 Entering Gaussian System, Link 0=g09
 Input=/home/long/gaussian/Cu_coord output1/minusglu/input_chk/crystal_H2Qmutation_Zn_high_de2_minus_glu.com
 Output=/home/long/gaussian/Cu_coord output1/minusglu/input_chk/crystal_H2Qmutation_Zn_high_de2_minus_glu.log
 Initial command:
 /home/long/gaussian/g09/l1.exe "/home/long/gaussian/Gau-9303.inp" -scrdir="/home/long/gaussian/"
 Entering Link 1 = /home/long/gaussian/g09/l1.exe PID=      9306.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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 This is part of the Gaussian(R) 09 program.  It is based on
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 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                20-Apr-2020 
 ******************************************
 %chk=crystal_H2Qmutation_Zn_high_de2_minus_glu.chk
 -------------------------------------
 # opt b3lyp/lanl2dz geom=connectivity
 -------------------------------------
 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5/2;
 7//1,2,3,16;
 1/14=-1,18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1/1;
 99/9=1/99;
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  2 Multiplicity = 1
 C                    -1   -4.06206   3.30773   1.82759 
 C                    0    -4.0124    3.14549   0.28339 
 C                    0    -2.70074   2.58475  -0.1846 
 C                    0    -2.33828   1.32083  -0.61888 
 N                    0    -1.50342   3.31789  -0.16661 
 C                    0    -0.47027   2.51938  -0.5547 
 N                    0    -0.94765   1.29256  -0.84057 
 C                    -1    4.11203   2.28696   2.56308 
 C                    0     4.55685   1.08412   1.68463 
 C                    0     3.59523   0.81356   0.55977 
 C                    0     2.36501   0.17396   0.54101 
 N                    0     3.77278   1.28767  -0.7488 
 C                    0     2.69435   0.94332  -1.51414 
 N                    0     1.81837   0.26061  -0.74954 
 H                    0    -3.91629   2.3463    2.33251 
 H                    0    -5.03985   3.70225   2.12508 
 H                    0    -3.29916   4.00762   2.19162 
 H                    0    -4.81434   2.47361  -0.04134 
 H                    0    -4.20174   4.11392  -0.19968 
 H                    0    -2.96622   0.4616   -0.7855 
 H                    0    -1.42342   4.2956    0.09443 
 H                    0     0.55738   2.83485  -0.61398 
 H                    0     4.05684   3.21401   1.9797 
 H                    0     3.13185   2.10234   3.01855 
 H                    0     4.83465   2.44327   3.37105 
 H                    0     4.63632   0.18783   2.31047 
 H                    0     5.56108   1.27048   1.2822 
 H                    0     1.8612   -0.33378   1.34717 
 H                    0     4.59431   1.7821   -1.08275 
 H                    0     2.59533   1.16692  -2.56449 
 O                    0    -1.34402  -1.02824  -2.55184 
 H                    0    -1.66664  -1.95152  -2.52891 
 H                    0    -1.4977   -0.61348  -3.42685 
 C                    -1   -2.87794  -3.55192   2.49795 
 H                    0    -3.00168  -4.63563   2.62034 
 H                    0    -2.36151  -3.1697    3.3889 
 H                    0    -3.87921  -3.10773   2.47572 
 C                    0    -2.10253  -3.21183   1.20944 
 H                    0    -2.0146   -2.12134   1.11167 
 H                    0    -2.66366  -3.57741   0.33532 
 C                    0    -0.6851   -3.83423   1.21098 
 H                    0    -0.74456  -4.92933   1.25649 
 H                    0    -0.15379  -3.5144    2.12222 
 C                    0     0.17723  -3.4132    0.03184 
 O                    0     0.10942  -2.21409  -0.43318 
 N                    0     1.03511  -4.30663  -0.49345 
 H                    0     1.68512  -4.03971  -1.22775 
 H                    0     1.09676  -5.24976  -0.12382 
 Zn                   0     0.00606  -0.38616  -1.14206 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0621         Frozen                          !
 ! Y1    R(1,-2)                 3.3077         Frozen                          !
 ! Z1    R(1,-3)                 1.8276         Frozen                          !
 ! X8    R(8,-1)                 4.112          Frozen                          !
 ! Y8    R(8,-2)                 2.287          Frozen                          !
 ! Z8    R(8,-3)                 2.5631         Frozen                          !
 ! X34   R(34,-1)               -2.8779         Frozen                          !
 ! Y34   R(34,-2)               -3.5519         Frozen                          !
 ! Z34   R(34,-3)                2.4979         Frozen                          !
 ! R1    R(1,2)                  1.5535         estimate D2E/DX2                !
 ! R2    R(1,15)                 1.0957         estimate D2E/DX2                !
 ! R3    R(1,16)                 1.0955         estimate D2E/DX2                !
 ! R4    R(1,17)                 1.0974         estimate D2E/DX2                !
 ! R5    R(2,3)                  1.5013         estimate D2E/DX2                !
 ! R6    R(2,18)                 1.0954         estimate D2E/DX2                !
 ! R7    R(2,19)                 1.0987         estimate D2E/DX2                !
 ! R8    R(3,4)                  1.3847         estimate D2E/DX2                !
 ! R9    R(3,5)                  1.4041         estimate D2E/DX2                !
 ! R10   R(4,7)                  1.4085         estimate D2E/DX2                !
 ! R11   R(4,20)                 1.0772         estimate D2E/DX2                !
 ! R12   R(5,6)                  1.3622         estimate D2E/DX2                !
 ! R13   R(5,21)                 1.0151         estimate D2E/DX2                !
 ! R14   R(6,7)                  1.3471         estimate D2E/DX2                !
 ! R15   R(6,22)                 1.0766         estimate D2E/DX2                !
 ! R16   R(7,49)                 1.9541         estimate D2E/DX2                !
 ! R17   R(8,9)                  1.5545         estimate D2E/DX2                !
 ! R18   R(8,23)                 1.0967         estimate D2E/DX2                !
 ! R19   R(8,24)                 1.0965         estimate D2E/DX2                !
 ! R20   R(8,25)                 1.0952         estimate D2E/DX2                !
 ! R21   R(9,10)                 1.5044         estimate D2E/DX2                !
 ! R22   R(9,26)                 1.0961         estimate D2E/DX2                !
 ! R23   R(9,27)                 1.0978         estimate D2E/DX2                !
 ! R24   R(10,11)                1.3867         estimate D2E/DX2                !
 ! R25   R(10,12)                1.4031         estimate D2E/DX2                !
 ! R26   R(11,14)                1.4042         estimate D2E/DX2                !
 ! R27   R(11,28)                1.0777         estimate D2E/DX2                !
 ! R28   R(12,13)                1.3665         estimate D2E/DX2                !
 ! R29   R(12,29)                1.0153         estimate D2E/DX2                !
 ! R30   R(13,14)                1.3483         estimate D2E/DX2                !
 ! R31   R(13,30)                1.0784         estimate D2E/DX2                !
 ! R32   R(14,49)                1.9639         estimate D2E/DX2                !
 ! R33   R(31,32)                0.9783         estimate D2E/DX2                !
 ! R34   R(31,33)                0.9804         estimate D2E/DX2                !
 ! R35   R(31,49)                2.0549         estimate D2E/DX2                !
 ! R36   R(34,35)                1.0976         estimate D2E/DX2                !
 ! R37   R(34,36)                1.0985         estimate D2E/DX2                !
 ! R38   R(34,37)                1.0956         estimate D2E/DX2                !
 ! R39   R(34,38)                1.5418         estimate D2E/DX2                !
 ! R40   R(38,39)                1.0984         estimate D2E/DX2                !
 ! R41   R(38,40)                1.1012         estimate D2E/DX2                !
 ! R42   R(38,41)                1.5481         estimate D2E/DX2                !
 ! R43   R(41,42)                1.0977         estimate D2E/DX2                !
 ! R44   R(41,43)                1.1022         estimate D2E/DX2                !
 ! R45   R(41,44)                1.5203         estimate D2E/DX2                !
 ! R46   R(44,45)                1.2879         estimate D2E/DX2                !
 ! R47   R(44,46)                1.3454         estimate D2E/DX2                !
 ! R48   R(45,49)                1.9633         estimate D2E/DX2                !
 ! R49   R(46,47)                1.0163         estimate D2E/DX2                !
 ! R50   R(46,48)                1.0149         estimate D2E/DX2                !
 ! A1    A(2,1,15)             111.234          estimate D2E/DX2                !
 ! A2    A(2,1,16)             109.6371         estimate D2E/DX2                !
 ! A3    A(2,1,17)             111.9692         estimate D2E/DX2                !
 ! A4    A(15,1,16)            108.0346         estimate D2E/DX2                !
 ! A5    A(15,1,17)            108.3159         estimate D2E/DX2                !
 ! A6    A(16,1,17)            107.4997         estimate D2E/DX2                !
 ! A7    A(1,2,3)              112.135          estimate D2E/DX2                !
 ! A8    A(1,2,18)             109.592          estimate D2E/DX2                !
 ! A9    A(1,2,19)             109.8464         estimate D2E/DX2                !
 ! A10   A(3,2,18)             108.5484         estimate D2E/DX2                !
 ! A11   A(3,2,19)             110.0436         estimate D2E/DX2                !
 ! A12   A(18,2,19)            106.5071         estimate D2E/DX2                !
 ! A13   A(2,3,4)              131.8649         estimate D2E/DX2                !
 ! A14   A(2,3,5)              123.0939         estimate D2E/DX2                !
 ! A15   A(4,3,5)              104.9163         estimate D2E/DX2                !
 ! A16   A(3,4,7)              109.0339         estimate D2E/DX2                !
 ! A17   A(3,4,20)             128.6075         estimate D2E/DX2                !
 ! A18   A(7,4,20)             122.3576         estimate D2E/DX2                !
 ! A19   A(3,5,6)              109.6957         estimate D2E/DX2                !
 ! A20   A(3,5,21)             124.9893         estimate D2E/DX2                !
 ! A21   A(6,5,21)             125.3148         estimate D2E/DX2                !
 ! A22   A(5,6,7)              108.9976         estimate D2E/DX2                !
 ! A23   A(5,6,22)             124.6019         estimate D2E/DX2                !
 ! A24   A(7,6,22)             126.4002         estimate D2E/DX2                !
 ! A25   A(4,7,6)              107.3496         estimate D2E/DX2                !
 ! A26   A(4,7,49)             121.5606         estimate D2E/DX2                !
 ! A27   A(6,7,49)             129.9522         estimate D2E/DX2                !
 ! A28   A(9,8,23)             111.585          estimate D2E/DX2                !
 ! A29   A(9,8,24)             111.1165         estimate D2E/DX2                !
 ! A30   A(9,8,25)             109.7879         estimate D2E/DX2                !
 ! A31   A(23,8,24)            108.5603         estimate D2E/DX2                !
 ! A32   A(23,8,25)            107.7571         estimate D2E/DX2                !
 ! A33   A(24,8,25)            107.9028         estimate D2E/DX2                !
 ! A34   A(8,9,10)             112.2589         estimate D2E/DX2                !
 ! A35   A(8,9,26)             109.3194         estimate D2E/DX2                !
 ! A36   A(8,9,27)             109.7292         estimate D2E/DX2                !
 ! A37   A(10,9,26)            109.0389         estimate D2E/DX2                !
 ! A38   A(10,9,27)            109.9476         estimate D2E/DX2                !
 ! A39   A(26,9,27)            106.3684         estimate D2E/DX2                !
 ! A40   A(9,10,11)            131.3118         estimate D2E/DX2                !
 ! A41   A(9,10,12)            123.7577         estimate D2E/DX2                !
 ! A42   A(11,10,12)           104.8033         estimate D2E/DX2                !
 ! A43   A(10,11,14)           109.2285         estimate D2E/DX2                !
 ! A44   A(10,11,28)           128.4547         estimate D2E/DX2                !
 ! A45   A(14,11,28)           122.314          estimate D2E/DX2                !
 ! A46   A(10,12,13)           109.7138         estimate D2E/DX2                !
 ! A47   A(10,12,29)           125.008          estimate D2E/DX2                !
 ! A48   A(13,12,29)           125.2436         estimate D2E/DX2                !
 ! A49   A(12,13,14)           108.8271         estimate D2E/DX2                !
 ! A50   A(12,13,30)           124.4505         estimate D2E/DX2                !
 ! A51   A(14,13,30)           126.6996         estimate D2E/DX2                !
 ! A52   A(11,14,13)           107.4272         estimate D2E/DX2                !
 ! A53   A(11,14,49)           121.5072         estimate D2E/DX2                !
 ! A54   A(13,14,49)           130.7637         estimate D2E/DX2                !
 ! A55   A(32,31,33)           111.6213         estimate D2E/DX2                !
 ! A56   A(32,31,49)           119.7017         estimate D2E/DX2                !
 ! A57   A(33,31,49)           125.6679         estimate D2E/DX2                !
 ! A58   A(35,34,36)           107.8257         estimate D2E/DX2                !
 ! A59   A(35,34,37)           107.4291         estimate D2E/DX2                !
 ! A60   A(35,34,38)           111.5728         estimate D2E/DX2                !
 ! A61   A(36,34,37)           107.7605         estimate D2E/DX2                !
 ! A62   A(36,34,38)           111.3859         estimate D2E/DX2                !
 ! A63   A(37,34,38)           110.6856         estimate D2E/DX2                !
 ! A64   A(34,38,39)           109.49           estimate D2E/DX2                !
 ! A65   A(34,38,40)           109.5041         estimate D2E/DX2                !
 ! A66   A(34,38,41)           111.775          estimate D2E/DX2                !
 ! A67   A(39,38,40)           107.4419         estimate D2E/DX2                !
 ! A68   A(39,38,41)           109.0237         estimate D2E/DX2                !
 ! A69   A(40,38,41)           109.5051         estimate D2E/DX2                !
 ! A70   A(38,41,42)           110.5829         estimate D2E/DX2                !
 ! A71   A(38,41,43)           108.9968         estimate D2E/DX2                !
 ! A72   A(38,41,44)           114.031          estimate D2E/DX2                !
 ! A73   A(42,41,43)           106.3391         estimate D2E/DX2                !
 ! A74   A(42,41,44)           109.8271         estimate D2E/DX2                !
 ! A75   A(43,41,44)           106.7042         estimate D2E/DX2                !
 ! A76   A(41,44,45)           120.5329         estimate D2E/DX2                !
 ! A77   A(41,44,46)           118.7242         estimate D2E/DX2                !
 ! A78   A(45,44,46)           120.7221         estimate D2E/DX2                !
 ! A79   A(44,46,47)           121.0305         estimate D2E/DX2                !
 ! A80   A(44,46,48)           120.9082         estimate D2E/DX2                !
 ! A81   A(47,46,48)           117.9278         estimate D2E/DX2                !
 ! A82   A(7,49,14)             97.8528         estimate D2E/DX2                !
 ! A83   A(7,49,31)             93.0739         estimate D2E/DX2                !
 ! A84   A(7,49,45)            140.3383         estimate D2E/DX2                !
 ! A85   A(14,49,31)           147.8154         estimate D2E/DX2                !
 ! A86   A(14,49,45)           100.7121         estimate D2E/DX2                !
 ! A87   A(31,49,45)            89.5064         estimate D2E/DX2                !
 ! A88   L(44,45,49,9,-1)      180.0            estimate D2E/DX2                !
 ! A89   L(44,45,49,9,-2)      180.0            estimate D2E/DX2                !
 ! D1    D(15,1,2,3)           -59.6097         estimate D2E/DX2                !
 ! D2    D(15,1,2,18)           61.0076         estimate D2E/DX2                !
 ! D3    D(15,1,2,19)          177.694          estimate D2E/DX2                !
 ! D4    D(16,1,2,3)          -179.0353         estimate D2E/DX2                !
 ! D5    D(16,1,2,18)          -58.418          estimate D2E/DX2                !
 ! D6    D(16,1,2,19)           58.2683         estimate D2E/DX2                !
 ! D7    D(17,1,2,3)            61.7419         estimate D2E/DX2                !
 ! D8    D(17,1,2,18)         -177.6409         estimate D2E/DX2                !
 ! D9    D(17,1,2,19)          -60.9545         estimate D2E/DX2                !
 ! D10   D(1,2,3,4)            103.7512         estimate D2E/DX2                !
 ! D11   D(1,2,3,5)            -71.539          estimate D2E/DX2                !
 ! D12   D(18,2,3,4)           -17.4685         estimate D2E/DX2                !
 ! D13   D(18,2,3,5)           167.2414         estimate D2E/DX2                !
 ! D14   D(19,2,3,4)          -133.6642         estimate D2E/DX2                !
 ! D15   D(19,2,3,5)            51.0457         estimate D2E/DX2                !
 ! D16   D(2,3,4,7)           -175.1927         estimate D2E/DX2                !
 ! D17   D(2,3,4,20)             5.1582         estimate D2E/DX2                !
 ! D18   D(5,3,4,7)              0.7251         estimate D2E/DX2                !
 ! D19   D(5,3,4,20)          -178.924          estimate D2E/DX2                !
 ! D20   D(2,3,5,6)            175.5287         estimate D2E/DX2                !
 ! D21   D(2,3,5,21)            -4.6076         estimate D2E/DX2                !
 ! D22   D(4,3,5,6)             -0.8431         estimate D2E/DX2                !
 ! D23   D(4,3,5,21)           179.0206         estimate D2E/DX2                !
 ! D24   D(3,4,7,6)             -0.3605         estimate D2E/DX2                !
 ! D25   D(3,4,7,49)           168.5842         estimate D2E/DX2                !
 ! D26   D(20,4,7,6)           179.3149         estimate D2E/DX2                !
 ! D27   D(20,4,7,49)          -11.7404         estimate D2E/DX2                !
 ! D28   D(3,5,6,7)              0.6485         estimate D2E/DX2                !
 ! D29   D(3,5,6,22)          -179.1528         estimate D2E/DX2                !
 ! D30   D(21,5,6,7)          -179.2147         estimate D2E/DX2                !
 ! D31   D(21,5,6,22)            0.9841         estimate D2E/DX2                !
 ! D32   D(5,6,7,4)             -0.1779         estimate D2E/DX2                !
 ! D33   D(5,6,7,49)          -167.8711         estimate D2E/DX2                !
 ! D34   D(22,6,7,4)           179.6188         estimate D2E/DX2                !
 ! D35   D(22,6,7,49)           11.9256         estimate D2E/DX2                !
 ! D36   D(4,7,49,14)         -161.7303         estimate D2E/DX2                !
 ! D37   D(4,7,49,31)           48.6162         estimate D2E/DX2                !
 ! D38   D(4,7,49,45)          -44.3217         estimate D2E/DX2                !
 ! D39   D(6,7,49,14)            4.456          estimate D2E/DX2                !
 ! D40   D(6,7,49,31)         -145.1974         estimate D2E/DX2                !
 ! D41   D(6,7,49,45)          121.8647         estimate D2E/DX2                !
 ! D42   D(23,8,9,10)          -61.0002         estimate D2E/DX2                !
 ! D43   D(23,8,9,26)          177.8688         estimate D2E/DX2                !
 ! D44   D(23,8,9,27)           61.5748         estimate D2E/DX2                !
 ! D45   D(24,8,9,10)           60.3145         estimate D2E/DX2                !
 ! D46   D(24,8,9,26)          -60.8165         estimate D2E/DX2                !
 ! D47   D(24,8,9,27)         -177.1105         estimate D2E/DX2                !
 ! D48   D(25,8,9,10)          179.5998         estimate D2E/DX2                !
 ! D49   D(25,8,9,26)           58.4688         estimate D2E/DX2                !
 ! D50   D(25,8,9,27)          -57.8253         estimate D2E/DX2                !
 ! D51   D(8,9,10,11)          -78.4336         estimate D2E/DX2                !
 ! D52   D(8,9,10,12)           96.8149         estimate D2E/DX2                !
 ! D53   D(26,9,10,11)          42.8584         estimate D2E/DX2                !
 ! D54   D(26,9,10,12)        -141.8931         estimate D2E/DX2                !
 ! D55   D(27,9,10,11)         159.115          estimate D2E/DX2                !
 ! D56   D(27,9,10,12)         -25.6365         estimate D2E/DX2                !
 ! D57   D(9,10,11,14)         176.0074         estimate D2E/DX2                !
 ! D58   D(9,10,11,28)          -4.5996         estimate D2E/DX2                !
 ! D59   D(12,10,11,14)          0.0921         estimate D2E/DX2                !
 ! D60   D(12,10,11,28)        179.4852         estimate D2E/DX2                !
 ! D61   D(9,10,12,13)        -176.3759         estimate D2E/DX2                !
 ! D62   D(9,10,12,29)           5.6738         estimate D2E/DX2                !
 ! D63   D(11,10,12,13)         -0.0657         estimate D2E/DX2                !
 ! D64   D(11,10,12,29)       -178.016          estimate D2E/DX2                !
 ! D65   D(10,11,14,13)         -0.0869         estimate D2E/DX2                !
 ! D66   D(10,11,14,49)       -174.4152         estimate D2E/DX2                !
 ! D67   D(28,11,14,13)       -179.5245         estimate D2E/DX2                !
 ! D68   D(28,11,14,49)          6.1472         estimate D2E/DX2                !
 ! D69   D(10,12,13,14)          0.0138         estimate D2E/DX2                !
 ! D70   D(10,12,13,30)       -178.3457         estimate D2E/DX2                !
 ! D71   D(29,12,13,14)        177.9582         estimate D2E/DX2                !
 ! D72   D(29,12,13,30)         -0.4014         estimate D2E/DX2                !
 ! D73   D(12,13,14,11)          0.0441         estimate D2E/DX2                !
 ! D74   D(12,13,14,49)        173.657          estimate D2E/DX2                !
 ! D75   D(30,13,14,11)        178.3569         estimate D2E/DX2                !
 ! D76   D(30,13,14,49)         -8.0302         estimate D2E/DX2                !
 ! D77   D(11,14,49,7)          92.0221         estimate D2E/DX2                !
 ! D78   D(11,14,49,31)       -159.2683         estimate D2E/DX2                !
 ! D79   D(11,14,49,45)        -52.7622         estimate D2E/DX2                !
 ! D80   D(13,14,49,7)         -80.8264         estimate D2E/DX2                !
 ! D81   D(13,14,49,31)         27.8831         estimate D2E/DX2                !
 ! D82   D(13,14,49,45)        134.3893         estimate D2E/DX2                !
 ! D83   D(32,31,49,7)        -135.5921         estimate D2E/DX2                !
 ! D84   D(32,31,49,14)        114.3968         estimate D2E/DX2                !
 ! D85   D(32,31,49,45)          4.8068         estimate D2E/DX2                !
 ! D86   D(33,31,49,7)          65.7275         estimate D2E/DX2                !
 ! D87   D(33,31,49,14)        -44.2836         estimate D2E/DX2                !
 ! D88   D(33,31,49,45)       -153.8736         estimate D2E/DX2                !
 ! D89   D(35,34,38,39)        178.9694         estimate D2E/DX2                !
 ! D90   D(35,34,38,40)         61.4097         estimate D2E/DX2                !
 ! D91   D(35,34,38,41)        -60.1187         estimate D2E/DX2                !
 ! D92   D(36,34,38,39)        -60.4761         estimate D2E/DX2                !
 ! D93   D(36,34,38,40)       -178.0358         estimate D2E/DX2                !
 ! D94   D(36,34,38,41)         60.4357         estimate D2E/DX2                !
 ! D95   D(37,34,38,39)         59.3939         estimate D2E/DX2                !
 ! D96   D(37,34,38,40)        -58.1658         estimate D2E/DX2                !
 ! D97   D(37,34,38,41)       -179.6942         estimate D2E/DX2                !
 ! D98   D(34,38,41,42)         61.6835         estimate D2E/DX2                !
 ! D99   D(34,38,41,43)        -54.8741         estimate D2E/DX2                !
 ! D100  D(34,38,41,44)       -173.9741         estimate D2E/DX2                !
 ! D101  D(39,38,41,42)       -177.134          estimate D2E/DX2                !
 ! D102  D(39,38,41,43)         66.3084         estimate D2E/DX2                !
 ! D103  D(39,38,41,44)        -52.7916         estimate D2E/DX2                !
 ! D104  D(40,38,41,42)        -59.8443         estimate D2E/DX2                !
 ! D105  D(40,38,41,43)       -176.402          estimate D2E/DX2                !
 ! D106  D(40,38,41,44)         64.498          estimate D2E/DX2                !
 ! D107  D(38,41,44,45)         36.8161         estimate D2E/DX2                !
 ! D108  D(38,41,44,46)       -144.8296         estimate D2E/DX2                !
 ! D109  D(42,41,44,45)        161.5625         estimate D2E/DX2                !
 ! D110  D(42,41,44,46)        -20.0831         estimate D2E/DX2                !
 ! D111  D(43,41,44,45)        -83.576          estimate D2E/DX2                !
 ! D112  D(43,41,44,46)         94.7784         estimate D2E/DX2                !
 ! D113  D(41,44,49,7)          -0.926          estimate D2E/DX2                !
 ! D114  D(41,44,49,14)        115.5632         estimate D2E/DX2                !
 ! D115  D(41,44,49,31)        -95.1484         estimate D2E/DX2                !
 ! D116  D(46,44,49,7)        -179.2473         estimate D2E/DX2                !
 ! D117  D(46,44,49,14)        -62.7581         estimate D2E/DX2                !
 ! D118  D(46,44,49,31)         86.5304         estimate D2E/DX2                !
 ! D119  D(41,44,46,47)       -174.6124         estimate D2E/DX2                !
 ! D120  D(41,44,46,48)          1.0988         estimate D2E/DX2                !
 ! D121  D(45,44,46,47)          3.7388         estimate D2E/DX2                !
 ! D122  D(45,44,46,48)        179.45           estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    280 maximum allowed number of steps=    294.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.012401    3.145493    0.283391
      3          6           0       -2.700740    2.584750   -0.184595
      4          6           0       -2.338277    1.320833   -0.618881
      5          7           0       -1.503424    3.317895   -0.166609
      6          6           0       -0.470268    2.519382   -0.554696
      7          7           0       -0.947650    1.292558   -0.840566
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.556853    1.084125    1.684629
     10          6           0        3.595230    0.813562    0.559771
     11          6           0        2.365005    0.173962    0.541006
     12          7           0        3.772783    1.287672   -0.748797
     13          6           0        2.694348    0.943318   -1.514135
     14          7           0        1.818366    0.260611   -0.749540
     15          1           0       -3.916287    2.346295    2.332507
     16          1           0       -5.039847    3.702248    2.125080
     17          1           0       -3.299159    4.007623    2.191622
     18          1           0       -4.814342    2.473612   -0.041342
     19          1           0       -4.201738    4.113915   -0.199679
     20          1           0       -2.966222    0.461604   -0.785498
     21          1           0       -1.423418    4.295603    0.094429
     22          1           0        0.557385    2.834846   -0.613983
     23          1           0        4.056844    3.214015    1.979705
     24          1           0        3.131849    2.102340    3.018552
     25          1           0        4.834646    2.443268    3.371054
     26          1           0        4.636316    0.187826    2.310472
     27          1           0        5.561075    1.270480    1.282204
     28          1           0        1.861201   -0.333778    1.347173
     29          1           0        4.594307    1.782098   -1.082748
     30          1           0        2.595327    1.166921   -2.564488
     31          8           0       -1.344021   -1.028237   -2.551842
     32          1           0       -1.666640   -1.951518   -2.528911
     33          1           0       -1.497696   -0.613479   -3.426848
     34          6           0       -2.877938   -3.551925    2.497945
     35          1           0       -3.001682   -4.635626    2.620338
     36          1           0       -2.361512   -3.169700    3.388903
     37          1           0       -3.879214   -3.107734    2.475721
     38          6           0       -2.102525   -3.211828    1.209436
     39          1           0       -2.014601   -2.121342    1.111667
     40          1           0       -2.663662   -3.577411    0.335324
     41          6           0       -0.685101   -3.834233    1.210982
     42          1           0       -0.744559   -4.929329    1.256491
     43          1           0       -0.153790   -3.514403    2.122221
     44          6           0        0.177231   -3.413198    0.031842
     45          8           0        0.109424   -2.214091   -0.433178
     46          7           0        1.035106   -4.306625   -0.493449
     47          1           0        1.685119   -4.039709   -1.227751
     48          1           0        1.096757   -5.249764   -0.123816
     49         30           0        0.006060   -0.386159   -1.142059
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553487   0.000000
     3  C    2.534711   1.501300   0.000000
     4  C    3.592267   2.635560   1.384727   0.000000
     5  N    3.243999   2.554836   1.404062   2.211286   0.000000
     6  C    4.381520   3.693388   2.261913   2.220382   1.362221
     7  N    4.569408   3.753578   2.274507   1.408469   2.205696
     8  C    8.270345   8.481768   7.352019   7.257044   6.328296
     9  C    8.902275   8.924395   7.643202   7.273583   6.718912
    10  C    8.152442   7.961806   6.582585   6.070671   5.726743
    11  C    7.265187   7.040432   5.656869   4.978103   5.034857
    12  N    8.491356   8.070068   6.626253   6.112530   5.683230
    13  C    7.899783   7.284309   5.793871   5.125554   5.007568
    14  N    7.106751   6.586907   5.113033   4.291716   4.552042
    15  H    1.095695   2.201551   2.805391   3.500340   3.607145
    16  H    1.095544   2.181155   3.472005   4.527576   4.231530
    17  H    1.097448   2.212087   2.833564   4.005130   3.043295
    18  H    2.180498   1.095439   2.121365   2.791658   3.419165
    19  H    2.186150   1.098657   2.142795   3.383715   2.813475
    20  H    4.016154   3.072504   2.222457   1.077196   3.268211
    21  H    3.307894   2.839242   2.153236   3.192966   1.015113
    22  H    5.246346   4.667411   3.295800   3.267585   2.163426
    23  H    8.120869   8.245901   7.123560   7.157817   5.961043
    24  H    7.390784   7.720725   6.671729   6.615433   5.754006
    25  H    9.070885   9.396650   8.333349   8.284338   7.311030
    26  H    9.253578   9.362540   8.111904   7.649167   7.323228
    27  H    9.851525   9.806363   8.493315   8.125049   7.496540
    28  H    6.969676   6.909137   5.628093   4.923284   5.191046
    29  H    9.259064   8.820465   7.393824   6.963379   6.354550
    30  H    8.257976   7.462388   5.976826   5.305612   5.213087
    31  O    6.735556   5.707786   4.527495   3.200470   4.960202
    32  H    7.237179   6.276238   5.209885   3.848063   5.777008
    33  H    7.039950   5.849742   4.710433   3.511810   5.107337
    34  C    6.993308   7.144695   6.699716   5.809441   7.495569
    35  H    8.052933   8.187105   7.751906   6.812639   8.559810
    36  H    6.876529   7.228506   6.782231   6.018950   7.447608
    37  H    6.450710   6.627737   6.393001   5.618119   7.342683
    38  C    6.835677   6.702292   5.991786   4.893193   6.699978
    39  H    5.846317   5.693575   4.929339   3.866281   5.610756
    40  H    7.182443   6.857057   6.184166   5.000917   7.010230
    41  C    7.924118   7.787678   6.871228   5.714551   7.329416
    42  H    8.898375   8.765185   7.897136   6.717253   8.403440
    43  H    7.867836   7.913557   7.000573   5.972029   7.330795
    44  C    8.146602   7.786701   6.656195   5.400210   6.940576
    45  O    7.280303   6.799122   5.566659   4.303651   5.768467
    46  N    9.452337   9.034095   7.844934   6.562296   8.042653
    47  H    9.815802   9.293676   8.012951   6.730070   8.088706
    48  H   10.180963   9.836140   8.706565   7.430833   8.953633
    49  Zn   6.246054   5.536471   4.131562   2.946770   4.117045
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347113   0.000000
     8  C    5.547250   6.178509   0.000000
     9  C    5.687397   6.059671   1.554465   0.000000
    10  C    4.547542   4.777880   2.539927   1.504403   0.000000
    11  C    3.839314   3.759479   3.406703   2.634477   1.386685
    12  N    4.422473   4.721327   3.475946   2.564714   1.403087
    13  C    3.663236   3.720190   4.520938   3.704166   2.264843
    14  N    3.221469   2.953650   4.510036   3.755351   2.275367
    15  H    4.498994   4.471192   8.031843   8.591096   7.868593
    16  H    5.427837   5.598905   9.271012   9.957169   9.239007
    17  H    4.214231   4.700568   7.617370   8.397667   7.771587
    18  H    4.374541   4.121281   9.300426   9.629588   8.592905
    19  H    4.073382   4.354295   8.949262   9.457440   8.500695
    20  H    3.243071   2.183610   8.040305   7.942652   6.707181
    21  H    2.117738   3.181014   6.385142   6.971798   6.126009
    22  H    1.076616   2.166823   4.798896   4.934003   3.832988
    23  H    5.234543   6.057300   1.096726   2.207603   2.826919
    24  H    5.090901   5.673698   1.096487   2.201534   2.814476
    25  H    6.599956   7.245469   1.095185   2.183683   3.477845
    26  H    6.302582   6.506162   2.178313   1.096059   2.130811
    27  H    6.427368   6.846177   2.184862   1.097787   2.143649
    28  H    4.146490   3.914181   3.662363   3.064452   2.223342
    29  H    5.145128   5.568805   3.712082   2.854285   2.152692
    30  H    3.907210   3.942129   5.463226   4.680752   3.299343
    31  O    4.163849   2.910612   8.180551   7.565055   6.121320
    32  H    5.031678   3.727128   8.791249   8.105610   6.698724
    33  H    4.372606   3.259506   8.704067   8.103494   6.623252
    34  C    7.209456   6.191985   9.108040   8.799463   8.044619
    35  H    8.226970   7.165212   9.926243   9.524839   8.801070
    36  H    7.175962   6.308657   8.506691   8.298394   7.704099
    37  H    7.243534   6.241346   9.642108   9.453292   8.655330
    38  C    6.214756   5.081903   8.407714   7.939039   7.006443
    39  H    5.167016   4.074838   7.686044   7.333983   6.355191
    40  H    6.540183   5.295659   9.233833   8.699792   7.648840
    41  C    6.597893   5.528270   7.893641   7.203656   6.351953
    42  H    7.670655   6.568925   8.795931   8.028070   7.231873
    43  H    6.608525   5.702209   7.214384   6.597583   5.935292
    44  C    5.996565   4.916359   7.374386   6.491433   5.461403
    45  O    4.770386   3.685100   6.727394   5.928149   4.722655
    46  N    6.990299   5.950014   7.892094   6.797566   5.820638
    47  H    6.936885   5.959400   7.764471   6.556103   5.513438
    48  H    7.937308   6.891683   8.550640   7.440489   6.593449
    49  Zn   3.002342   1.954112   6.142685   5.555323   4.149422
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210380   0.000000
    13  C    2.219004   1.366508   0.000000
    14  N    1.404219   2.207849   1.348347   0.000000
    15  H    6.883542   8.350863   7.775956   6.836325   0.000000
    16  H    8.354037   9.578715   8.981834   8.194107   1.773138
    17  H    7.035926   8.127519   7.684057   6.991395   1.777837
    18  H    7.561121   8.697452   7.803291   7.027926   2.541234
    19  H    7.693762   8.478335   7.703018   7.168819   3.101278
    20  H    5.501303   6.789545   5.727566   4.788943   3.765188
    21  H    5.616005   6.062935   5.548088   5.244293   3.875976
    22  H    3.417865   3.570813   2.992451   2.869693   5.379055
    23  H    3.764850   3.352046   4.383991   4.602408   8.027965
    24  H    3.231861   3.907352   4.698936   4.394966   7.085648
    25  H    4.388399   4.408642   5.540379   5.553488   8.812878
    26  H    2.879245   3.363699   4.355413   4.160506   8.820799
    27  H    3.459276   2.706150   4.018043   4.376721   9.595880
    28  H    1.077740   3.267466   3.242251   2.179757   6.444614
    29  H    3.192564   1.015324   2.121201   3.183049   9.187627
    30  H    3.268503   2.167422   1.078446   2.172350   8.232412
    31  O    4.976732   5.898820   4.612189   3.861361   6.469999
    32  H    5.495109   6.576358   5.331797   4.494991   6.867714
    33  H    5.593245   6.210014   4.863673   4.350664   6.912309
    34  C    6.723116   8.842800   8.206970   6.865628   5.991205
    35  H    7.500473   9.608845   8.981272   7.652586   7.047452
    36  H    6.452174   8.638188   8.155882   6.809194   5.827478
    37  H    7.314569   9.395220   8.691472   7.362776   5.456035
    38  C    5.645281   7.655026   6.906017   5.591852   5.953465
    39  H    4.977452   6.969685   6.201708   4.881539   5.006660
    40  H    6.277149   8.140772   7.250225   5.999660   6.375586
    41  C    5.081106   7.067345   6.455380   5.184471   7.063803
    42  H    6.018712   7.942208   7.347819   6.126028   8.009518
    43  H    4.737996   6.835250   6.419210   5.136841   6.967667
    44  C    4.232413   5.969553   5.263568   4.098872   7.431131
    45  O    3.426292   5.077613   4.221319   3.024023   6.682252
    46  N    4.786897   6.233477   5.599713   4.640983   8.761488
    47  H    4.620148   5.741839   5.092260   4.328878   9.210442
    48  H    5.609567   7.091528   6.545192   5.592537   9.426783
    49  Zn   2.951452   4.140600   3.022059   1.963883   5.909630
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768523   0.000000
    18  H    2.500756   3.104046   0.000000
    19  H    2.505274   2.558177   1.758110   0.000000
    20  H    4.824226   4.642019   2.831518   3.899880   0.000000
    21  H    4.189770   2.828349   3.851812   2.799745   4.225407
    22  H    6.291570   4.911187   5.414228   4.945393   4.251765
    23  H    9.110943   7.401723   9.128569   8.588580   8.034025
    24  H    8.374641   6.758090   8.523072   8.257418   7.372197
    25  H   10.032103   8.366424  10.234664   9.858876   9.058557
    26  H   10.296293   8.807765  10.003538   9.991308   8.213316
    27  H   10.908872   9.317872  10.528466  10.275876   8.811610
    28  H    8.032379   6.796335   7.373757   7.676846   5.337128
    29  H   10.334121   8.830700   9.491333   9.142625   7.680733
    30  H    9.312132   8.089199   7.935799   7.776708   5.881590
    31  O    7.609876   7.189082   5.532512   6.335688   2.823319
    32  H    8.062458   7.775597   5.973090   6.974347   3.248316
    33  H    7.873768   7.494468   5.656140   6.330459   3.207662
    34  C    7.578648   7.577468   6.819438   8.233755   5.186251
    35  H    8.597647   8.658986   7.804584   9.270766   6.130475
    36  H    7.482940   7.336663   7.044851   8.325587   5.565758
    37  H    6.917071   7.144612   6.193665   7.708048   4.920292
    38  C    7.567741   7.383569   6.422041   7.749762   4.268469
    39  H    6.640280   6.354573   5.502870   6.736588   3.343116
    40  H    7.864026   7.834694   6.432898   7.861832   4.202549
    41  C    8.752024   8.324041   7.642503   8.805098   5.257724
    42  H    9.680293   9.341818   8.546990   9.790444   6.177998
    43  H    8.715137   8.153468   7.890378   8.942502   5.672145
    44  C    9.068027   8.474580   7.718528   8.711280   5.056028
    45  O    8.250015   7.564241   6.809668   7.660568   4.091830
    46  N   10.387675   9.753060   8.966162   9.920501   6.231527
    47  H   10.789093  10.064526   9.277603  10.109085   6.487864
    48  H   11.083950  10.506405   9.726172  10.759102   7.040265
    49  Zn   7.269831   6.429870   5.711930   6.232521   3.111318
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561100   0.000000
    23  H    5.895538   4.372322   0.000000
    24  H    5.840493   4.512178   1.780629   0.000000
    25  H    7.302793   5.859080   1.770559   1.772006   0.000000
    26  H    7.648859   5.674225   3.098873   2.535776   2.500238
    27  H    7.703591   5.574915   2.554711   3.099683   2.503283
    28  H    5.812853   3.947943   4.219926   3.216011   4.544167
    29  H    6.626949   4.198185   3.423137   4.366005   4.509020
    30  H    5.745329   3.277141   5.193873   5.686230   6.471034
    31  O    5.945781   4.721657   8.228058   7.801488   9.236231
    32  H    6.779940   5.614492   8.931328   8.380550   9.817864
    33  H    6.041853   4.901684   8.644850   8.387583   9.780272
    34  C    8.335239   7.891538   9.702458   8.267967   9.807579
    35  H    9.414775   8.884579  10.575919   9.120250  10.586895
    36  H    8.213667   7.784448   9.161492   7.622898   9.126358
    37  H    8.155421   8.033924  10.158324   8.751831  10.370468
    38  C    7.620101   6.852901   8.934349   7.675412   9.207445
    39  H    6.523914   5.844380   8.129081   6.925435   8.535378
    40  H    7.973743   7.238326   9.694980   8.546767  10.084089
    41  C    8.239298   7.025018   8.529640   7.285555   8.633686
    42  H    9.322586   8.091734   9.481063   8.220449   9.484414
    43  H    8.168236   6.950219   7.938599   6.568610   7.870065
    44  C    7.873474   6.292826   7.922469   6.933352   8.193903
    45  O    6.708509   5.071994   7.132212   6.299291   7.647934
    46  N    8.965950   7.158447   8.473925   7.602981   8.656324
    47  H    8.993808   6.993426   8.278246   7.605845   8.549709
    48  H    9.874863   8.117395   9.209911   8.250425   9.239517
    49  Zn   5.048881   3.310242   6.254239   5.768351   7.189513
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756319   0.000000
    28  H    2.983500   4.033229   0.000000
    29  H    3.749321   2.605645   4.225082   0.000000
    30  H    5.374895   4.858336   4.253485   2.563186   0.000000
    31  O    7.802905   8.225834   5.094903   6.732010   4.509693
    32  H    8.229440   8.783265   5.485142   7.431739   5.281126
    33  H    8.437122   8.691992   5.843946   6.953136   4.546023
    34  C    8.395528   9.795436   5.842960   9.854319   8.823398
    35  H    9.038845  10.487779   6.616229  10.611271   9.585326
    36  H    7.836172   9.323131   5.481097   9.638433   8.878029
    37  H    9.132484  10.474364   6.474629  10.410270   9.251814
    38  C    7.627706   8.878466   4.900334   8.662619   7.448877
    39  H    7.141714   8.302073   4.274657   7.983105   6.751165
    40  H    8.447952   9.594005   5.658567   9.133093   7.653402
    41  C    6.760422   8.067087   4.330749   8.042171   7.072971
    42  H    7.499998   8.843039   5.283683   8.889252   7.932149
    43  H    6.056984   7.500695   3.844121   7.801870   7.172007
    44  C    6.167898   7.244724   3.748157   6.909702   5.793583
    45  O    5.812879   6.693674   3.126332   6.041990   4.706744
    46  N    6.405526   7.398746   4.455764   7.077269   6.056666
    47  H    6.253050   7.037117   4.516100   6.509826   5.452003
    48  H    6.929763   8.026245   5.187976   7.911984   7.026836
    49  Zn   5.804196   6.283287   3.104927   5.075123   3.337614
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.978293   0.000000
    33  H    0.980447   1.620241   0.000000
    34  C    5.849979   5.412747   6.755938   0.000000
    35  H    6.520164   5.958317   7.416744   1.097589   0.000000
    36  H    6.396374   6.081722   7.330409   1.098452   1.774669
    37  H    6.002325   5.592733   6.836173   1.095606   1.767888
    38  C    4.414817   3.969083   5.349053   1.541812   2.196890
    39  H    3.881476   3.661110   4.810297   2.171102   3.093872
    40  H    4.071298   3.441137   4.929331   2.173360   2.540741
    41  C    4.739898   4.300563   5.704650   2.558223   2.827554
    42  H    5.484640   4.903761   6.413068   2.826615   2.653478
    43  H    5.426282   5.134623   6.404186   2.750192   3.100927
    44  C    3.831144   3.477618   4.754612   3.928735   4.277865
    45  O    2.829751   2.759611   3.755909   4.393815   4.986659
    46  N    4.543683   4.121780   5.353433   4.982963   5.108774
    47  H    4.471898   4.157866   5.167726   5.911026   6.093358
    48  H    5.447384   4.929429   6.255904   5.055145   4.970387
    49  Zn   2.054865   2.677990   2.744670   5.620422   6.423403
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772332   0.000000
    38  C    2.195205   2.184247   0.000000
    39  H    2.530851   2.512050   1.098385   0.000000
    40  H    3.095459   2.505885   1.101180   1.773168   0.000000
    41  C    2.827595   3.511370   1.548058   2.170583   2.178862
    42  H    3.202813   3.825022   2.190000   3.085251   2.521743
    43  H    2.568528   3.764190   2.173084   2.534651   3.081627
    44  C    4.215965   4.745587   2.573823   2.763881   2.861772
    45  O    4.650485   5.016924   2.930253   2.628047   3.184218
    46  N    5.282260   5.865480   3.734050   4.080757   3.859988
    47  H    6.200454   6.748784   4.579467   4.779219   4.644225
    48  H    5.350279   6.008841   4.020716   4.581920   4.141054
    49  Zn   5.820920   5.965790   4.237932   3.489013   4.415219
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097653   0.000000
    43  H    1.102242   1.760827   0.000000
    44  C    1.520282   2.155949   2.118844   0.000000
    45  O    2.441186   3.310104   2.879263   1.287904   0.000000
    46  N    2.467256   2.572403   2.980406   1.345397   2.288934
    47  H    3.406990   3.586951   3.857440   2.062236   2.539102
    48  H    2.638263   2.323440   3.101617   2.059789   3.207154
    49  Zn   4.231278   5.192000   4.524045   3.251200   1.963296
                   46         47         48         49
    46  N    0.000000
    47  H    1.016347   0.000000
    48  H    1.014859   1.740423   0.000000
    49  Zn   4.104837   4.021816   5.087345   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.062190   -3.310744    1.831499
      2          6           0        4.012515   -3.147578    0.287404
      3          6           0        2.700835   -2.586585   -0.180233
      4          6           0        2.338336   -1.322415   -0.613752
      5          7           0        1.503538   -3.319771   -0.162680
      6          6           0        0.470358   -2.521050   -0.550275
      7          7           0        0.947707   -1.294041   -0.835408
      8          6           0       -4.111915   -2.290625    2.567681
      9          6           0       -4.556780   -1.087272    1.689959
     10          6           0       -3.595173   -0.816006    0.565256
     11          6           0       -2.364965   -0.176363    0.546868
     12          7           0       -3.772725   -1.289329   -0.743596
     13          6           0       -2.694305   -0.944485   -1.508735
     14          7           0       -1.818334   -0.262218   -0.743735
     15          1           0        3.916398   -2.349621    2.337002
     16          1           0        5.039990   -3.705420    2.128746
     17          1           0        3.299310   -4.010878    2.195119
     18          1           0        4.814436   -2.475480   -0.036930
     19          1           0        4.201872   -4.115703   -0.196254
     20          1           0        2.966259   -0.463069   -0.779855
     21          1           0        1.423558   -4.297638    0.097767
     22          1           0       -0.557287   -2.836504   -0.609745
     23          1           0       -4.056714   -3.217328    1.983743
     24          1           0       -3.131739   -2.106258    3.023255
     25          1           0       -4.834524   -2.447442    3.375564
     26          1           0       -4.636260   -0.191354    2.316344
     27          1           0       -5.561001   -1.273410    1.287429
     28          1           0       -1.861167    0.330902    1.353337
     29          1           0       -4.594239   -1.783574   -1.077839
     30          1           0       -2.595288   -1.167451   -2.559224
     31          8           0        1.344005    1.027798   -2.545284
     32          1           0        1.666602    1.951073   -2.521798
     33          1           0        1.497683    0.613573   -3.420542
     34          6           0        2.877901    3.548472    2.506014
     35          1           0        3.001619    4.632102    2.629061
     36          1           0        2.361492    3.165696    3.396745
     37          1           0        3.879188    3.104320    2.483513
     38          6           0        2.102486    3.209134    1.217307
     39          1           0        2.014589    2.118705    1.118879
     40          1           0        2.663607    3.575260    0.343411
     41          6           0        0.685046    3.831503    1.219241
     42          1           0        0.744477    4.926573    1.265411
     43          1           0        0.153751    3.511109    2.130290
     44          6           0       -0.177285    3.411158    0.039853
     45          8           0       -0.109452    2.212335   -0.425891
     46          7           0       -1.035187    4.304882   -0.484890
     47          1           0       -1.685200    4.038393   -1.219348
     48          1           0       -1.096859    5.247795   -0.114687
     49         30           0       -0.006048    0.384835   -1.135878
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1965903      0.1853565      0.1254575
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1953.8788715041 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12492 LenP2D=   48154.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.76D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.07079124     A.U. after   13 cycles
            NFock= 13  Conv=0.76D-08     -V/T= 1.9594

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.43794 -19.37844 -14.62547 -14.61931 -14.60550
 Alpha  occ. eigenvalues --  -14.58905 -14.58152 -10.57130 -10.50186 -10.49723
 Alpha  occ. eigenvalues --  -10.46655 -10.45899 -10.44538 -10.43824 -10.41552
 Alpha  occ. eigenvalues --  -10.39674 -10.38970 -10.38915 -10.35949 -10.35393
 Alpha  occ. eigenvalues --  -10.34935  -1.30777  -1.29583  -1.26743  -1.26159
 Alpha  occ. eigenvalues --   -1.16399  -1.12685  -1.11978  -1.01464  -1.00872
 Alpha  occ. eigenvalues --   -1.00401  -0.94490  -0.93916  -0.91849  -0.87855
 Alpha  occ. eigenvalues --   -0.87070  -0.86447  -0.85474  -0.84963  -0.84370
 Alpha  occ. eigenvalues --   -0.84182  -0.83790  -0.83485  -0.82843  -0.82585
 Alpha  occ. eigenvalues --   -0.82428  -0.82127  -0.79766  -0.77435  -0.76852
 Alpha  occ. eigenvalues --   -0.76188  -0.75050  -0.70720  -0.69866  -0.68886
 Alpha  occ. eigenvalues --   -0.68691  -0.67900  -0.67515  -0.67042  -0.66717
 Alpha  occ. eigenvalues --   -0.66144  -0.64726  -0.64536  -0.63831  -0.63371
 Alpha  occ. eigenvalues --   -0.62301  -0.60983  -0.60566  -0.60203  -0.58177
 Alpha  occ. eigenvalues --   -0.57649  -0.57343  -0.56006  -0.55161  -0.54709
 Alpha  occ. eigenvalues --   -0.54286  -0.53833  -0.53791  -0.53520  -0.53286
 Alpha  occ. eigenvalues --   -0.53055  -0.52723  -0.52640  -0.52068  -0.46514
 Alpha  occ. eigenvalues --   -0.45863
 Alpha virt. eigenvalues --   -0.25074  -0.23903  -0.23230  -0.22854  -0.19235
 Alpha virt. eigenvalues --   -0.18978  -0.18510  -0.18034  -0.17371  -0.12862
 Alpha virt. eigenvalues --   -0.12427  -0.12195  -0.10817  -0.10365  -0.09093
 Alpha virt. eigenvalues --   -0.08973  -0.08211  -0.07751  -0.07637  -0.06682
 Alpha virt. eigenvalues --   -0.05409  -0.04832  -0.04576  -0.04144  -0.03961
 Alpha virt. eigenvalues --   -0.03643  -0.03369  -0.02242  -0.02010  -0.01377
 Alpha virt. eigenvalues --   -0.00746  -0.00646  -0.00137   0.00297   0.00474
 Alpha virt. eigenvalues --    0.01346   0.01773   0.02198   0.02520   0.02669
 Alpha virt. eigenvalues --    0.03270   0.03550   0.03727   0.04259   0.04902
 Alpha virt. eigenvalues --    0.05004   0.05100   0.05573   0.05839   0.06738
 Alpha virt. eigenvalues --    0.07443   0.08482   0.08899   0.09619   0.09929
 Alpha virt. eigenvalues --    0.10121   0.10844   0.11317   0.11945   0.12189
 Alpha virt. eigenvalues --    0.12513   0.12788   0.13528   0.13676   0.14105
 Alpha virt. eigenvalues --    0.14762   0.15247   0.16064   0.16462   0.17296
 Alpha virt. eigenvalues --    0.17713   0.18434   0.19286   0.19564   0.19901
 Alpha virt. eigenvalues --    0.20160   0.21209   0.22509   0.23095   0.23296
 Alpha virt. eigenvalues --    0.24106   0.24554   0.24919   0.25424   0.26254
 Alpha virt. eigenvalues --    0.26661   0.28123   0.28326   0.28995   0.29306
 Alpha virt. eigenvalues --    0.29521   0.30237   0.30808   0.31186   0.32107
 Alpha virt. eigenvalues --    0.32510   0.33039   0.35779   0.36162   0.37979
 Alpha virt. eigenvalues --    0.38488   0.40882   0.41884   0.44433   0.45452
 Alpha virt. eigenvalues --    0.45932   0.49675   0.50778   0.52114   0.54577
 Alpha virt. eigenvalues --    0.56071   0.56941   0.58337   0.60763   0.63214
 Alpha virt. eigenvalues --    0.63468   0.64327   0.65586   0.66750   0.68320
 Alpha virt. eigenvalues --    0.69136   0.72482   0.74697   0.74950   0.76912
 Alpha virt. eigenvalues --    0.77534   0.79984   0.81401   0.82527   0.85514
 Alpha virt. eigenvalues --    0.86333   0.88640   0.88917   0.90414   0.90720
 Alpha virt. eigenvalues --    0.91460   0.92803   0.93289   0.93563   0.94183
 Alpha virt. eigenvalues --    0.94454   0.95029   0.95189   0.96543   0.96669
 Alpha virt. eigenvalues --    0.97471   0.98135   0.98483   0.98835   0.99102
 Alpha virt. eigenvalues --    1.00007   1.01370   1.02927   1.04504   1.08788
 Alpha virt. eigenvalues --    1.11638   1.15343   1.15913   1.22350   1.23413
 Alpha virt. eigenvalues --    1.26419   1.28789   1.29298   1.32406   1.34005
 Alpha virt. eigenvalues --    1.36820   1.39154   1.41537   1.48139   1.54263
 Alpha virt. eigenvalues --    1.57731   1.60060   1.65148   1.78700   9.23252
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.311313   0.327647  -0.078414  -0.010805  -0.002157   0.000714
     2  C    0.327647   5.251221   0.321837  -0.047037  -0.037034   0.002887
     3  C   -0.078414   0.321837   4.765060   0.488195   0.370038  -0.092757
     4  C   -0.010805  -0.047037   0.488195   5.424233  -0.052503  -0.199216
     5  N   -0.002157  -0.037034   0.370038  -0.052503   6.484385   0.434409
     6  C    0.000714   0.002887  -0.092757  -0.199216   0.434409   5.164856
     7  N   -0.000407   0.001681  -0.093300   0.371541  -0.088844   0.472557
     8  C    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000065
     9  C    0.000000   0.000000   0.000000   0.000001   0.000000   0.000005
    10  C    0.000000   0.000000  -0.000020   0.000042  -0.000032  -0.000599
    11  C    0.000000   0.000000  -0.000067   0.000157  -0.000169  -0.000481
    12  N    0.000000   0.000000   0.000000   0.000004   0.000001  -0.000963
    13  C    0.000000   0.000000  -0.000011  -0.000025   0.000134   0.002255
    14  N    0.000000   0.000001  -0.000147   0.001423   0.000183   0.000056
    15  H    0.376139  -0.037545  -0.002522   0.002382  -0.000324  -0.000049
    16  H    0.373993  -0.027623   0.005700  -0.000065   0.000073  -0.000004
    17  H    0.374405  -0.034949  -0.004929   0.000186   0.002527   0.000112
    18  H   -0.034842   0.378974  -0.031763  -0.000751   0.002923   0.000098
    19  H   -0.038935   0.359937  -0.016816   0.003075  -0.005747   0.000398
    20  H    0.000371  -0.001579  -0.012179   0.335249   0.001838   0.005427
    21  H    0.000293  -0.004058  -0.014425   0.009222   0.296183  -0.028137
    22  H   -0.000006  -0.000367  -0.003940   0.006122  -0.022087   0.325103
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000011
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000001
    28  H    0.000000   0.000000  -0.000003   0.000003  -0.000001  -0.000100
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000031
    30  H    0.000000   0.000000   0.000005  -0.000010   0.000001  -0.000049
    31  O   -0.000001  -0.000001  -0.000954  -0.003676   0.000030  -0.000088
    32  H    0.000000   0.000000   0.000014  -0.000180   0.000000  -0.000008
    33  H    0.000000   0.000000   0.000032   0.000001  -0.000002  -0.000005
    34  C    0.000000   0.000000   0.000000  -0.000011   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    38  C    0.000000   0.000002  -0.000002   0.000169   0.000000  -0.000005
    39  H    0.000001   0.000000   0.000012   0.000825   0.000000  -0.000018
    40  H    0.000000   0.000000  -0.000001  -0.000075   0.000000   0.000000
    41  C    0.000000   0.000000   0.000000   0.000011   0.000000   0.000002
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000000
    44  C    0.000000   0.000000   0.000002  -0.000018   0.000001   0.000011
    45  O    0.000000   0.000000  -0.000076  -0.000814   0.000002   0.000028
    46  N    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Zn  -0.000218  -0.001854  -0.000079  -0.005449  -0.000094  -0.019533
               7          8          9         10         11         12
     1  C   -0.000407   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.001681   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.093300   0.000000   0.000000  -0.000020  -0.000067   0.000000
     4  C    0.371541   0.000000   0.000001   0.000042   0.000157   0.000004
     5  N   -0.088844  -0.000001   0.000000  -0.000032  -0.000169   0.000001
     6  C    0.472557   0.000065   0.000005  -0.000599  -0.000481  -0.000963
     7  N    6.611505   0.000003   0.000003  -0.000178   0.000859   0.000091
     8  C    0.000003   5.315076   0.325027  -0.074717  -0.009361  -0.003930
     9  C    0.000003   0.325027   5.266962   0.311421  -0.065328  -0.029400
    10  C   -0.000178  -0.074717   0.311421   4.769674   0.490341   0.384117
    11  C    0.000859  -0.009361  -0.065328   0.490341   5.404577  -0.052581
    12  N    0.000091  -0.003930  -0.029400   0.384117  -0.052581   6.467588
    13  C   -0.001044  -0.000124   0.005858  -0.089959  -0.209469   0.428698
    14  N   -0.034570  -0.000254   0.001797  -0.088346   0.365997  -0.090526
    15  H   -0.000065   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000008   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000213   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000183   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H   -0.016836   0.000000   0.000000   0.000000   0.000002   0.000000
    21  H    0.004798   0.000000   0.000000   0.000000  -0.000002   0.000000
    22  H   -0.012372  -0.000010   0.000002   0.000273   0.000379   0.000174
    23  H    0.000000   0.376367  -0.037557  -0.001214   0.000341   0.001007
    24  H    0.000000   0.376323  -0.035289  -0.006279   0.004552   0.000008
    25  H    0.000000   0.372616  -0.027459   0.006256  -0.000054   0.000016
    26  H    0.000000  -0.035931   0.376799  -0.027493  -0.001805   0.001637
    27  H    0.000000  -0.038420   0.361507  -0.016768   0.004444  -0.004626
    28  H    0.000006  -0.000082  -0.000752  -0.014437   0.340214   0.001889
    29  H    0.000001   0.000022  -0.005241  -0.013752   0.010117   0.294658
    30  H    0.000020  -0.000002  -0.000362  -0.003711   0.006136  -0.019867
    31  O   -0.016591   0.000000   0.000000  -0.000012   0.000159   0.000000
    32  H    0.000663   0.000000   0.000000   0.000000  -0.000002   0.000000
    33  H    0.000495   0.000000   0.000000   0.000000  -0.000004   0.000000
    34  C    0.000002   0.000000   0.000000   0.000000   0.000002   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C   -0.000106   0.000000   0.000000  -0.000002  -0.000085   0.000000
    39  H   -0.000088   0.000000   0.000000  -0.000001  -0.000060   0.000000
    40  H    0.000002   0.000000   0.000000   0.000000   0.000001   0.000000
    41  C    0.000053   0.000000   0.000000  -0.000007  -0.000106   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000001   0.000027   0.000000
    44  C   -0.000012   0.000000  -0.000002   0.000008   0.001014  -0.000009
    45  O   -0.001998   0.000000   0.000001  -0.000137   0.000758   0.000003
    46  N   -0.000004   0.000000   0.000000  -0.000012  -0.000140   0.000000
    47  H    0.000000   0.000000   0.000000  -0.000001   0.000006   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000003   0.000000
    49  Zn   0.182938  -0.000076  -0.002830  -0.003215   0.000682   0.000593
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.376139   0.373993   0.374405  -0.034842
     2  C    0.000000   0.000001  -0.037545  -0.027623  -0.034949   0.378974
     3  C   -0.000011  -0.000147  -0.002522   0.005700  -0.004929  -0.031763
     4  C   -0.000025   0.001423   0.002382  -0.000065   0.000186  -0.000751
     5  N    0.000134   0.000183  -0.000324   0.000073   0.002527   0.002923
     6  C    0.002255   0.000056  -0.000049  -0.000004   0.000112   0.000098
     7  N   -0.001044  -0.034570  -0.000065   0.000000   0.000008   0.000213
     8  C   -0.000124  -0.000254   0.000000   0.000000   0.000000   0.000000
     9  C    0.005858   0.001797   0.000000   0.000000   0.000000   0.000000
    10  C   -0.089959  -0.088346   0.000000   0.000000   0.000000   0.000000
    11  C   -0.209469   0.365997   0.000000   0.000000   0.000000   0.000000
    12  N    0.428698  -0.090526   0.000000   0.000000   0.000000   0.000000
    13  C    5.203822   0.470857   0.000000   0.000000   0.000000   0.000000
    14  N    0.470857   6.641265   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.490929  -0.017672  -0.022154  -0.003007
    16  H    0.000000   0.000000  -0.017672   0.436231  -0.017989  -0.001998
    17  H    0.000000   0.000000  -0.022154  -0.017989   0.506548   0.002884
    18  H    0.000000   0.000000  -0.003007  -0.001998   0.002884   0.475683
    19  H    0.000000   0.000000   0.003101  -0.002223  -0.003005  -0.023262
    20  H   -0.000001   0.000005   0.000016   0.000000   0.000000   0.000606
    21  H    0.000005   0.000007   0.000022  -0.000026   0.000546   0.000060
    22  H    0.001765  -0.000270   0.000000   0.000000   0.000002   0.000001
    23  H   -0.000018   0.000001   0.000000   0.000000   0.000000   0.000000
    24  H    0.000055  -0.000066   0.000000   0.000000   0.000000   0.000000
    25  H   -0.000002  -0.000001   0.000000   0.000000   0.000000   0.000000
    26  H    0.000148   0.000185   0.000000   0.000000   0.000000   0.000000
    27  H    0.000501  -0.000205   0.000000   0.000000   0.000000   0.000000
    28  H    0.005671  -0.019892   0.000000   0.000000   0.000000   0.000000
    29  H   -0.027209   0.004585   0.000000   0.000000   0.000000   0.000000
    30  H    0.326215  -0.014107   0.000000   0.000000   0.000000   0.000000
    31  O   -0.000438  -0.001571   0.000000   0.000000   0.000000   0.000000
    32  H    0.000005   0.000012   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000002  -0.000012   0.000000   0.000000   0.000000   0.000000
    34  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000000   0.000014   0.000000   0.000000   0.000000   0.000000
    39  H   -0.000001  -0.000005   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  C    0.000000  -0.000131   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
    44  C    0.000029   0.000147   0.000000   0.000000   0.000000   0.000000
    45  O    0.000070  -0.010217   0.000000   0.000000   0.000000   0.000000
    46  N    0.000007   0.000017   0.000000   0.000000   0.000000   0.000000
    47  H   -0.000003  -0.000001   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Zn  -0.018216   0.163093   0.000330  -0.000012   0.000052   0.000147
              19         20         21         22         23         24
     1  C   -0.038935   0.000371   0.000293  -0.000006   0.000000   0.000000
     2  C    0.359937  -0.001579  -0.004058  -0.000367   0.000000   0.000000
     3  C   -0.016816  -0.012179  -0.014425  -0.003940   0.000000   0.000000
     4  C    0.003075   0.335249   0.009222   0.006122   0.000000   0.000000
     5  N   -0.005747   0.001838   0.296183  -0.022087   0.000000   0.000000
     6  C    0.000398   0.005427  -0.028137   0.325103   0.000011  -0.000001
     7  N   -0.000183  -0.016836   0.004798  -0.012372   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000  -0.000010   0.376367   0.376323
     9  C    0.000000   0.000000   0.000000   0.000002  -0.037557  -0.035289
    10  C    0.000000   0.000000   0.000000   0.000273  -0.001214  -0.006279
    11  C    0.000000   0.000002  -0.000002   0.000379   0.000341   0.004552
    12  N    0.000000   0.000000   0.000000   0.000174   0.001007   0.000008
    13  C    0.000000  -0.000001   0.000005   0.001765  -0.000018   0.000055
    14  N    0.000000   0.000005   0.000007  -0.000270   0.000001  -0.000066
    15  H    0.003101   0.000016   0.000022   0.000000   0.000000   0.000000
    16  H   -0.002223   0.000000  -0.000026   0.000000   0.000000   0.000000
    17  H   -0.003005   0.000000   0.000546   0.000002   0.000000   0.000000
    18  H   -0.023262   0.000606   0.000060   0.000001   0.000000   0.000000
    19  H    0.492169   0.000063   0.000548  -0.000001   0.000000   0.000000
    20  H    0.000063   0.398554  -0.000049  -0.000056   0.000000   0.000000
    21  H    0.000548  -0.000049   0.366547   0.001001   0.000000   0.000000
    22  H   -0.000001  -0.000056   0.001001   0.417857  -0.000001  -0.000001
    23  H    0.000000   0.000000   0.000000  -0.000001   0.494539  -0.021707
    24  H    0.000000   0.000000   0.000000  -0.000001  -0.021707   0.494526
    25  H    0.000000   0.000000   0.000000   0.000000  -0.017707  -0.017901
    26  H    0.000000   0.000000   0.000000   0.000000   0.002875  -0.002975
    27  H    0.000000   0.000000   0.000000   0.000000  -0.002940   0.002958
    28  H    0.000000   0.000000   0.000000   0.000018   0.000015  -0.000167
    29  H    0.000000   0.000000   0.000000  -0.000019  -0.000044   0.000008
    30  H    0.000000   0.000000   0.000000  -0.000078   0.000001   0.000000
    31  O    0.000000   0.002993   0.000000   0.000006   0.000000   0.000000
    32  H    0.000000  -0.000091   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000  -0.000083   0.000000  -0.000001   0.000000   0.000000
    34  C    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000000  -0.000068   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000  -0.000244   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000009   0.000000   0.000000   0.000000   0.000000
    41  C    0.000000   0.000004   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  C    0.000000  -0.000009   0.000000   0.000000   0.000000   0.000000
    45  O    0.000000   0.000031   0.000000  -0.000001   0.000000   0.000000
    46  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Zn   0.000271   0.002014   0.000812   0.004734   0.000205   0.000370
              25         26         27         28         29         30
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000  -0.000003   0.000000   0.000005
     4  C    0.000000   0.000000   0.000000   0.000003   0.000000  -0.000010
     5  N    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000001
     6  C    0.000000   0.000000  -0.000001  -0.000100   0.000031  -0.000049
     7  N    0.000000   0.000000   0.000000   0.000006   0.000001   0.000020
     8  C    0.372616  -0.035931  -0.038420  -0.000082   0.000022  -0.000002
     9  C   -0.027459   0.376799   0.361507  -0.000752  -0.005241  -0.000362
    10  C    0.006256  -0.027493  -0.016768  -0.014437  -0.013752  -0.003711
    11  C   -0.000054  -0.001805   0.004444   0.340214   0.010117   0.006136
    12  N    0.000016   0.001637  -0.004626   0.001889   0.294658  -0.019867
    13  C   -0.000002   0.000148   0.000501   0.005671  -0.027209   0.326215
    14  N   -0.000001   0.000185  -0.000205  -0.019892   0.004585  -0.014107
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000018  -0.000019  -0.000078
    23  H   -0.017707   0.002875  -0.002940   0.000015  -0.000044   0.000001
    24  H   -0.017901  -0.002975   0.002958  -0.000167   0.000008   0.000000
    25  H    0.436979  -0.002245  -0.001990   0.000004  -0.000009   0.000000
    26  H   -0.002245   0.473224  -0.023816   0.000575   0.000040   0.000002
    27  H   -0.001990  -0.023816   0.495976   0.000033   0.001489  -0.000002
    28  H    0.000004   0.000575   0.000033   0.403222  -0.000047  -0.000050
    29  H   -0.000009   0.000040   0.001489  -0.000047   0.364195   0.000990
    30  H    0.000000   0.000002  -0.000002  -0.000050   0.000990   0.409123
    31  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000017
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000002
    34  C    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000000   0.000000   0.000000   0.000009   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000003   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  C    0.000000   0.000000   0.000000   0.000007   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000014   0.000000   0.000000
    44  C    0.000000   0.000000   0.000000   0.000206   0.000000  -0.000002
    45  O    0.000000   0.000000   0.000000   0.000875   0.000000   0.000009
    46  N    0.000000   0.000000   0.000000  -0.000032   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    49  Zn  -0.000017   0.000468   0.000220   0.002177   0.000675   0.005643
              31         32         33         34         35         36
     1  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C   -0.000954   0.000014   0.000032   0.000000   0.000000   0.000000
     4  C   -0.003676  -0.000180   0.000001  -0.000011   0.000000  -0.000002
     5  N    0.000030   0.000000  -0.000002   0.000000   0.000000   0.000000
     6  C   -0.000088  -0.000008  -0.000005   0.000000   0.000000   0.000000
     7  N   -0.016591   0.000663   0.000495   0.000002   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000012   0.000000   0.000000   0.000000   0.000000   0.000000
    11  C    0.000159  -0.000002  -0.000004   0.000002   0.000000   0.000000
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C   -0.000438   0.000005  -0.000002   0.000000   0.000000   0.000000
    14  N   -0.001571   0.000012  -0.000012   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.002993  -0.000091  -0.000083   0.000001   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000006   0.000000  -0.000001   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000  -0.000001   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000017   0.000000   0.000002   0.000000   0.000000   0.000000
    31  O    8.174983   0.260354   0.263842   0.000003   0.000000   0.000000
    32  H    0.260354   0.300075  -0.019792   0.000004   0.000000   0.000000
    33  H    0.263842  -0.019792   0.296317   0.000000   0.000000   0.000000
    34  C    0.000003   0.000004   0.000000   5.290391   0.378462   0.377461
    35  H    0.000000   0.000000   0.000000   0.378462   0.478924  -0.021001
    36  H    0.000000   0.000000   0.000000   0.377461  -0.021001   0.499702
    37  H    0.000000   0.000000   0.000000   0.366975  -0.018533  -0.019289
    38  C    0.000220   0.000025   0.000001   0.324060  -0.034822  -0.038724
    39  H   -0.000101  -0.000068   0.000000  -0.037802   0.003302  -0.003923
    40  H   -0.000037   0.000044   0.000000  -0.038323  -0.003049   0.003389
    41  C   -0.000085  -0.000017   0.000000  -0.048367  -0.004040  -0.004678
    42  H    0.000000  -0.000002   0.000000   0.001309   0.002317  -0.000162
    43  H    0.000000   0.000000   0.000000  -0.001939  -0.000289   0.003834
    44  C   -0.000434   0.000758   0.000030   0.002138   0.000135   0.000180
    45  O   -0.009313   0.002277   0.000339   0.000457  -0.000001   0.000002
    46  N    0.000016  -0.000127  -0.000003  -0.000072   0.000003  -0.000003
    47  H   -0.000022   0.000001   0.000000   0.000005   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000  -0.000030   0.000002   0.000000
    49  Zn   0.109504  -0.003785  -0.002191  -0.001904   0.000177   0.000502
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000001   0.000000   0.000000   0.000000
     2  C    0.000000   0.000002   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000  -0.000002   0.000012  -0.000001   0.000000   0.000000
     4  C   -0.000001   0.000169   0.000825  -0.000075   0.000011   0.000000
     5  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C    0.000000  -0.000005  -0.000018   0.000000   0.000002   0.000000
     7  N    0.000000  -0.000106  -0.000088   0.000002   0.000053   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000  -0.000002  -0.000001   0.000000  -0.000007   0.000000
    11  C    0.000000  -0.000085  -0.000060   0.000001  -0.000106   0.000000
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    14  N    0.000000   0.000014  -0.000005   0.000000  -0.000131   0.000000
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000  -0.000068  -0.000244   0.000009   0.000004   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000009   0.000003   0.000000   0.000007   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  O    0.000000   0.000220  -0.000101  -0.000037  -0.000085   0.000000
    32  H    0.000000   0.000025  -0.000068   0.000044  -0.000017  -0.000002
    33  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    34  C    0.366975   0.324060  -0.037802  -0.038323  -0.048367   0.001309
    35  H   -0.018533  -0.034822   0.003302  -0.003049  -0.004040   0.002317
    36  H   -0.019289  -0.038724  -0.003923   0.003389  -0.004678  -0.000162
    37  H    0.469237  -0.024868  -0.002012  -0.001687   0.003532   0.000017
    38  C   -0.024868   5.119180   0.376773   0.383527   0.295159  -0.035126
    39  H   -0.002012   0.376773   0.543643  -0.031865  -0.041936   0.003143
    40  H   -0.001687   0.383527  -0.031865   0.527645  -0.040269  -0.003347
    41  C    0.003532   0.295159  -0.041936  -0.040269   5.356505   0.367500
    42  H    0.000017  -0.035126   0.003143  -0.003347   0.367500   0.478160
    43  H    0.000101  -0.032847  -0.003470   0.003309   0.360751  -0.019880
    44  C   -0.000072  -0.038404  -0.004135  -0.000798   0.285109  -0.038817
    45  O    0.000002   0.003471   0.003134  -0.000746  -0.067885   0.002148
    46  N    0.000001  -0.000777   0.000294   0.000085  -0.045270   0.005824
    47  H    0.000000  -0.000168   0.000010  -0.000011   0.003177   0.000284
    48  H    0.000000   0.000045   0.000004   0.000004   0.005533   0.001290
    49  Zn   0.000014   0.006696   0.008124   0.004137  -0.002283   0.000402
              43         44         45         46         47         48
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000002  -0.000076   0.000000   0.000000   0.000000
     4  C   -0.000003  -0.000018  -0.000814  -0.000001   0.000000   0.000000
     5  N    0.000000   0.000001   0.000002   0.000000   0.000000   0.000000
     6  C    0.000000   0.000011   0.000028   0.000000   0.000000   0.000000
     7  N    0.000000  -0.000012  -0.001998  -0.000004   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000  -0.000002   0.000001   0.000000   0.000000   0.000000
    10  C    0.000001   0.000008  -0.000137  -0.000012  -0.000001   0.000000
    11  C    0.000027   0.001014   0.000758  -0.000140   0.000006   0.000003
    12  N    0.000000  -0.000009   0.000003   0.000000   0.000000   0.000000
    13  C    0.000000   0.000029   0.000070   0.000007  -0.000003   0.000000
    14  N    0.000002   0.000147  -0.010217   0.000017  -0.000001   0.000000
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000  -0.000009   0.000031   0.000000   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000014   0.000206   0.000875  -0.000032   0.000001  -0.000001
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000  -0.000002   0.000009   0.000000   0.000000   0.000000
    31  O    0.000000  -0.000434  -0.009313   0.000016  -0.000022   0.000000
    32  H    0.000000   0.000758   0.002277  -0.000127   0.000001   0.000000
    33  H    0.000000   0.000030   0.000339  -0.000003   0.000000   0.000000
    34  C   -0.001939   0.002138   0.000457  -0.000072   0.000005  -0.000030
    35  H   -0.000289   0.000135  -0.000001   0.000003   0.000000   0.000002
    36  H    0.003834   0.000180   0.000002  -0.000003   0.000000   0.000000
    37  H    0.000101  -0.000072   0.000002   0.000001   0.000000   0.000000
    38  C   -0.032847  -0.038404   0.003471  -0.000777  -0.000168   0.000045
    39  H   -0.003470  -0.004135   0.003134   0.000294   0.000010   0.000004
    40  H    0.003309  -0.000798  -0.000746   0.000085  -0.000011   0.000004
    41  C    0.360751   0.285109  -0.067885  -0.045270   0.003177   0.005533
    42  H   -0.019880  -0.038817   0.002148   0.005824   0.000284   0.001290
    43  H    0.466892  -0.023776  -0.001772  -0.004234  -0.000183   0.000324
    44  C   -0.023776   4.681228   0.466151   0.347278  -0.020988  -0.025136
    45  O   -0.001772   0.466151   8.068039  -0.075805   0.000532   0.002239
    46  N   -0.004234   0.347278  -0.075805   6.722541   0.307874   0.317042
    47  H   -0.000183  -0.020988   0.000532   0.307874   0.354509  -0.015431
    48  H    0.000324  -0.025136   0.002239   0.317042  -0.015431   0.335926
    49  Zn   0.002207  -0.025004   0.139865   0.003761   0.000800   0.000332
              49
     1  C   -0.000218
     2  C   -0.001854
     3  C   -0.000079
     4  C   -0.005449
     5  N   -0.000094
     6  C   -0.019533
     7  N    0.182938
     8  C   -0.000076
     9  C   -0.002830
    10  C   -0.003215
    11  C    0.000682
    12  N    0.000593
    13  C   -0.018216
    14  N    0.163093
    15  H    0.000330
    16  H   -0.000012
    17  H    0.000052
    18  H    0.000147
    19  H    0.000271
    20  H    0.002014
    21  H    0.000812
    22  H    0.004734
    23  H    0.000205
    24  H    0.000370
    25  H   -0.000017
    26  H    0.000468
    27  H    0.000220
    28  H    0.002177
    29  H    0.000675
    30  H    0.005643
    31  O    0.109504
    32  H   -0.003785
    33  H   -0.002191
    34  C   -0.001904
    35  H    0.000177
    36  H    0.000502
    37  H    0.000014
    38  C    0.006696
    39  H    0.008124
    40  H    0.004137
    41  C   -0.002283
    42  H    0.000402
    43  H    0.002207
    44  C   -0.025004
    45  O    0.139865
    46  N    0.003761
    47  H    0.000800
    48  H    0.000332
    49  Zn  10.294214
 Mulliken charges:
               1
     1  C   -0.599090
     2  C   -0.452138
     3  C    0.401511
     4  C   -0.322199
     5  N   -0.383733
     6  C   -0.067009
     7  N   -0.380838
     8  C   -0.602592
     9  C   -0.445163
    10  C    0.378760
    11  C   -0.291054
    12  N   -0.378583
    13  C   -0.099572
    14  N   -0.389324
    15  H    0.210417
    16  H    0.251615
    17  H    0.195756
    18  H    0.234033
    19  H    0.230612
    20  H    0.284010
    21  H    0.366652
    22  H    0.281776
    23  H    0.205825
    24  H    0.205587
    25  H    0.251515
    26  H    0.238311
    27  H    0.221640
    28  H    0.280624
    29  H    0.369509
    30  H    0.290078
    31  O   -0.778801
    32  H    0.459841
    33  H    0.461038
    34  C   -0.612821
    35  H    0.218412
    36  H    0.202712
    37  H    0.226583
    38  C   -0.303348
    39  H    0.186464
    40  H    0.198057
    41  C   -0.422269
    42  H    0.234939
    43  H    0.250935
    44  C    0.393193
    45  O   -0.521668
    46  N   -0.578263
    47  H    0.369608
    48  H    0.377852
    49  Zn   1.150601
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.058698
     2  C    0.012507
     3  C    0.401511
     4  C   -0.038189
     5  N   -0.017081
     6  C    0.214767
     7  N   -0.380838
     8  C    0.060334
     9  C    0.014788
    10  C    0.378760
    11  C   -0.010430
    12  N   -0.009074
    13  C    0.190506
    14  N   -0.389324
    31  O    0.142078
    34  C    0.034885
    38  C    0.081174
    41  C    0.063605
    44  C    0.393193
    45  O   -0.521668
    46  N    0.169197
    49  Zn   1.150601
 Electronic spatial extent (au):  <R**2>=           9516.4587
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.9021    Y=              1.7763    Z=             -4.9707  Tot=              6.0237
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -53.4196   YY=            -34.1013   ZZ=            -96.0615
   XY=              0.0510   XZ=             -0.9029   YZ=             -3.8981
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              7.7745   YY=             27.0928   ZZ=            -34.8673
   XY=              0.0510   XZ=             -0.9029   YZ=             -3.8981
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -112.0130  YYY=            153.9288  ZZZ=           -127.3889  XYY=             22.6475
  XXY=            -99.2339  XXZ=            -11.6983  XZZ=             -4.8769  YZZ=             36.7765
  YYZ=             -8.1592  XYZ=            -10.7923
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4159.8820 YYYY=          -3133.3321 ZZZZ=          -1316.2094 XXXY=            148.1345
 XXXZ=              7.2330 YYYX=           -372.0818 YYYZ=            -46.0206 ZZZX=           -115.3264
 ZZZY=            -95.5882 XXYY=          -1273.3009 XXZZ=           -951.8880 YYZZ=           -996.2677
 XXYZ=            -77.5437 YYXZ=            106.7718 ZZXY=            107.4389
 N-N= 1.953878871504D+03 E-N=-6.369019650277D+03  KE= 1.083072290942D+03
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12492 LenP2D=   48154.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000414810    0.000432150   -0.000079283
      3        6          -0.002277809    0.000315664   -0.000098505
      4        6           0.001313768    0.006937239    0.000842553
      5        7          -0.000539426    0.001613243    0.001117314
      6        6          -0.003604761   -0.000495294    0.000044759
      7        7          -0.012305749    0.007581712    0.005237580
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000049942    0.000429762   -0.000059398
     10        6           0.000575761    0.001175082    0.000478450
     11        6           0.003238546    0.000601489   -0.002197909
     12        7           0.001749662    0.000479850    0.000043408
     13        6           0.002772544   -0.001971607    0.004610936
     14        7           0.015503568    0.002095758   -0.004305660
     15        1           0.000078553   -0.000256828    0.000059450
     16        1           0.000329160   -0.000097130    0.000200155
     17        1           0.000061560   -0.000037432   -0.000088351
     18        1           0.000102251    0.000131408    0.000109869
     19        1          -0.000295337    0.000025328    0.000311003
     20        1          -0.000195448    0.000139620    0.000148113
     21        1          -0.000366056   -0.000419889   -0.000014359
     22        1           0.000148294    0.000099396    0.000061992
     23        1          -0.000104598   -0.000000409   -0.000105163
     24        1           0.000016569    0.000050032   -0.000118545
     25        1          -0.000011022    0.000027282   -0.000008262
     26        1          -0.000171830    0.000107141   -0.000002402
     27        1           0.000019208    0.000068109    0.000066325
     28        1           0.000127349    0.000102022    0.000423683
     29        1          -0.000234487    0.000238951    0.000574316
     30        1           0.000200353    0.000290330   -0.000080882
     31        8           0.003934632   -0.004934767   -0.009356250
     32        1          -0.000296870    0.001156974   -0.001190297
     33        1          -0.003214566   -0.000290660    0.003489985
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000121047    0.000394452   -0.000185078
     36        1          -0.000180609   -0.000125701   -0.000416484
     37        1          -0.000061729   -0.000022942   -0.000008935
     38        6          -0.000408685   -0.000372358   -0.000747945
     39        1          -0.000229019    0.000167605   -0.000042924
     40        1           0.000472111    0.000254065    0.000702015
     41        6           0.001623575   -0.001218557   -0.000383465
     42        1          -0.000395107    0.000384531    0.000172561
     43        1          -0.000433199   -0.000062538   -0.000140365
     44        6          -0.003619262    0.003412570    0.004852855
     45        8           0.000336958   -0.007374379   -0.001082858
     46        7           0.000854799    0.001373297    0.000362712
     47        1          -0.000841935   -0.000514856   -0.000278615
     48        1          -0.000171058    0.000083083   -0.000691514
     49       30          -0.003532959   -0.012160669   -0.003068827
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.015503568 RMS     0.002693903

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.024053346 RMS     0.002545473
 Search for a local minimum.
 Step number   1 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00236   0.00424
     Eigenvalues ---    0.00580   0.00738   0.00779   0.01160   0.01366
     Eigenvalues ---    0.01387   0.01417   0.01628   0.01860   0.01879
     Eigenvalues ---    0.01913   0.01917   0.01963   0.02083   0.02126
     Eigenvalues ---    0.02250   0.02269   0.02295   0.02367   0.02414
     Eigenvalues ---    0.02432   0.02476   0.02594   0.03209   0.03578
     Eigenvalues ---    0.03832   0.04071   0.04111   0.04306   0.04764
     Eigenvalues ---    0.05239   0.05309   0.05333   0.05340   0.05351
     Eigenvalues ---    0.05351   0.05444   0.05569   0.05572   0.06319
     Eigenvalues ---    0.08094   0.08326   0.09326   0.09343   0.09595
     Eigenvalues ---    0.09928   0.12038   0.12378   0.12543   0.12803
     Eigenvalues ---    0.12978   0.13172   0.15323   0.15798   0.15982
     Eigenvalues ---    0.15992   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16153   0.17684
     Eigenvalues ---    0.21923   0.21995   0.22354   0.22599   0.22764
     Eigenvalues ---    0.22784   0.23441   0.23542   0.24392   0.24837
     Eigenvalues ---    0.24869   0.24992   0.27239   0.27357   0.27751
     Eigenvalues ---    0.28328   0.30277   0.31780   0.32035   0.33435
     Eigenvalues ---    0.33552   0.33831   0.33854   0.33861   0.33928
     Eigenvalues ---    0.33943   0.33950   0.33966   0.34047   0.34074
     Eigenvalues ---    0.34122   0.34163   0.34173   0.34180   0.34192
     Eigenvalues ---    0.34220   0.36183   0.36269   0.36335   0.36406
     Eigenvalues ---    0.39482   0.39981   0.42629   0.42987   0.44926
     Eigenvalues ---    0.45092   0.45127   0.45168   0.45328   0.45538
     Eigenvalues ---    0.50188   0.50672   0.51298   0.51718   0.53412
     Eigenvalues ---    0.53674   0.56012   0.702511000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.14139196D-02 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.08651604 RMS(Int)=  0.00123935
 Iteration  2 RMS(Cart)=  0.00345497 RMS(Int)=  0.00029948
 Iteration  3 RMS(Cart)=  0.00000115 RMS(Int)=  0.00029948
 Iteration  4 RMS(Cart)=  0.00000631 RMS(Int)=  0.00029948
 New curvilinear step failed, DQL= 1.36D-08 SP=-2.98D-01.
 ITry= 1 IFail=1 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07789737 RMS(Int)=  0.00100562
 Iteration  2 RMS(Cart)=  0.00279461 RMS(Int)=  0.00024342
 New curvilinear step failed, DQL= 2.27D-05 SP=-1.26D-04.
 ITry= 2 IFail=1 DXMaxC= 3.64D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06926720 RMS(Int)=  0.00079588
 Iteration  2 RMS(Cart)=  0.00220497 RMS(Int)=  0.00019300
 New curvilinear step failed, DQL= 1.60D-05 SP=-5.35D-03.
 ITry= 3 IFail=1 DXMaxC= 3.23D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06062706 RMS(Int)=  0.00061030
 Iteration  2 RMS(Cart)=  0.00168578 RMS(Int)=  0.00014828
 New curvilinear step failed, DQL= 1.12D-05 SP=-8.33D-03.
 ITry= 4 IFail=1 DXMaxC= 2.82D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05197849 RMS(Int)=  0.00044905
 Iteration  2 RMS(Cart)=  0.00123675 RMS(Int)=  0.00010932
 New curvilinear step failed, DQL= 7.69D-06 SP=-9.20D-03.
 ITry= 5 IFail=1 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04331971 RMS(Int)=  0.00031226
 Iteration  2 RMS(Cart)=  0.00085832 RMS(Int)=  0.00007618
 New curvilinear step failed, DQL= 5.13D-06 SP=-8.09D-03.
 ITry= 6 IFail=1 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03465577 RMS(Int)=  0.00020009
 Iteration  2 RMS(Cart)=  0.00054945 RMS(Int)=  0.00004893
 New curvilinear step failed, DQL= 3.24D-06 SP=-5.99D-03.
 ITry= 7 IFail=1 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02599182 RMS(Int)=  0.00011269
 Iteration  2 RMS(Cart)=  0.00030914 RMS(Int)=  0.00002762
 Iteration  3 RMS(Cart)=  0.00000032 RMS(Int)=  0.00002762
 ITry= 8 IFail=0 DXMaxC= 1.21D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00009   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00085   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00007   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00067   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00024   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00016   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851  -0.00031   0.00000   0.00000   0.00000  -5.43851
   Y34       -6.71216   0.00042   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00076   0.00000   0.00000   0.00000   4.72043
    R1        2.93567   0.00014   0.00000   0.00044   0.00013   2.93580
    R2        2.07056   0.00026   0.00000   0.00075   0.00024   2.07080
    R3        2.07028  -0.00027   0.00000  -0.00078  -0.00024   2.07004
    R4        2.07388  -0.00001   0.00000  -0.00003  -0.00001   2.07386
    R5        2.83705   0.00000   0.00000   0.00163   0.00050   2.83754
    R6        2.07008  -0.00019   0.00000  -0.00053  -0.00016   2.06992
    R7        2.07616  -0.00006   0.00000  -0.00018  -0.00005   2.07611
    R8        2.61676   0.00139   0.00000   0.00373   0.00113   2.61789
    R9        2.65329  -0.00227   0.00000  -0.00525  -0.00158   2.65171
   R10        2.66162   0.00291   0.00000   0.00763   0.00230   2.66392
   R11        2.03561  -0.00002   0.00000  -0.00005  -0.00002   2.03559
   R12        2.57422   0.00077   0.00000   0.00138   0.00041   2.57463
   R13        1.91829  -0.00044   0.00000  -0.00094  -0.00028   1.91800
   R14        2.54567   0.00109   0.00000   0.00215   0.00065   2.54632
   R15        2.03451   0.00017   0.00000   0.00045   0.00013   2.03464
   R16        3.69274   0.02405   0.00000   0.14518   0.04357   3.73630
   R17        2.93751   0.00005   0.00000  -0.00004  -0.00001   2.93750
   R18        2.07251   0.00006   0.00000   0.00017   0.00005   2.07256
   R19        2.07206  -0.00007   0.00000  -0.00021  -0.00005   2.07201
   R20        2.06960  -0.00001   0.00000  -0.00003  -0.00002   2.06958
   R21        2.84291  -0.00060   0.00000  -0.00061  -0.00018   2.84273
   R22        2.07125  -0.00010   0.00000  -0.00029  -0.00009   2.07116
   R23        2.07452   0.00000   0.00000   0.00001   0.00000   2.07452
   R24        2.62045  -0.00035   0.00000   0.00049   0.00016   2.62062
   R25        2.65145  -0.00193   0.00000  -0.00480  -0.00144   2.65001
   R26        2.65359   0.00120   0.00000   0.00383   0.00116   2.65475
   R27        2.03663   0.00021   0.00000   0.00056   0.00017   2.03680
   R28        2.58233   0.00132   0.00000   0.00207   0.00062   2.58294
   R29        1.91868  -0.00026   0.00000  -0.00057  -0.00017   1.91851
   R30        2.54801   0.00118   0.00000   0.00234   0.00070   2.54871
   R31        2.03797   0.00012   0.00000   0.00032   0.00010   2.03806
   R32        3.71120   0.02222   0.00000   0.13716   0.04116   3.75236
   R33        1.84871  -0.00102   0.00000  -0.00193  -0.00058   1.84813
   R34        1.85278  -0.00273   0.00000  -0.00521  -0.00156   1.85121
   R35        3.88313   0.00583   0.00000   0.04316   0.01295   3.89608
   R36        2.07414  -0.00042   0.00000  -0.00121  -0.00038   2.07376
   R37        2.07577  -0.00047   0.00000  -0.00133  -0.00039   2.07538
   R38        2.07040   0.00005   0.00000   0.00013   0.00004   2.07044
   R39        2.91360   0.00006   0.00000   0.00092   0.00029   2.91389
   R40        2.07565   0.00015   0.00000   0.00043   0.00013   2.07578
   R41        2.08093  -0.00088   0.00000  -0.00254  -0.00076   2.08017
   R42        2.92541  -0.00007   0.00000  -0.00070  -0.00021   2.92519
   R43        2.07426  -0.00036   0.00000  -0.00101  -0.00030   2.07396
   R44        2.08294  -0.00034   0.00000  -0.00099  -0.00030   2.08264
   R45        2.87292  -0.00041   0.00000  -0.00054  -0.00015   2.87277
   R46        2.43379  -0.00184   0.00000  -0.00182  -0.00053   2.43326
   R47        2.54243  -0.00049   0.00000  -0.00086  -0.00026   2.54218
   R48        3.71009   0.00466   0.00000   0.03121   0.00938   3.71947
   R49        1.92062  -0.00047   0.00000  -0.00103  -0.00031   1.92031
   R50        1.91781  -0.00034   0.00000  -0.00073  -0.00022   1.91759
    A1        1.94140  -0.00016   0.00000  -0.00117  -0.00036   1.94104
    A2        1.91353   0.00049   0.00000   0.00335   0.00101   1.91454
    A3        1.95423  -0.00021   0.00000  -0.00146  -0.00044   1.95379
    A4        1.88556  -0.00011   0.00000  -0.00014  -0.00004   1.88552
    A5        1.89047   0.00008   0.00000  -0.00045  -0.00014   1.89033
    A6        1.87622  -0.00009   0.00000  -0.00010  -0.00002   1.87620
    A7        1.95713  -0.00121   0.00000   0.00008   0.00005   1.95717
    A8        1.91274   0.00055   0.00000   0.00359   0.00108   1.91382
    A9        1.91718  -0.00018   0.00000  -0.00645  -0.00195   1.91523
   A10        1.89453   0.00035   0.00000   0.00205   0.00061   1.89513
   A11        1.92062   0.00072   0.00000   0.00119   0.00035   1.92097
   A12        1.85890  -0.00016   0.00000  -0.00035  -0.00010   1.85880
   A13        2.30148   0.00268   0.00000   0.01191   0.00359   2.30507
   A14        2.14839  -0.00157   0.00000  -0.00590  -0.00178   2.14661
   A15        1.83113  -0.00113   0.00000  -0.00624  -0.00188   1.82926
   A16        1.90300   0.00327   0.00000   0.01509   0.00453   1.90753
   A17        2.24463  -0.00191   0.00000  -0.00918  -0.00275   2.24187
   A18        2.13554  -0.00136   0.00000  -0.00594  -0.00178   2.13376
   A19        1.91455  -0.00035   0.00000  -0.00272  -0.00082   1.91374
   A20        2.18147  -0.00016   0.00000  -0.00056  -0.00017   2.18131
   A21        2.18716   0.00050   0.00000   0.00328   0.00098   2.18814
   A22        1.90237   0.00375   0.00000   0.01608   0.00483   1.90720
   A23        2.17471  -0.00195   0.00000  -0.00845  -0.00254   2.17217
   A24        2.20610  -0.00181   0.00000  -0.00762  -0.00229   2.20381
   A25        1.87360  -0.00556   0.00000  -0.02214  -0.00665   1.86696
   A26        2.12163   0.00878   0.00000   0.03711   0.01116   2.13279
   A27        2.26809  -0.00324   0.00000  -0.01328  -0.00401   2.26408
   A28        1.94753  -0.00011   0.00000  -0.00085  -0.00025   1.94727
   A29        1.93935  -0.00002   0.00000  -0.00025  -0.00008   1.93927
   A30        1.91616   0.00009   0.00000   0.00087   0.00026   1.91642
   A31        1.89474  -0.00002   0.00000  -0.00082  -0.00025   1.89449
   A32        1.88072   0.00004   0.00000   0.00053   0.00017   1.88089
   A33        1.88326   0.00002   0.00000   0.00057   0.00017   1.88343
   A34        1.95929  -0.00154   0.00000  -0.00304  -0.00089   1.95840
   A35        1.90798   0.00019   0.00000  -0.00055  -0.00017   1.90782
   A36        1.91514   0.00055   0.00000   0.00081   0.00023   1.91536
   A37        1.90309   0.00044   0.00000  -0.00009  -0.00003   1.90305
   A38        1.91895   0.00056   0.00000   0.00189   0.00056   1.91951
   A39        1.85648  -0.00014   0.00000   0.00120   0.00036   1.85684
   A40        2.29182  -0.00083   0.00000   0.00055   0.00019   2.29201
   A41        2.15998   0.00121   0.00000   0.00223   0.00065   2.16063
   A42        1.82916  -0.00040   0.00000  -0.00317  -0.00096   1.82820
   A43        1.90640   0.00301   0.00000   0.01226   0.00364   1.91004
   A44        2.24196  -0.00188   0.00000  -0.00817  -0.00247   2.23949
   A45        2.13478  -0.00112   0.00000  -0.00370  -0.00113   2.13365
   A46        1.91487  -0.00091   0.00000  -0.00425  -0.00128   1.91359
   A47        2.18180   0.00005   0.00000   0.00004   0.00001   2.18181
   A48        2.18591   0.00088   0.00000   0.00483   0.00144   2.18736
   A49        1.89939   0.00270   0.00000   0.01306   0.00391   1.90330
   A50        2.17207  -0.00163   0.00000  -0.00795  -0.00240   2.16967
   A51        2.21132  -0.00104   0.00000  -0.00439  -0.00133   2.21000
   A52        1.87496  -0.00440   0.00000  -0.01783  -0.00536   1.86960
   A53        2.12070  -0.00189   0.00000  -0.00226  -0.00064   2.12006
   A54        2.28226   0.00624   0.00000   0.01899   0.00566   2.28792
   A55        1.94816  -0.00172   0.00000  -0.00411  -0.00131   1.94685
   A56        2.08919   0.00083   0.00000   0.01046   0.00307   2.09226
   A57        2.19332   0.00158   0.00000   0.01479   0.00437   2.19769
   A58        1.88191   0.00013   0.00000   0.00057   0.00018   1.88209
   A59        1.87499   0.00006   0.00000   0.00021   0.00008   1.87507
   A60        1.94731  -0.00023   0.00000  -0.00149  -0.00044   1.94687
   A61        1.88077   0.00003   0.00000   0.00048   0.00014   1.88091
   A62        1.94405  -0.00005   0.00000  -0.00021  -0.00007   1.94398
   A63        1.93183   0.00007   0.00000   0.00052   0.00015   1.93198
   A64        1.91096   0.00015   0.00000   0.00390   0.00119   1.91215
   A65        1.91121   0.00025   0.00000  -0.00203  -0.00062   1.91059
   A66        1.95084  -0.00083   0.00000  -0.00595  -0.00180   1.94904
   A67        1.87521  -0.00016   0.00000   0.00030   0.00009   1.87530
   A68        1.90282   0.00045   0.00000   0.00508   0.00153   1.90435
   A69        1.91122   0.00015   0.00000  -0.00103  -0.00031   1.91092
   A70        1.93004  -0.00066   0.00000  -0.00976  -0.00295   1.92709
   A71        1.90235  -0.00031   0.00000   0.00081   0.00024   1.90259
   A72        1.99022   0.00079   0.00000   0.00900   0.00273   1.99295
   A73        1.85597   0.00016   0.00000  -0.00078  -0.00023   1.85574
   A74        1.91684   0.00005   0.00000  -0.00365  -0.00111   1.91573
   A75        1.86234  -0.00005   0.00000   0.00435   0.00130   1.86364
   A76        2.10370   0.00381   0.00000   0.02450   0.00743   2.11113
   A77        2.07213  -0.00044   0.00000  -0.00642  -0.00197   2.07016
   A78        2.10700  -0.00335   0.00000  -0.01756  -0.00532   2.10168
   A79        2.11238   0.00005   0.00000   0.00085   0.00024   2.11262
   A80        2.11025   0.00033   0.00000   0.00245   0.00072   2.11097
   A81        2.05823  -0.00030   0.00000  -0.00121  -0.00038   2.05785
   A82        1.70785   0.00316   0.00000   0.02834   0.00850   1.71635
   A83        1.62445   0.00109   0.00000   0.01439   0.00449   1.62894
   A84        2.44936  -0.00665   0.00000  -0.04106  -0.01228   2.43708
   A85        2.57987  -0.00501   0.00000  -0.04274  -0.01287   2.56699
   A86        1.75776   0.00159   0.00000   0.00489   0.00144   1.75920
   A87        1.56218   0.00078   0.00000   0.00057   0.00016   1.56234
   A88        3.14159  -0.00124   0.00000  -0.06165  -0.01861   3.12298
   A89        3.14159   0.00625   0.00000   0.06850   0.02045   3.16205
    D1       -1.04038   0.00005   0.00000  -0.00192  -0.00058  -1.04096
    D2        1.06478   0.00008   0.00000   0.00317   0.00096   1.06574
    D3        3.10135   0.00009   0.00000   0.00111   0.00033   3.10168
    D4       -3.12476  -0.00003   0.00000  -0.00318  -0.00095  -3.12571
    D5       -1.01959  -0.00001   0.00000   0.00191   0.00058  -1.01900
    D6        1.01697   0.00001   0.00000  -0.00016  -0.00004   1.01693
    D7        1.07760  -0.00011   0.00000  -0.00435  -0.00132   1.07628
    D8       -3.10042  -0.00008   0.00000   0.00075   0.00022  -3.10020
    D9       -1.06386  -0.00006   0.00000  -0.00132  -0.00041  -1.06426
   D10        1.81080   0.00024   0.00000   0.02079   0.00625   1.81705
   D11       -1.24859   0.00070   0.00000   0.02564   0.00770  -1.24089
   D12       -0.30488   0.00008   0.00000   0.01485   0.00446  -0.30043
   D13        2.91891   0.00055   0.00000   0.01969   0.00591   2.92482
   D14       -2.33288  -0.00032   0.00000   0.01343   0.00404  -2.32884
   D15        0.89091   0.00014   0.00000   0.01828   0.00549   0.89640
   D16       -3.05769   0.00076   0.00000  -0.00114  -0.00036  -3.05805
   D17        0.09003   0.00007   0.00000   0.00302   0.00091   0.09093
   D18        0.01265   0.00030   0.00000  -0.00550  -0.00166   0.01099
   D19       -3.12281  -0.00038   0.00000  -0.00133  -0.00040  -3.12321
   D20        3.06355  -0.00026   0.00000   0.00166   0.00051   3.06406
   D21       -0.08042  -0.00023   0.00000  -0.00112  -0.00033  -0.08075
   D22       -0.01472  -0.00007   0.00000   0.00461   0.00138  -0.01333
   D23        3.12450  -0.00004   0.00000   0.00182   0.00055   3.12504
   D24       -0.00629  -0.00039   0.00000   0.00468   0.00141  -0.00488
   D25        2.94235  -0.00107   0.00000   0.01020   0.00308   2.94543
   D26        3.12964   0.00024   0.00000   0.00081   0.00024   3.12988
   D27       -0.20491  -0.00044   0.00000   0.00633   0.00191  -0.20300
   D28        0.01132  -0.00014   0.00000  -0.00167  -0.00050   0.01082
   D29       -3.12681  -0.00014   0.00000  -0.00537  -0.00161  -3.12842
   D30       -3.12789  -0.00017   0.00000   0.00114   0.00035  -3.12754
   D31        0.01718  -0.00016   0.00000  -0.00257  -0.00077   0.01640
   D32       -0.00311   0.00033   0.00000  -0.00181  -0.00055  -0.00366
   D33       -2.92990  -0.00069   0.00000  -0.01537  -0.00462  -2.93453
   D34        3.13494   0.00032   0.00000   0.00198   0.00059   3.13553
   D35        0.20814  -0.00069   0.00000  -0.01159  -0.00348   0.20466
   D36       -2.82273  -0.00128   0.00000  -0.01458  -0.00430  -2.82703
   D37        0.84851   0.00258   0.00000   0.01603   0.00480   0.85331
   D38       -0.77356   0.00082   0.00000   0.00245   0.00064  -0.77291
   D39        0.07777  -0.00189   0.00000  -0.00660  -0.00189   0.07588
   D40       -2.53417   0.00198   0.00000   0.02401   0.00721  -2.52696
   D41        2.12694   0.00021   0.00000   0.01044   0.00306   2.13000
   D42       -1.06465  -0.00007   0.00000   0.00019   0.00007  -1.06458
   D43        3.10440   0.00025   0.00000   0.00269   0.00081   3.10521
   D44        1.07468  -0.00001   0.00000   0.00110   0.00034   1.07502
   D45        1.05269  -0.00018   0.00000  -0.00161  -0.00048   1.05220
   D46       -1.06145   0.00014   0.00000   0.00088   0.00026  -1.06119
   D47       -3.09116  -0.00012   0.00000  -0.00070  -0.00021  -3.09137
   D48        3.13461  -0.00011   0.00000  -0.00050  -0.00015   3.13445
   D49        1.02047   0.00021   0.00000   0.00199   0.00059   1.02106
   D50       -1.00924  -0.00005   0.00000   0.00041   0.00012  -1.00912
   D51       -1.36893   0.00052   0.00000   0.00552   0.00164  -1.36729
   D52        1.68974   0.00015   0.00000  -0.00181  -0.00055   1.68919
   D53        0.74802   0.00006   0.00000   0.00277   0.00083   0.74885
   D54       -2.47650  -0.00031   0.00000  -0.00455  -0.00136  -2.47786
   D55        2.77708   0.00047   0.00000   0.00523   0.00156   2.77864
   D56       -0.44744   0.00009   0.00000  -0.00210  -0.00063  -0.44807
   D57        3.07191  -0.00161   0.00000  -0.03847  -0.01155   3.06036
   D58       -0.08028   0.00006   0.00000   0.00286   0.00084  -0.07943
   D59        0.00161  -0.00136   0.00000  -0.03234  -0.00972  -0.00811
   D60        3.13261   0.00032   0.00000   0.00899   0.00267   3.13528
   D61       -3.07834   0.00101   0.00000   0.02213   0.00662  -3.07172
   D62        0.09903   0.00026   0.00000   0.00389   0.00116   0.10019
   D63       -0.00115   0.00068   0.00000   0.01653   0.00495   0.00380
   D64       -3.10697  -0.00007   0.00000  -0.00171  -0.00051  -3.10747
   D65       -0.00152   0.00157   0.00000   0.03707   0.01111   0.00960
   D66       -3.04412   0.00168   0.00000   0.04626   0.01386  -3.03026
   D67       -3.13329   0.00003   0.00000  -0.00119  -0.00037  -3.13367
   D68        0.10729   0.00014   0.00000   0.00799   0.00237   0.10966
   D69        0.00024   0.00027   0.00000   0.00608   0.00184   0.00208
   D70       -3.11272  -0.00088   0.00000  -0.01964  -0.00588  -3.11860
   D71        3.10596   0.00101   0.00000   0.02425   0.00728   3.11323
   D72       -0.00701  -0.00014   0.00000  -0.00148  -0.00044  -0.00744
   D73        0.00077  -0.00112   0.00000  -0.02610  -0.00782  -0.00705
   D74        3.03089  -0.00197   0.00000  -0.03844  -0.01153   3.01936
   D75        3.11291   0.00006   0.00000   0.00029   0.00010   3.11301
   D76       -0.14015  -0.00079   0.00000  -0.01205  -0.00361  -0.14376
   D77        1.60609  -0.00418   0.00000  -0.04761  -0.01427   1.59182
   D78       -2.77976   0.00001   0.00000   0.00080   0.00022  -2.77954
   D79       -0.92087   0.00092   0.00000  -0.01823  -0.00549  -0.92636
   D80       -1.41069  -0.00320   0.00000  -0.03325  -0.00995  -1.42064
   D81        0.48665   0.00099   0.00000   0.01516   0.00454   0.49119
   D82        2.34554   0.00191   0.00000  -0.00388  -0.00117   2.34437
   D83       -2.36653   0.00390   0.00000   0.03045   0.00910  -2.35743
   D84        1.99660  -0.00103   0.00000  -0.02318  -0.00692   1.98968
   D85        0.08389  -0.00266   0.00000  -0.00994  -0.00296   0.08093
   D86        1.14716   0.00192   0.00000  -0.04099  -0.01234   1.13482
   D87       -0.77289  -0.00301   0.00000  -0.09462  -0.02836  -0.80126
   D88       -2.68560  -0.00464   0.00000  -0.08138  -0.02441  -2.71001
   D89        3.12360  -0.00002   0.00000  -0.00036  -0.00011   3.12350
   D90        1.07180  -0.00006   0.00000  -0.00182  -0.00055   1.07125
   D91       -1.04927   0.00012   0.00000   0.00480   0.00145  -1.04782
   D92       -1.05551  -0.00005   0.00000  -0.00080  -0.00023  -1.05574
   D93       -3.10731  -0.00009   0.00000  -0.00227  -0.00067  -3.10799
   D94        1.05480   0.00009   0.00000   0.00435   0.00132   1.05612
   D95        1.03662   0.00001   0.00000   0.00001  -0.00001   1.03661
   D96       -1.01518  -0.00004   0.00000  -0.00146  -0.00045  -1.01564
   D97       -3.13626   0.00014   0.00000   0.00516   0.00154  -3.13471
   D98        1.07658  -0.00020   0.00000  -0.01492  -0.00449   1.07209
   D99       -0.95773   0.00016   0.00000  -0.00886  -0.00267  -0.96040
   D100      -3.03642  -0.00007   0.00000  -0.02072  -0.00624  -3.04266
   D101      -3.09157  -0.00024   0.00000  -0.01043  -0.00313  -3.09470
   D102       1.15730   0.00013   0.00000  -0.00437  -0.00131   1.15599
   D103      -0.92139  -0.00010   0.00000  -0.01623  -0.00488  -0.92627
   D104      -1.04448  -0.00008   0.00000  -0.00772  -0.00232  -1.04680
   D105      -3.07880   0.00029   0.00000  -0.00166  -0.00049  -3.07929
   D106       1.12570   0.00006   0.00000  -0.01352  -0.00407   1.12163
   D107       0.64256  -0.00013   0.00000   0.01197   0.00359   0.64616
   D108      -2.52775   0.00051   0.00000   0.03263   0.00982  -2.51793
   D109       2.81980  -0.00038   0.00000   0.00286   0.00085   2.82065
   D110      -0.35052   0.00026   0.00000   0.02353   0.00708  -0.34344
   D111      -1.45868  -0.00019   0.00000   0.00246   0.00072  -1.45796
   D112       1.65419   0.00044   0.00000   0.02313   0.00695   1.66115
   D113      -0.01616  -0.00008   0.00000  -0.00088  -0.00040  -0.01656
   D114       2.01696   0.00087   0.00000  -0.01735  -0.00511   2.01185
   D115      -1.66065  -0.00327   0.00000  -0.05527  -0.01652  -1.67718
   D116      -3.12846   0.00080   0.00000   0.02904   0.00859  -3.11987
   D117      -1.09533   0.00175   0.00000   0.01257   0.00388  -1.09146
   D118       1.51024  -0.00239   0.00000  -0.02535  -0.00754   1.50270
   D119      -3.04756  -0.00112   0.00000  -0.03152  -0.00945  -3.05701
   D120       0.01918   0.00007   0.00000   0.00199   0.00060   0.01978
   D121       0.06525  -0.00036   0.00000  -0.01010  -0.00304   0.06221
   D122       3.13199   0.00084   0.00000   0.02341   0.00701   3.13901
         Item               Value     Threshold  Converged?
 Maximum Force            0.024065     0.000450     NO 
 RMS     Force            0.002587     0.000300     NO 
 Maximum Displacement     0.120590     0.001800     NO 
 RMS     Displacement     0.026061     0.001200     NO 
 Predicted change in Energy=-2.966014D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.010683    3.146000    0.283325
      3          6           0       -2.699937    2.581174   -0.183162
      4          6           0       -2.337506    1.319008   -0.624419
      5          7           0       -1.500566    3.308972   -0.153849
      6          6           0       -0.469305    2.508508   -0.543715
      7          7           0       -0.945194    1.283739   -0.842227
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.577244    1.082293    1.697808
     10          6           0        3.631725    0.798828    0.562648
     11          6           0        2.405411    0.152025    0.532147
     12          7           0        3.821135    1.266815   -0.745643
     13          6           0        2.749580    0.916546   -1.518506
     14          7           0        1.863739    0.237685   -0.761224
     15          1           0       -3.920624    2.345237    2.331995
     16          1           0       -5.038236    3.706089    2.124780
     17          1           0       -3.296445    4.004070    2.192715
     18          1           0       -4.814852    2.478248   -0.044121
     19          1           0       -4.195503    4.116306   -0.197644
     20          1           0       -2.968643    0.463848   -0.799638
     21          1           0       -1.418217    4.284307    0.114650
     22          1           0        0.559230    2.822486   -0.596530
     23          1           0        4.057581    3.209944    1.973170
     24          1           0        3.127189    2.097809    3.006415
     25          1           0        4.822593    2.453645    3.379612
     26          1           0        4.654411    0.190330    2.330020
     27          1           0        5.585332    1.273459    1.307481
     28          1           0        1.895704   -0.352211    1.336920
     29          1           0        4.643175    1.764710   -1.072828
     30          1           0        2.659141    1.140189   -2.569677
     31          8           0       -1.306671   -1.045502   -2.596532
     32          1           0       -1.630456   -1.968257   -2.584600
     33          1           0       -1.464080   -0.620192   -3.464857
     34          6           0       -2.877938   -3.551925    2.497945
     35          1           0       -2.990154   -4.634922    2.634989
     36          1           0       -2.368725   -3.151606    3.384844
     37          1           0       -3.883947   -3.119099    2.466154
     38          6           0       -2.101695   -3.221849    1.207148
     39          1           0       -2.024616   -2.132076    1.092898
     40          1           0       -2.655826   -3.606520    0.337277
     41          6           0       -0.678982   -3.831554    1.223934
     42          1           0       -0.732188   -4.925801    1.289384
     43          1           0       -0.153628   -3.492109    2.131332
     44          6           0        0.185269   -3.428833    0.039915
     45          8           0        0.120205   -2.241572   -0.454207
     46          7           0        1.042830   -4.332091   -0.468457
     47          1           0        1.689237   -4.080844   -1.211197
     48          1           0        1.102371   -5.269245   -0.083878
     49         30           0        0.028782   -0.407026   -1.161407
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553557   0.000000
     3  C    2.535028   1.501564   0.000000
     4  C    3.597419   2.638450   1.385326   0.000000
     5  N    3.238415   2.553109   1.403225   2.209494   0.000000
     6  C    4.378322   3.692120   2.260751   2.216213   1.362438
     7  N    4.575946   3.759269   2.279655   1.409687   2.209949
     8  C    8.270345   8.480192   7.350596   7.259033   6.318815
     9  C    8.922274   8.944950   7.664336   7.298119   6.732496
    10  C    8.190786   7.999602   6.619889   6.108309   5.758003
    11  C    7.311962   7.084635   5.698860   5.019438   5.068882
    12  N    8.539999   8.119574   6.675949   6.160055   5.730718
    13  C    7.956917   7.342903   5.852467   5.180716   5.064557
    14  N    7.158365   6.637636   5.162677   4.340327   4.595678
    15  H    1.095820   2.201450   2.805666   3.507106   3.600678
    16  H    1.095416   2.181862   3.472704   4.533232   4.226696
    17  H    1.097441   2.211830   2.832887   4.008163   3.035573
    18  H    2.181288   1.095354   2.121979   2.796038   3.418572
    19  H    2.184757   1.098628   2.143259   3.385139   2.813608
    20  H    4.023123   3.074507   2.221557   1.077188   3.266041
    21  H    3.298145   2.836384   2.152245   3.191287   1.014963
    22  H    5.241003   4.665073   3.294126   3.263787   2.162266
    23  H    8.121534   8.243576   7.121037   7.156832   5.952059
    24  H    7.385042   7.711235   6.660514   6.606995   5.733263
    25  H    9.059542   9.385794   8.324547   8.281708   7.293783
    26  H    9.270785   9.381300   8.131337   7.673951   7.333435
    27  H    9.873243   9.830504   8.519261   8.155101   7.515900
    28  H    7.009340   6.944995   5.659975   4.955794   5.211651
    29  H    9.304537   8.867715   7.441734   7.009253   6.401158
    30  H    8.319175   7.526582   6.040828   5.364931   5.276647
    31  O    6.790847   5.759683   4.573655   3.246961   4.996573
    32  H    7.294936   6.328198   5.254333   3.892087   5.811590
    33  H    7.084349   5.892220   4.748221   3.548444   5.138330
    34  C    6.993308   7.144918   6.695889   5.810956   7.483386
    35  H    8.055220   8.192347   7.752306   6.819015   8.549968
    36  H    6.856779   7.209388   6.760557   6.005127   7.417217
    37  H    6.460929   6.635682   6.396395   5.624937   7.339279
    38  C    6.845681   6.711720   5.997161   4.902002   6.698156
    39  H    5.855118   5.697188   4.929413   3.867435   5.606604
    40  H    7.211473   6.887312   6.209699   5.028619   7.028504
    41  C    7.923317   7.789174   6.869298   5.717989   7.318497
    42  H    8.897679   8.770100   7.899057   6.725869   8.395523
    43  H    7.848941   7.896612   6.980354   5.959055   7.300068
    44  C    8.161913   7.803441   6.670410   5.417355   6.948209
    45  O    7.313866   6.828918   5.593348   4.329786   5.790134
    46  N    9.470932   9.056766   7.866571   6.586799   8.059386
    47  H    9.843913   9.324697   8.043892   6.761463   8.118019
    48  H   10.192620   9.853654   8.723330   7.451846   8.964708
    49  Zn   6.282393   5.570325   4.163197   2.977729   4.142792
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.347457   0.000000
     8  C    5.539843   6.178839   0.000000
     9  C    5.703172   6.081914   1.554459   0.000000
    10  C    4.578809   4.812172   2.539086   1.504310   0.000000
    11  C    3.869688   3.794237   3.405169   2.634583   1.386770
    12  N    4.471068   4.767337   3.474618   2.564411   1.402323
    13  C    3.720993   3.774062   4.515933   3.703040   2.263457
    14  N    3.262981   2.998482   4.506143   3.758099   2.278880
    15  H    4.495327   4.478353   8.036184   8.614579   7.909484
    16  H    5.424960   5.605702   9.270023   9.976174   9.276888
    17  H    4.209213   4.705259   7.613875   8.412888   7.805782
    18  H    4.374276   4.127721   9.301788   9.653729   8.633267
    19  H    4.073000   4.359292   8.943331   9.474126   8.535174
    20  H    3.239263   2.183662   8.047825   7.972460   6.747807
    21  H    2.118334   3.184772   6.369287   6.978885   6.152331
    22  H    1.076687   2.165964   4.784590   4.943349   3.857345
    23  H    5.226798   6.055120   1.096751   2.207435   2.825669
    24  H    5.070194   5.662072   1.096460   2.201450   2.813167
    25  H    6.587844   7.242926   1.095176   2.183865   3.477337
    26  H    6.315439   6.527961   2.178152   1.096013   2.130672
    27  H    6.450651   6.875254   2.185027   1.097789   2.143975
    28  H    4.160982   3.936460   3.657974   3.062466   2.222197
    29  H    5.193327   5.613767   3.711430   2.854202   2.151915
    30  H    3.970390   3.999490   5.456297   4.679092   3.297560
    31  O    4.188822   2.938301   8.190799   7.588763   6.145708
    32  H    5.055187   3.752456   8.808041   8.135135   6.726997
    33  H    4.394475   3.282131   8.710943   8.127063   6.648431
    34  C    7.195975   6.186751   9.108040   8.814529   8.065367
    35  H    8.215074   7.162642   9.917588   9.530496   8.813031
    36  H    7.146906   6.290219   8.500200   8.307735   7.718557
    37  H    7.238028   6.242326   9.652483   9.478069   8.686703
    38  C    6.210251   5.083085   8.414026   7.960817   7.032306
    39  H    5.160670   4.071566   7.703745   7.367675   6.392618
    40  H    6.553670   5.313391   9.246141   8.726587   7.680572
    41  C    6.585206   5.523234   7.885636   7.210988   6.360812
    42  H    7.661482   6.568677   8.781378   8.028329   7.234864
    43  H    6.577456   5.681316   7.195820   6.595017   5.933112
    44  C    6.001759   4.925897   7.379435   6.510631   5.479455
    45  O    4.787358   3.703167   6.748796   5.961916   4.754871
    46  N    7.006142   5.969045   7.900760   6.819116   5.838826
    47  H    6.965946   5.987915   7.788710   6.592487   5.543554
    48  H    7.948274   6.907185   8.553398   7.455949   6.605841
    49  Zn   3.021585   1.977167   6.148353   5.575095   4.172247
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209022   0.000000
    13  C    2.215428   1.366834   0.000000
    14  N    1.404832   2.211504   1.348719   0.000000
    15  H    6.933134   8.400576   7.833207   6.889748   0.000000
    16  H    8.400936   9.626932   9.039091   8.245974   1.773108
    17  H    7.078622   8.172298   7.736950   7.038388   1.777843
    18  H    7.607601   8.748713   7.863420   7.080815   2.542295
    19  H    7.734351   8.525631   7.759982   7.216352   3.100213
    20  H    5.545389   6.837306   5.780985   4.837824   3.775317
    21  H    5.645369   6.107059   5.601745   5.283326   3.865055
    22  H    3.437100   3.616956   3.046356   2.900011   5.373370
    23  H    3.762590   3.350164   4.377481   4.596104   8.032946
    24  H    3.229403   3.905131   4.691789   4.387650   7.084330
    25  H    4.387287   4.407858   5.536391   5.550840   8.806424
    26  H    2.879551   3.363461   4.355103   4.164839   8.841654
    27  H    3.459864   2.706982   4.019338   4.382080   9.620890
    28  H    1.077829   3.265823   3.239183   2.179727   6.488148
    29  H    3.191283   1.015234   2.122195   3.186561   9.234093
    30  H    3.265296   2.166418   1.078497   2.172022   8.292878
    31  O    5.000225   5.921739   4.633028   3.881549   6.528418
    32  H    5.522493   6.600553   5.351950   4.516667   6.929935
    33  H    5.616522   6.236057   4.889251   4.372638   6.959301
    34  C    6.745174   8.866718   8.232136   6.889617   5.990930
    35  H    7.513250   9.625633   9.000826   7.670517   7.048418
    36  H    6.468711   8.654347   8.172499   6.825754   5.807939
    37  H    7.348241   9.429748   8.727407   7.397287   5.466106
    38  C    5.670331   7.683840   6.934722   5.618499   5.963743
    39  H    5.015645   7.007531   6.237506   4.916588   5.017622
    40  H    6.307198   8.177599   7.288379   6.034160   6.403282
    41  C    5.085366   7.079805   6.466874   5.192782   7.063199
    42  H    6.016830   7.951262   7.357986   6.132325   8.007568
    43  H    4.731362   6.835428   6.417646   5.133031   6.950189
    44  C    4.241917   5.990470   5.280784   4.111258   7.446601
    45  O    3.453167   5.107895   4.245003   3.046454   6.717889
    46  N    4.792194   6.256481   5.618166   4.652146   8.778674
    47  H    4.633501   5.775741   5.117878   4.345414   9.236843
    48  H    5.609596   7.109830   6.560142   5.600425   9.436485
    49  Zn   2.971368   4.166118   3.046654   1.985665   5.947824
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768401   0.000000
    18  H    2.502323   3.104373   0.000000
    19  H    2.504422   2.556310   1.757953   0.000000
    20  H    4.831931   4.647021   2.834979   3.899747   0.000000
    21  H    4.180848   2.815072   3.850219   2.799833   4.223227
    22  H    6.286326   4.903290   5.413355   4.943739   4.248566
    23  H    9.110599   7.400036   9.128248   8.581801   8.037246
    24  H    8.368871   6.749742   8.516251   8.243916   7.369874
    25  H   10.018940   8.350528  10.227556   9.843133   9.062493
    26  H   10.312617   8.819273  10.026867  10.006165   8.245030
    27  H   10.929129   9.334122  10.556618  10.296208   8.846802
    28  H    8.072796   6.831397   7.412850   7.708783   5.375194
    29  H   10.378987   8.872208   9.540527   9.187936   7.727007
    30  H    9.373973   8.145624   8.001838   7.840277   5.938217
    31  O    7.667658   7.238389   5.589182   6.383124   2.875607
    32  H    8.123387   7.827321   6.030408   7.021320   3.300298
    33  H    7.920564   7.533225   5.703459   6.369440   3.246882
    34  C    7.581879   7.573729   6.824714   8.234315   5.196991
    35  H    8.603918   8.655727   7.816927   9.276889   6.147730
    36  H    7.466058   7.313380   7.031116   8.306255   5.562491
    37  H    6.930520   7.152584   6.204705   7.716474   4.933629
    38  C    7.580346   7.390039   6.435682   7.759252   4.285225
    39  H    6.650627   6.362345   5.507569   6.739475   3.348388
    40  H    7.895903   7.859652   6.467709   7.892958   4.237727
    41  C    8.753895   8.317851   7.650293   8.806548   5.271420
    42  H    9.682430   9.334560   8.559575   9.796198   6.197908
    43  H    8.699050   8.128577   7.880658   8.924621   5.671375
    44  C    9.085085   8.485572   7.739631   8.727928   5.079860
    45  O    8.284645   7.595244   6.841028   7.688548   4.120631
    46  N   10.407525   9.767432   8.992954   9.944289   6.261201
    47  H   10.817761  10.090069   9.310582  10.141535   6.520695
    48  H   11.096929  10.513174   9.748782  10.778171   7.067802
    49  Zn   7.306942   6.462588   5.747515   6.263701   3.142269
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.559881   0.000000
    23  H    5.881557   4.357975   0.000000
    24  H    5.814103   4.483390   1.780468   0.000000
    25  H    7.277295   5.841406   1.770681   1.772086   0.000000
    26  H    7.651492   5.680092   3.098647   2.535428   2.500505
    27  H    7.716071   5.593429   2.554826   3.099741   2.503665
    28  H    5.828664   3.950076   4.215148   3.210353   4.540055
    29  H    6.670753   4.245511   3.421948   4.364561   4.508997
    30  H    5.806542   3.336624   5.184301   5.677051   6.465271
    31  O    5.980787   4.737397   8.232022   7.805930   9.248038
    32  H    6.813630   5.630131   8.940962   8.392112   9.837017
    33  H    6.071991   4.916616   8.644698   8.387171   9.788641
    34  C    8.319700   7.875469   9.700498   8.260725   9.805222
    35  H    9.400837   8.868696  10.566479   9.104368  10.575503
    36  H    8.178657   7.753324   9.152024   7.609510   9.117780
    37  H    8.149835   8.026474  10.166989   8.755800  10.377558
    38  C    7.615975   6.846003   8.938200   7.673158   9.212850
    39  H    6.518793   5.837646   8.142799   6.935025   8.552320
    40  H    7.990393   7.248496   9.706192   8.550260  10.094957
    41  C    8.224608   7.008816   8.519335   7.267842   8.626587
    42  H    9.310033   8.078389   9.465716   8.195980   9.469998
    43  H    8.132579   6.915454   7.916868   6.540391   7.853214
    44  C    7.878406   6.294752   7.925000   6.928116   8.201335
    45  O    6.728851   5.085045   7.149413   6.312534   7.671746
    46  N    8.979927   7.172046   8.481306   7.600191   8.668359
    47  H    9.021635   7.022158   8.300894   7.617855   8.578636
    48  H    9.882466   8.126126   9.212022   8.241558   9.245477
    49  Zn   5.072547   3.321176   6.256138   5.765853   7.196174
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756522   0.000000
    28  H    2.981788   4.032000   0.000000
    29  H    3.749424   2.606695   4.223369   0.000000
    30  H    5.374976   4.859291   4.251070   2.562611   0.000000
    31  O    7.831519   8.253400   5.119366   6.754231   4.528314
    32  H    8.265140   8.816157   5.515771   7.455129   5.297481
    33  H    8.466019   8.720971   5.866603   6.979120   4.571787
    34  C    8.412428   9.814707   5.862917   9.878470   8.851890
    35  H    9.045188  10.498105   6.625572  10.628777   9.610150
    36  H    7.848925   9.336148   5.496904   9.654416   8.896924
    37  H    9.158297  10.502587   6.506550  10.444510   9.290486
    38  C    7.651717   8.905518   4.922485   8.692372   7.480464
    39  H    7.178680   8.339966   4.312352   8.020895   6.786734
    40  H    8.475061   9.626639   5.683858   9.171364   7.696135
    41  C    6.770823   8.081446   4.329849   8.057210   7.088919
    42  H    7.501544   8.851113   5.275016   8.901545   7.949194
    43  H    6.059461   7.505001   3.832729   7.804493   7.174214
    44  C    6.190004   7.271792   3.751455   6.934264   5.814291
    45  O    5.850221   6.732503   3.151225   6.073734   4.728395
    46  N    6.428629   7.430375   4.452665   7.106246   6.080579
    47  H    6.290898   7.084621   4.520867   6.550985   5.481366
    48  H    6.946283   8.052316   5.179311   7.936740   7.048658
    49  Zn   5.826091   6.308303   3.119301   5.100677   3.360935
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977986   0.000000
    33  H    0.979619   1.618584   0.000000
    34  C    5.891073   5.467767   6.793310   0.000000
    35  H    6.564059   6.016975   7.460233   1.097386   0.000000
    36  H    6.429658   6.130221   7.358318   1.098245   1.774453
    37  H    6.047558   5.649139   6.875841   1.095629   1.767792
    38  C    4.453822   4.021307   5.385425   1.541967   2.196558
    39  H    3.912542   3.702187   4.834576   2.172162   3.094277
    40  H    4.121440   3.503234   4.979421   2.172741   2.539462
    41  C    4.769910   4.345355   5.737071   2.556698   2.824534
    42  H    5.521512   4.955976   6.455752   2.820000   2.644556
    43  H    5.446843   5.171379   6.425148   2.749517   3.099285
    44  C    3.854479   3.509732   4.784584   3.929415   4.274619
    45  O    2.838330   2.770936   3.768666   4.406936   4.994556
    46  N    4.566238   4.148763   5.388990   4.978014   5.097847
    47  H    4.484186   4.167689   5.196009   5.907333   6.082504
    48  H    5.473291   4.961701   6.295346   5.045578   4.954126
    49  Zn   2.061716   2.686260   2.753172   5.632963   6.434416
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772271   0.000000
    38  C    2.195131   2.184509   0.000000
    39  H    2.531969   2.513396   1.098454   0.000000
    40  H    3.094680   2.505590   1.100777   1.772957   0.000000
    41  C    2.826145   3.510342   1.547945   2.171665   2.178237
    42  H    3.196400   3.818710   2.187638   3.084457   2.519403
    43  H    2.567857   3.763843   2.173044   2.535475   3.081026
    44  C    4.217617   4.747746   2.575942   2.770189   2.862136
    45  O    4.664895   5.033070   2.942428   2.646844   3.193099
    46  N    5.280169   5.861435   3.732067   4.084988   3.854312
    47  H    6.201140   6.745980   4.577928   4.785317   4.637061
    48  H    5.344617   5.999096   4.015546   4.583086   4.131110
    49  Zn   5.826591   5.985315   4.251143   3.503446   4.437335
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097493   0.000000
    43  H    1.102084   1.760420   0.000000
    44  C    1.520202   2.154950   2.119642   0.000000
    45  O    2.445997   3.312366   2.885107   1.287626   0.000000
    46  N    2.465636   2.567719   2.982614   1.345261   2.285107
    47  H    3.405946   3.581920   3.862028   2.062115   2.533342
    48  H    2.636389   2.317198   3.105302   2.059979   3.204465
    49  Zn   4.232987   5.196612   4.515877   3.255608   1.968260
                   46         47         48         49
    46  N    0.000000
    47  H    1.016184   0.000000
    48  H    1.014743   1.739987   0.000000
    49  Zn   4.112738   4.031939   5.094589   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.140060   -3.254861    1.819435
      2          6           0        4.083259   -3.088884    0.275814
      3          6           0        2.761862   -2.546010   -0.186673
      4          6           0        2.376211   -1.289046   -0.623070
      5          7           0        1.575738   -3.295224   -0.157926
      6          6           0        0.529698   -2.512013   -0.543437
      7          7           0        0.983134   -1.277936   -0.838547
      8          6           0       -4.049737   -2.382833    2.571360
      9          6           0       -4.537830   -1.183772    1.710917
     10          6           0       -3.599399   -0.879637    0.575225
     11          6           0       -2.384889   -0.210919    0.544973
     12          7           0       -3.782571   -1.346531   -0.734343
     13          6           0       -2.718720   -0.974568   -1.507713
     14          7           0       -1.843904   -0.282533   -0.749539
     15          1           0        3.982280   -2.296754    2.327330
     16          1           0        5.123687   -3.636708    2.113726
     17          1           0        3.387612   -3.966000    2.183414
     18          1           0        4.874828   -2.405768   -0.050639
     19          1           0        4.284594   -4.054108   -0.208736
     20          1           0        2.991678   -0.422158   -0.796388
     21          1           0        1.511272   -4.272772    0.107393
     22          1           0       -0.493148   -2.844145   -0.595685
     23          1           0       -3.979780   -3.302709    1.978234
     24          1           0       -3.067708   -2.177605    3.013768
     25          1           0       -4.755866   -2.564939    3.388446
     26          1           0       -4.629881   -0.295462    2.346273
     27          1           0       -5.542983   -1.391612    1.321543
     28          1           0       -1.882948    0.299637    1.350643
     29          1           0       -4.596121   -1.857936   -1.061911
     30          1           0       -2.626031   -1.193022   -2.559779
     31          8           0        1.300044    1.063281   -2.585512
     32          1           0        1.607309    1.991631   -2.570963
     33          1           0        1.463597    0.643775   -3.455523
     34          6           0        2.834665    3.580238    2.514939
     35          1           0        2.927737    4.664601    2.655478
     36          1           0        2.334148    3.167900    3.401282
     37          1           0        3.848193    3.165571    2.480084
     38          6           0        2.062318    3.240684    1.224263
     39          1           0        2.004536    2.150098    1.106439
     40          1           0        2.608054    3.638122    0.354823
     41          6           0        0.628968    3.824803    1.245375
     42          1           0        0.662721    4.919599    1.314452
     43          1           0        0.111259    3.472972    2.152449
     44          6           0       -0.229899    3.410684    0.061370
     45          8           0       -0.144445    2.226444   -0.436880
     46          7           0       -1.104298    4.300175   -0.442574
     47          1           0       -1.747336    4.039914   -1.185135
     48          1           0       -1.179941    5.234816   -0.054724
     49         30           0       -0.021422    0.396214   -1.150444
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1956594      0.1836010      0.1247650
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1948.3833341004 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12469 LenP2D=   48061.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.77D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960   -0.001981   -0.001964   -0.008538 Ang=  -1.03 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.07375936     A.U. after   10 cycles
            NFock= 10  Conv=0.79D-08     -V/T= 1.9594
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12469 LenP2D=   48061.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000332408    0.000312994   -0.000085787
      3        6          -0.001695024   -0.000553204   -0.000244320
      4        6           0.000540326    0.005031736    0.000355811
      5        7           0.000167818    0.000967386    0.000728639
      6        6          -0.001465673    0.000008020   -0.000181987
      7        7          -0.010649330    0.004854607    0.005375859
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000050789    0.000161081   -0.000033540
     10        6           0.000249262    0.000285184    0.000338026
     11        6           0.001671255    0.001019220   -0.000532523
     12        7           0.000690999    0.000249579   -0.000220906
     13        6           0.002036013   -0.000750842    0.002970173
     14        7           0.012347245    0.000687849   -0.004651980
     15        1           0.000060561   -0.000169858    0.000065115
     16        1           0.000247115   -0.000068904    0.000131816
     17        1           0.000067057   -0.000015546   -0.000063850
     18        1           0.000073542    0.000085145    0.000168531
     19        1          -0.000207596   -0.000017622    0.000110531
     20        1          -0.000246138   -0.000020374    0.000160958
     21        1          -0.000152920   -0.000340979   -0.000020954
     22        1           0.000270448    0.000094091    0.000052976
     23        1          -0.000076311    0.000015759   -0.000087482
     24        1           0.000005167    0.000025101   -0.000081165
     25        1          -0.000001458    0.000014045   -0.000030316
     26        1          -0.000108175    0.000095000    0.000016142
     27        1          -0.000002521    0.000045958    0.000064821
     28        1           0.000154742    0.000072526    0.000407897
     29        1          -0.000241399    0.000153313    0.000318621
     30        1           0.000191181    0.000196406   -0.000071782
     31        8           0.004673125   -0.004042951   -0.007657870
     32        1          -0.000178858    0.000857548   -0.000828075
     33        1          -0.003031239    0.000122490    0.002856404
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000095149    0.000258317   -0.000172848
     36        1          -0.000139315   -0.000092070   -0.000282650
     37        1          -0.000038499   -0.000033052   -0.000013292
     38        6          -0.000369874   -0.000331503   -0.000762003
     39        1          -0.000209827    0.000169415   -0.000023161
     40        1           0.000398838    0.000290877    0.000506035
     41        6           0.001681854   -0.000806003   -0.000234174
     42        1          -0.000233824    0.000281098    0.000132015
     43        1          -0.000396055    0.000024769   -0.000096628
     44        6          -0.003368590    0.002578984    0.003613104
     45        8          -0.000306570   -0.004977041   -0.000669845
     46        7           0.000867114    0.000680785    0.000430322
     47        1          -0.000705977   -0.000347674   -0.000256316
     48        1          -0.000092657    0.000030481   -0.000591237
     49       30          -0.002555524   -0.007305450   -0.001635249
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012347245 RMS     0.002079009

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016668092 RMS     0.001852912
 Search for a local minimum.
 Step number   2 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.97D-03 DEPred=-2.97D-03 R= 1.00D+00
 TightC=F SS=  1.41D+00  RLast= 9.93D-02 DXNew= 5.0454D-01 2.9796D-01
 Trust test= 1.00D+00 RLast= 9.93D-02 DXMaxT set to 3.00D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00236   0.00424
     Eigenvalues ---    0.00576   0.00735   0.00776   0.01163   0.01335
     Eigenvalues ---    0.01390   0.01417   0.01568   0.01863   0.01880
     Eigenvalues ---    0.01913   0.01916   0.01972   0.02081   0.02126
     Eigenvalues ---    0.02243   0.02267   0.02295   0.02374   0.02413
     Eigenvalues ---    0.02424   0.02443   0.02609   0.03215   0.03585
     Eigenvalues ---    0.03852   0.04076   0.04167   0.04354   0.04768
     Eigenvalues ---    0.05241   0.05313   0.05333   0.05343   0.05353
     Eigenvalues ---    0.05357   0.05444   0.05564   0.05571   0.06151
     Eigenvalues ---    0.08078   0.08194   0.09319   0.09335   0.09613
     Eigenvalues ---    0.09921   0.11897   0.12246   0.12544   0.12809
     Eigenvalues ---    0.12991   0.13222   0.14891   0.15547   0.15867
     Eigenvalues ---    0.15989   0.15996   0.15999   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16118   0.18419
     Eigenvalues ---    0.21922   0.21997   0.22320   0.22529   0.22758
     Eigenvalues ---    0.23010   0.23512   0.24251   0.24798   0.24859
     Eigenvalues ---    0.24958   0.26172   0.27240   0.27359   0.27748
     Eigenvalues ---    0.28329   0.30316   0.31805   0.32034   0.33435
     Eigenvalues ---    0.33549   0.33831   0.33854   0.33861   0.33928
     Eigenvalues ---    0.33943   0.33951   0.33966   0.34047   0.34074
     Eigenvalues ---    0.34122   0.34163   0.34173   0.34180   0.34191
     Eigenvalues ---    0.34220   0.36183   0.36269   0.36340   0.36410
     Eigenvalues ---    0.39494   0.40131   0.42665   0.43044   0.44926
     Eigenvalues ---    0.45092   0.45126   0.45168   0.45347   0.45620
     Eigenvalues ---    0.50296   0.50817   0.51303   0.51717   0.53411
     Eigenvalues ---    0.53679   0.56040   0.702851000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-1.39073842D-03 EMin= 2.29996743D-03
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.06926634 RMS(Int)=  0.00103746
 Iteration  2 RMS(Cart)=  0.00220914 RMS(Int)=  0.00028158
 Iteration  3 RMS(Cart)=  0.00000104 RMS(Int)=  0.00028158
 Iteration  4 RMS(Cart)=  0.00000367 RMS(Int)=  0.00028159
 New curvilinear step failed, DQL= 5.08D-09 SP=-3.06D-01.
 ITry= 1 IFail=1 DXMaxC= 3.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06699872 RMS(Int)=  0.00095230
 Iteration  2 RMS(Cart)=  0.00204211 RMS(Int)=  0.00026328
 Iteration  3 RMS(Cart)=  0.00000069 RMS(Int)=  0.00026328
 ITry= 2 IFail=0 DXMaxC= 3.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00019   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00071   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00011   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00039   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00017   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00018   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851  -0.00029   0.00000   0.00000   0.00000  -5.43851
   Y34       -6.71216   0.00034   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00066   0.00000   0.00000   0.00000   4.72043
    R1        2.93580   0.00006   0.00026  -0.00020   0.00008   2.93587
    R2        2.07080   0.00019   0.00047   0.00016   0.00078   2.07158
    R3        2.07004  -0.00021  -0.00048  -0.00029  -0.00094   2.06909
    R4        2.07386   0.00002  -0.00003   0.00020   0.00018   2.07404
    R5        2.83754   0.00005   0.00100  -0.00099   0.00030   2.83784
    R6        2.06992  -0.00016  -0.00032  -0.00031  -0.00060   2.06932
    R7        2.07611  -0.00003  -0.00011   0.00010  -0.00001   2.07609
    R8        2.61789   0.00059   0.00226  -0.00139   0.00112   2.61901
    R9        2.65171  -0.00088  -0.00316   0.00329  -0.00021   2.65150
   R10        2.66392   0.00206   0.00460   0.00125   0.00586   2.66978
   R11        2.03559   0.00013  -0.00003   0.00121   0.00106   2.03665
   R12        2.57463   0.00006   0.00082  -0.00338  -0.00216   2.57247
   R13        1.91800  -0.00035  -0.00057  -0.00045  -0.00097   1.91704
   R14        2.54632   0.00091   0.00130   0.00101   0.00225   2.54857
   R15        2.03464   0.00028   0.00027   0.00144   0.00157   2.03621
   R16        3.73630   0.01667   0.08714   0.00989   0.09625   3.83255
   R17        2.93750   0.00004  -0.00002   0.00090   0.00066   2.93817
   R18        2.07256   0.00006   0.00009   0.00022   0.00034   2.07290
   R19        2.07201  -0.00004  -0.00010   0.00004   0.00002   2.07203
   R20        2.06958  -0.00002  -0.00003  -0.00014  -0.00022   2.06936
   R21        2.84273  -0.00033  -0.00035  -0.00039  -0.00064   2.84209
   R22        2.07116  -0.00008  -0.00017  -0.00009  -0.00025   2.07091
   R23        2.07452  -0.00002   0.00001  -0.00018  -0.00015   2.07437
   R24        2.62062  -0.00061   0.00032  -0.00316  -0.00245   2.61817
   R25        2.65001  -0.00088  -0.00289   0.00218  -0.00095   2.64905
   R26        2.65475   0.00126   0.00232   0.00285   0.00495   2.65970
   R27        2.03680   0.00020   0.00034   0.00052   0.00080   2.03761
   R28        2.58294   0.00049   0.00123  -0.00201  -0.00058   2.58236
   R29        1.91851  -0.00022  -0.00034  -0.00037  -0.00067   1.91784
   R30        2.54871   0.00087   0.00141   0.00076   0.00212   2.55083
   R31        2.03806   0.00009   0.00019   0.00014   0.00032   2.03839
   R32        3.75236   0.01562   0.08232   0.01257   0.09372   3.84608
   R33        1.84813  -0.00076  -0.00116  -0.00064  -0.00174   1.84639
   R34        1.85121  -0.00199  -0.00313  -0.00149  -0.00446   1.84675
   R35        3.89608   0.00392   0.02589  -0.00092   0.02508   3.92115
   R36        2.07376  -0.00029  -0.00076  -0.00013  -0.00098   2.07278
   R37        2.07538  -0.00033  -0.00078  -0.00023  -0.00098   2.07440
   R38        2.07044   0.00002   0.00009  -0.00007   0.00012   2.07056
   R39        2.91389   0.00010   0.00058   0.00082   0.00133   2.91522
   R40        2.07578   0.00016   0.00026   0.00051   0.00073   2.07650
   R41        2.08017  -0.00070  -0.00153  -0.00120  -0.00260   2.07756
   R42        2.92519  -0.00005  -0.00043   0.00010  -0.00043   2.92477
   R43        2.07396  -0.00026  -0.00061  -0.00029  -0.00087   2.07310
   R44        2.08264  -0.00026  -0.00060  -0.00036  -0.00092   2.08172
   R45        2.87277  -0.00068  -0.00030  -0.00388  -0.00379   2.86897
   R46        2.43326  -0.00118  -0.00105   0.00007  -0.00086   2.43240
   R47        2.54218  -0.00004  -0.00051   0.00143   0.00078   2.54295
   R48        3.71947   0.00311   0.01876   0.00040   0.01922   3.73869
   R49        1.92031  -0.00035  -0.00062  -0.00031  -0.00089   1.91942
   R50        1.91759  -0.00026  -0.00044  -0.00027  -0.00068   1.91690
    A1        1.94104  -0.00007  -0.00071   0.00085  -0.00004   1.94101
    A2        1.91454   0.00034   0.00202   0.00008   0.00220   1.91673
    A3        1.95379  -0.00017  -0.00087  -0.00066  -0.00149   1.95231
    A4        1.88552  -0.00008  -0.00009  -0.00007  -0.00013   1.88538
    A5        1.89033   0.00004  -0.00028   0.00004  -0.00038   1.88995
    A6        1.87620  -0.00006  -0.00004  -0.00026  -0.00016   1.87604
    A7        1.95717  -0.00056   0.00010  -0.00191  -0.00113   1.95604
    A8        1.91382   0.00032   0.00216   0.00196   0.00383   1.91765
    A9        1.91523  -0.00020  -0.00390  -0.00058  -0.00464   1.91059
   A10        1.89513   0.00019   0.00121   0.00184   0.00273   1.89787
   A11        1.92097   0.00036   0.00070  -0.00156  -0.00085   1.92013
   A12        1.85880  -0.00008  -0.00020   0.00042   0.00023   1.85903
   A13        2.30507   0.00194   0.00718   0.00401   0.01087   2.31593
   A14        2.14661  -0.00133  -0.00357  -0.00655  -0.00943   2.13718
   A15        1.82926  -0.00062  -0.00376   0.00283  -0.00131   1.82795
   A16        1.90753   0.00176   0.00906  -0.00654   0.00326   1.91079
   A17        2.24187  -0.00111  -0.00551   0.00234  -0.00345   2.23842
   A18        2.13376  -0.00065  -0.00356   0.00423   0.00019   2.13395
   A19        1.91374  -0.00008  -0.00163   0.00153  -0.00022   1.91352
   A20        2.18131  -0.00009  -0.00034   0.00092   0.00047   2.18177
   A21        2.18814   0.00017   0.00196  -0.00244  -0.00025   2.18789
   A22        1.90720   0.00208   0.00967  -0.00497   0.00526   1.91247
   A23        2.17217  -0.00107  -0.00508   0.00279  -0.00261   2.16956
   A24        2.20381  -0.00101  -0.00458   0.00219  -0.00265   2.20116
   A25        1.86696  -0.00314  -0.01329   0.00708  -0.00702   1.85994
   A26        2.13279   0.00714   0.02232   0.02165   0.04199   2.17478
   A27        2.26408  -0.00397  -0.00802  -0.02650  -0.03203   2.23205
   A28        1.94727  -0.00007  -0.00051   0.00004  -0.00046   1.94681
   A29        1.93927  -0.00002  -0.00016  -0.00003  -0.00019   1.93908
   A30        1.91642   0.00004   0.00053  -0.00047   0.00018   1.91660
   A31        1.89449  -0.00001  -0.00050   0.00032  -0.00029   1.89419
   A32        1.88089   0.00004   0.00034  -0.00007   0.00028   1.88117
   A33        1.88343   0.00003   0.00034   0.00022   0.00053   1.88395
   A34        1.95840  -0.00092  -0.00178  -0.00251  -0.00382   1.95457
   A35        1.90782   0.00008  -0.00033  -0.00034  -0.00069   1.90713
   A36        1.91536   0.00033   0.00046   0.00077   0.00107   1.91643
   A37        1.90305   0.00029  -0.00007   0.00153   0.00125   1.90431
   A38        1.91951   0.00034   0.00112   0.00079   0.00178   1.92129
   A39        1.85684  -0.00008   0.00072  -0.00012   0.00064   1.85748
   A40        2.29201  -0.00067   0.00038  -0.00369  -0.00283   2.28918
   A41        2.16063   0.00087   0.00131   0.00205   0.00308   2.16371
   A42        1.82820  -0.00021  -0.00192   0.00083  -0.00132   1.82689
   A43        1.91004   0.00169   0.00729  -0.00293   0.00450   1.91454
   A44        2.23949  -0.00124  -0.00494  -0.00104  -0.00593   2.23356
   A45        2.13365  -0.00045  -0.00225   0.00404   0.00133   2.13499
   A46        1.91359  -0.00035  -0.00256   0.00280  -0.00009   1.91350
   A47        2.18181  -0.00001   0.00001   0.00003   0.00005   2.18186
   A48        2.18736   0.00037   0.00289  -0.00319   0.00002   2.18738
   A49        1.90330   0.00146   0.00782  -0.00437   0.00387   1.90718
   A50        2.16967  -0.00098  -0.00479   0.00090  -0.00401   2.16566
   A51        2.21000  -0.00047  -0.00266   0.00296  -0.00002   2.20997
   A52        1.86960  -0.00259  -0.01072   0.00424  -0.00711   1.86249
   A53        2.12006  -0.00210  -0.00127  -0.01493  -0.01460   2.10546
   A54        2.28792   0.00464   0.01132   0.00788   0.01808   2.30599
   A55        1.94685  -0.00126  -0.00261  -0.00188  -0.00486   1.94199
   A56        2.09226   0.00051   0.00614  -0.00049   0.00515   2.09741
   A57        2.19769   0.00133   0.00874   0.00545   0.01310   2.21079
   A58        1.88209   0.00011   0.00036   0.00056   0.00093   1.88302
   A59        1.87507   0.00006   0.00015  -0.00007   0.00009   1.87516
   A60        1.94687  -0.00023  -0.00088  -0.00160  -0.00226   1.94461
   A61        1.88091   0.00001   0.00027   0.00020   0.00039   1.88130
   A62        1.94398   0.00000  -0.00015   0.00090   0.00065   1.94463
   A63        1.93198   0.00005   0.00030   0.00004   0.00028   1.93226
   A64        1.91215   0.00018   0.00237   0.00069   0.00313   1.91528
   A65        1.91059   0.00027  -0.00123   0.00189   0.00049   1.91108
   A66        1.94904  -0.00087  -0.00360  -0.00407  -0.00750   1.94154
   A67        1.87530  -0.00018   0.00018  -0.00138  -0.00110   1.87421
   A68        1.90435   0.00044   0.00305   0.00178   0.00472   1.90907
   A69        1.91092   0.00017  -0.00061   0.00119   0.00051   1.91142
   A70        1.92709  -0.00047  -0.00589  -0.00129  -0.00715   1.91994
   A71        1.90259  -0.00027   0.00047  -0.00091  -0.00045   1.90214
   A72        1.99295   0.00058   0.00547   0.00082   0.00650   1.99945
   A73        1.85574   0.00013  -0.00046   0.00149   0.00092   1.85666
   A74        1.91573  -0.00003  -0.00222  -0.00217  -0.00428   1.91146
   A75        1.86364   0.00005   0.00259   0.00225   0.00453   1.86817
   A76        2.11113   0.00295   0.01486   0.00670   0.02142   2.13254
   A77        2.07016  -0.00049  -0.00395  -0.00318  -0.00707   2.06309
   A78        2.10168  -0.00245  -0.01063  -0.00400  -0.01456   2.08712
   A79        2.11262  -0.00010   0.00048  -0.00254  -0.00188   2.11074
   A80        2.11097   0.00039   0.00144   0.00307   0.00413   2.11510
   A81        2.05785  -0.00023  -0.00075  -0.00066  -0.00142   2.05643
   A82        1.71635   0.00266   0.01699   0.00117   0.01853   1.73488
   A83        1.62894   0.00119   0.00899   0.01593   0.02514   1.65408
   A84        2.43708  -0.00563  -0.02457  -0.02667  -0.04833   2.38875
   A85        2.56699  -0.00487  -0.02574  -0.03219  -0.05523   2.51176
   A86        1.75920   0.00155   0.00288   0.01255   0.01373   1.77293
   A87        1.56234   0.00070   0.00032   0.00644   0.00694   1.56928
   A88        3.12298  -0.00132  -0.03722  -0.00377  -0.04140   3.08158
   A89        3.16205   0.00468   0.04091  -0.00350   0.03695   3.19900
    D1       -1.04096   0.00000  -0.00115  -0.00050  -0.00154  -1.04250
    D2        1.06574   0.00010   0.00192   0.00191   0.00380   1.06955
    D3        3.10168   0.00007   0.00067   0.00322   0.00360   3.10528
    D4       -3.12571  -0.00007  -0.00190  -0.00100  -0.00278  -3.12849
    D5       -1.01900   0.00003   0.00117   0.00141   0.00256  -1.01644
    D6        1.01693   0.00000  -0.00008   0.00272   0.00237   1.01930
    D7        1.07628  -0.00011  -0.00263  -0.00031  -0.00309   1.07320
    D8       -3.10020  -0.00002   0.00044   0.00210   0.00226  -3.09794
    D9       -1.06426  -0.00004  -0.00081   0.00341   0.00206  -1.06221
   D10        1.81705   0.00033   0.01251   0.00726   0.01920   1.83625
   D11       -1.24089   0.00059   0.01540   0.00180   0.01706  -1.22383
   D12       -0.30043   0.00016   0.00891   0.00477   0.01325  -0.28718
   D13        2.92482   0.00042   0.01181  -0.00069   0.01111   2.93593
   D14       -2.32884  -0.00005   0.00807   0.00408   0.01187  -2.31697
   D15        0.89640   0.00020   0.01097  -0.00137   0.00974   0.90614
   D16       -3.05805   0.00033  -0.00071  -0.00017  -0.00111  -3.05916
   D17        0.09093  -0.00002   0.00181  -0.00448  -0.00216   0.08877
   D18        0.01099   0.00006  -0.00332   0.00419   0.00034   0.01133
   D19       -3.12321  -0.00030  -0.00080  -0.00011  -0.00072  -3.12393
   D20        3.06406  -0.00002   0.00102   0.00011   0.00127   3.06533
   D21       -0.08075  -0.00010  -0.00066   0.00220   0.00143  -0.07932
   D22       -0.01333   0.00005   0.00277  -0.00425  -0.00101  -0.01434
   D23        3.12504  -0.00003   0.00109  -0.00216  -0.00085   3.12420
   D24       -0.00488  -0.00013   0.00283  -0.00275   0.00047  -0.00441
   D25        2.94543  -0.00064   0.00616   0.00453   0.01092   2.95635
   D26        3.12988   0.00019   0.00048   0.00123   0.00143   3.13130
   D27       -0.20300  -0.00031   0.00381   0.00851   0.01188  -0.19113
   D28        0.01082  -0.00012  -0.00099   0.00263   0.00139   0.01221
   D29       -3.12842  -0.00026  -0.00323  -0.00115  -0.00425  -3.13267
   D30       -3.12754  -0.00004   0.00069   0.00052   0.00123  -3.12631
   D31        0.01640  -0.00017  -0.00154  -0.00325  -0.00441   0.01199
   D32       -0.00366   0.00016  -0.00110   0.00005  -0.00113  -0.00478
   D33       -2.93453  -0.00095  -0.00924  -0.01561  -0.02317  -2.95769
   D34        3.13553   0.00030   0.00119   0.00392   0.00464   3.14017
   D35        0.20466  -0.00081  -0.00696  -0.01175  -0.01740   0.18727
   D36       -2.82703  -0.00165  -0.00861  -0.00947  -0.01653  -2.84356
   D37        0.85331   0.00217   0.00960   0.01853   0.02593   0.87924
   D38       -0.77291   0.00037   0.00129  -0.00697  -0.00563  -0.77854
   D39        0.07588  -0.00171  -0.00378   0.00556   0.00195   0.07783
   D40       -2.52696   0.00210   0.01442   0.03356   0.04441  -2.48255
   D41        2.13000   0.00031   0.00611   0.00806   0.01285   2.14285
   D42       -1.06458  -0.00003   0.00014   0.00059   0.00073  -1.06385
   D43        3.10521   0.00015   0.00162   0.00053   0.00212   3.10733
   D44        1.07502   0.00001   0.00068   0.00043   0.00115   1.07617
   D45        1.05220  -0.00011  -0.00096   0.00101  -0.00009   1.05211
   D46       -1.06119   0.00007   0.00052   0.00095   0.00130  -1.05989
   D47       -3.09137  -0.00007  -0.00042   0.00086   0.00032  -3.09105
   D48        3.13445  -0.00006  -0.00031   0.00097   0.00056   3.13501
   D49        1.02106   0.00013   0.00118   0.00090   0.00195   1.02301
   D50       -1.00912  -0.00001   0.00023   0.00081   0.00097  -1.00816
   D51       -1.36729   0.00036   0.00328   0.01155   0.01362  -1.35367
   D52        1.68919   0.00008  -0.00110  -0.00329  -0.00403   1.68516
   D53        0.74885   0.00005   0.00165   0.01055   0.01112   0.75996
   D54       -2.47786  -0.00023  -0.00272  -0.00429  -0.00653  -2.48440
   D55        2.77864   0.00032   0.00312   0.01173   0.01362   2.79226
   D56       -0.44807   0.00004  -0.00126  -0.00311  -0.00403  -0.45210
   D57        3.06036  -0.00086  -0.02310   0.03597   0.00943   3.06979
   D58       -0.07943   0.00001   0.00169  -0.00996  -0.00731  -0.08675
   D59       -0.00811  -0.00066  -0.01944   0.04863   0.02437   0.01626
   D60        3.13528   0.00020   0.00535   0.00269   0.00762  -3.14028
   D61       -3.07172   0.00058   0.01324  -0.01216   0.00222  -3.06950
   D62        0.10019   0.00013   0.00233   0.00056   0.00277   0.10296
   D63        0.00380   0.00033   0.00990  -0.02390  -0.01163  -0.00783
   D64       -3.10747  -0.00013  -0.00101  -0.01117  -0.01108  -3.11855
   D65        0.00960   0.00075   0.02223  -0.05638  -0.02854  -0.01894
   D66       -3.03026   0.00092   0.02772  -0.03172  -0.00148  -3.03173
   D67       -3.13367  -0.00006  -0.00074  -0.01377  -0.01292   3.13660
   D68        0.10966   0.00012   0.00475   0.01089   0.01414   0.12380
   D69        0.00208   0.00013   0.00367  -0.01058  -0.00586  -0.00378
   D70       -3.11860  -0.00054  -0.01176   0.01404   0.00082  -3.11778
   D71        3.11323   0.00058   0.01455  -0.02328  -0.00641   3.10682
   D72       -0.00744  -0.00009  -0.00088   0.00134   0.00027  -0.00718
   D73       -0.00705  -0.00052  -0.01564   0.04044   0.02074   0.01368
   D74        3.01936  -0.00134  -0.02306   0.01064  -0.01364   3.00571
   D75        3.11301   0.00016   0.00020   0.01508   0.01378   3.12680
   D76       -0.14376  -0.00066  -0.00722  -0.01472  -0.02060  -0.16436
   D77        1.59182  -0.00344  -0.02854  -0.03422  -0.05904   1.53278
   D78       -2.77954  -0.00002   0.00044  -0.02350  -0.02071  -2.80025
   D79       -0.92636   0.00077  -0.01098  -0.01088  -0.02081  -0.94718
   D80       -1.42064  -0.00259  -0.01990  -0.00212  -0.02155  -1.44218
   D81        0.49119   0.00083   0.00908   0.00859   0.01678   0.50797
   D82        2.34437   0.00163  -0.00234   0.02122   0.01668   2.36105
   D83       -2.35743   0.00323   0.01821   0.01220   0.02867  -2.32876
   D84        1.98968  -0.00078  -0.01384   0.00424  -0.00975   1.97993
   D85        0.08093  -0.00230  -0.00593  -0.01316  -0.01740   0.06353
   D86        1.13482   0.00137  -0.02468   0.00133  -0.02409   1.11073
   D87       -0.80126  -0.00264  -0.05673  -0.00664  -0.06251  -0.86377
   D88       -2.71001  -0.00416  -0.04882  -0.02403  -0.07016  -2.78017
   D89        3.12350  -0.00002  -0.00021  -0.00262  -0.00259   3.12091
   D90        1.07125  -0.00007  -0.00109  -0.00246  -0.00338   1.06787
   D91       -1.04782   0.00010   0.00289  -0.00258   0.00055  -1.04727
   D92       -1.05574  -0.00003  -0.00047  -0.00238  -0.00251  -1.05825
   D93       -3.10799  -0.00008  -0.00135  -0.00222  -0.00330  -3.11129
   D94        1.05612   0.00008   0.00264  -0.00234   0.00063   1.05675
   D95        1.03661   0.00002  -0.00002  -0.00151  -0.00140   1.03521
   D96       -1.01564  -0.00003  -0.00090  -0.00135  -0.00219  -1.01783
   D97       -3.13471   0.00014   0.00308  -0.00146   0.00174  -3.13297
   D98        1.07209  -0.00016  -0.00898   0.02930   0.01733   1.08942
   D99       -0.96040   0.00010  -0.00533   0.02877   0.02054  -0.93986
   D100      -3.04266  -0.00014  -0.01249   0.02602   0.01083  -3.03183
   D101      -3.09470  -0.00019  -0.00626   0.02874   0.01957  -3.07513
   D102       1.15599   0.00007  -0.00261   0.02820   0.02278   1.17877
   D103      -0.92627  -0.00017  -0.00977   0.02545   0.01307  -0.91320
   D104      -1.04680  -0.00006  -0.00463   0.02879   0.02128  -1.02552
   D105      -3.07929   0.00021  -0.00099   0.02825   0.02449  -3.05480
   D106       1.12163  -0.00003  -0.00814   0.02550   0.01478   1.13641
   D107       0.64616  -0.00003   0.00719  -0.00195   0.00537   0.65152
   D108      -2.51793   0.00046   0.01965  -0.02636  -0.00389  -2.52182
   D109       2.82065  -0.00025   0.00170  -0.00476  -0.00268   2.81797
   D110      -0.34344   0.00025   0.01416  -0.02917  -0.01193  -0.35537
   D111      -1.45796  -0.00008   0.00144  -0.00288  -0.00132  -1.45928
   D112       1.66115   0.00041   0.01390  -0.02730  -0.01057   1.65057
   D113      -0.01656  -0.00018  -0.00079   0.00938   0.00614  -0.01042
   D114       2.01185   0.00094  -0.01022   0.00667  -0.00384   2.00801
   D115      -1.67718  -0.00316  -0.03305  -0.02148  -0.05209  -1.72926
   D116      -3.11987   0.00074   0.01718   0.03682   0.04935  -3.07052
   D117      -1.09146   0.00187   0.00775   0.03411   0.03937  -1.05209
   D118       1.50270  -0.00224  -0.01508   0.00596  -0.00888   1.49382
   D119      -3.05701  -0.00090  -0.01890   0.01242  -0.00791  -3.06492
   D120       0.01978   0.00008   0.00121   0.00994   0.00997   0.02975
   D121       0.06221  -0.00034  -0.00608  -0.01171  -0.01643   0.04578
   D122       3.13901   0.00064   0.01403  -0.01419   0.00144   3.14045
         Item               Value     Threshold  Converged?
 Maximum Force            0.016680     0.000450     NO 
 RMS     Force            0.001883     0.000300     NO 
 Maximum Displacement     0.335396     0.001800     NO 
 RMS     Displacement     0.067387     0.001200     NO 
 Predicted change in Energy=-3.984568D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.016788    3.139935    0.283739
      3          6           0       -2.716027    2.551523   -0.182054
      4          6           0       -2.364963    1.291210   -0.639373
      5          7           0       -1.507558    3.262818   -0.133164
      6          6           0       -0.484833    2.454621   -0.525555
      7          7           0       -0.968716    1.237819   -0.848196
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.606724    1.078884    1.718532
     10          6           0        3.691104    0.788157    0.561359
     11          6           0        2.462240    0.150452    0.508761
     12          7           0        3.906197    1.252750   -0.743624
     13          6           0        2.852935    0.895599   -1.537647
     14          7           0        1.953792    0.207849   -0.802385
     15          1           0       -3.937160    2.344117    2.335113
     16          1           0       -5.028583    3.725793    2.127415
     17          1           0       -3.281533    3.990234    2.187516
     18          1           0       -4.834530    2.489636   -0.044160
     19          1           0       -4.181581    4.114683   -0.195506
     20          1           0       -3.008012    0.447752   -0.830701
     21          1           0       -1.414129    4.232650    0.149342
     22          1           0        0.547801    2.759340   -0.568623
     23          1           0        4.069054    3.205691    1.965300
     24          1           0        3.116151    2.095674    2.980083
     25          1           0        4.799084    2.462690    3.397484
     26          1           0        4.668934    0.191477    2.358523
     27          1           0        5.624406    1.271242    1.354821
     28          1           0        1.935862   -0.342723    1.310222
     29          1           0        4.732801    1.752542   -1.054929
     30          1           0        2.787968    1.116947   -2.591359
     31          8           0       -1.175009   -1.106210   -2.740774
     32          1           0       -1.485392   -2.032423   -2.762084
     33          1           0       -1.331034   -0.660300   -3.596257
     34          6           0       -2.877938   -3.551925    2.497945
     35          1           0       -2.953799   -4.629565    2.687834
     36          1           0       -2.385583   -3.090781    3.363933
     37          1           0       -3.897963   -3.155666    2.442508
     38          6           0       -2.108617   -3.262743    1.192439
     39          1           0       -2.067368   -2.178559    1.018402
     40          1           0       -2.644350   -3.711512    0.343750
     41          6           0       -0.669229   -3.828394    1.252737
     42          1           0       -0.699071   -4.919924    1.358361
     43          1           0       -0.170058   -3.442462    2.155736
     44          6           0        0.204822   -3.457112    0.068212
     45          8           0        0.141912   -2.301257   -0.494683
     46          7           0        1.095331   -4.363861   -0.374093
     47          1           0        1.745959   -4.135956   -1.120022
     48          1           0        1.166367   -5.281572    0.052204
     49         30           0        0.076648   -0.460537   -1.216955
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553598   0.000000
     3  C    2.534226   1.501722   0.000000
     4  C    3.610037   2.645457   1.385920   0.000000
     5  N    3.220565   2.546595   1.403114   2.208762   0.000000
     6  C    4.365961   3.687725   2.259560   2.213904   1.361293
     7  N    4.584006   3.766970   2.285314   1.412786   2.214101
     8  C    8.270345   8.485316   7.363972   7.293738   6.308864
     9  C    8.951394   8.981733   7.707372   7.362691   6.751502
    10  C    8.250037   8.063468   6.686811   6.194414   5.799344
    11  C    7.367101   7.139009   5.749506   5.091309   5.085094
    12  N    8.621321   8.209180   6.771708   6.272145   5.807046
    13  C    8.059796   7.453025   5.965991   5.309413   5.156568
    14  N    7.260611   6.739779   5.261638   4.455546   4.664937
    15  H    1.096234   2.201772   2.805408   3.525334   3.583206
    16  H    1.094917   2.183140   3.472819   4.547217   4.209773
    17  H    1.097536   2.210876   2.829231   4.014490   3.010262
    18  H    2.183899   1.095038   2.123888   2.808783   3.416793
    19  H    2.181367   1.098620   2.142778   3.386608   2.807127
    20  H    4.044375   3.083416   2.220777   1.077747   3.265351
    21  H    3.268565   2.825937   2.151964   3.190333   1.014452
    22  H    5.224305   4.659061   3.293205   3.262607   2.160466
    23  H    8.132920   8.259104   7.146775   7.200426   5.958642
    24  H    7.370484   7.696725   6.649903   6.617419   5.695017
    25  H    9.038724   9.374095   8.324535   8.306151   7.271823
    26  H    9.285643   9.404249   8.158554   7.724798   7.334214
    27  H    9.909511   9.878859   8.576942   8.234514   7.552839
    28  H    7.040492   6.972562   5.678347   4.996775   5.190417
    29  H    9.384939   8.959475   7.542236   7.124870   6.486344
    30  H    8.440940   7.659202   6.177112   5.513013   5.394351
    31  O    6.977666   5.937436   4.722372   3.402867   5.098885
    32  H    7.498100   6.514468   5.402183   4.040555   5.911962
    33  H    7.254090   6.058831   4.887821   3.690605   5.235936
    34  C    6.993308   7.140075   6.667885   5.793260   7.432455
    35  H    8.060328   8.202118   7.736978   6.817082   8.505254
    36  H    6.790571   7.139345   6.672242   5.935380   7.305398
    37  H    6.494653   6.656500   6.391972   5.623414   7.317449
    38  C    6.884071   6.742487   6.005320   4.915256   6.685914
    39  H    5.893464   5.711948   4.922960   3.856952   5.589998
    40  H    7.313098   6.987812   6.285477   5.106057   7.082445
    41  C    7.922499   7.791195   6.852106   5.715412   7.273843
    42  H    8.900793   8.781992   7.890723   6.733819   8.356767
    43  H    7.798745   7.850455   6.919182   5.919281   7.210322
    44  C    8.189306   7.835143   6.685633   5.445277   6.937597
    45  O    7.384241   6.892553   5.640481   4.383055   5.814669
    46  N    9.502597   9.103486   7.898473   6.635046   8.062215
    47  H    9.890900   9.387139   8.093916   6.825308   8.142549
    48  H   10.210999   9.891435   8.745584   7.493333   8.954933
    49  Zn   6.371652   5.654352   4.235866   3.060014   4.188995
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348647   0.000000
     8  C    5.540659   6.208982   0.000000
     9  C    5.731713   6.139942   1.554810   0.000000
    10  C    4.625682   4.889065   2.535838   1.503972   0.000000
    11  C    3.881269   3.846448   3.392151   2.631414   1.385474
    12  N    4.557762   4.876058   3.470772   2.565770   1.401818
    13  C    3.820415   3.898393   4.509675   3.702981   2.262719
    14  N    3.327388   3.099031   4.506334   3.761884   2.283596
    15  H    4.484885   4.490992   8.052616   8.659038   7.984837
    16  H    5.412929   5.614873   9.263411  10.000623   9.333551
    17  H    4.188125   4.705365   7.596506   8.421431   7.843171
    18  H    4.376395   4.142226   9.320926   9.707450   8.714821
    19  H    4.065795   4.361749   8.929407   9.492836   8.580081
    20  H    3.238375   2.187062   8.099097   8.054881   6.850683
    21  H    2.116710   3.187865   6.336423   6.975620   6.172333
    22  H    1.077516   2.166336   4.768063   4.952763   3.878501
    23  H    5.244650   6.096508   1.096932   2.207554   2.821058
    24  H    5.038396   5.663725   1.096470   2.201632   2.808985
    25  H    6.581039   7.265922   1.095060   2.184217   3.474951
    26  H    6.324638   6.569702   2.177850   1.095879   2.131191
    27  H    6.500692   6.951522   2.186062   1.097708   2.144904
    28  H    4.129767   3.948855   3.636010   3.053062   2.218233
    29  H    5.291206   5.728436   3.709578   2.856886   2.151177
    30  H    4.094892   4.143175   5.448882   4.678085   3.295966
    31  O    4.250066   3.019749   8.221753   7.621580   6.178330
    32  H    5.112411   3.824187   8.851301   8.177409   6.767352
    33  H    4.455110   3.359460   8.732164   8.156514   6.678748
    34  C    7.137724   6.146823   9.108040   8.835838   8.107957
    35  H    8.161333   7.132339   9.888364   9.522996   8.833365
    36  H    7.035088   6.203735   8.472329   8.305770   7.734772
    37  H    7.206538   6.221892   9.684866   9.528130   8.757077
    38  C    6.186795   5.071354   8.448328   8.013882   7.102451
    39  H    5.133672   4.045104   7.778933   7.459533   6.493866
    40  H    6.590934   5.359512   9.303531   8.798636   7.773824
    41  C    6.532427   5.492734   7.872416   7.220389   6.387726
    42  H    7.614392   6.546710   8.748552   8.016663   7.245070
    43  H    6.485676   5.618407   7.164386   6.591765   5.945481
    44  C    5.981369   4.925381   7.381393   6.532653   5.515403
    45  O    4.797097   3.726060   6.794369   6.021480   4.822496
    46  N    7.000826   5.988646   7.871521   6.806793   5.844347
    47  H    6.983232   6.026674   7.772860   6.590593   5.554954
    48  H    7.931516   6.918942   8.500827   7.420788   6.593568
    49  Zn   3.048187   2.028098   6.174276   5.613242   4.217337
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206477   0.000000
    13  C    2.212616   1.366525   0.000000
    14  N    1.407451   2.215211   1.349840   0.000000
    15  H    7.007143   8.496350   7.949960   7.007914   0.000000
    16  H    8.456686   9.705108   9.141171   8.349445   1.772956
    17  H    7.110068   8.230970   7.815708   7.117202   1.778013
    18  H    7.682471   8.855476   7.991782   7.201581   2.547035
    19  H    7.768622   8.596700   7.851641   7.298936   3.098174
    20  H    5.639699   6.961458   5.920391   4.967681   3.805508
    21  H    5.640901   6.163041   5.673595   5.333639   3.835340
    22  H    3.410591   3.685005   3.118682   2.922595   5.359008
    23  H    3.746711   3.343467   4.368765   4.595811   8.060926
    24  H    3.212308   3.898806   4.681810   4.384294   7.087094
    25  H    4.376300   4.405676   5.531617   5.551477   8.801400
    26  H    2.879722   3.366212   4.355890   4.166966   8.871261
    27  H    3.459954   2.712205   4.023497   4.388366   9.671379
    28  H    1.078255   3.262826   3.238027   2.183245   6.539259
    29  H    3.188615   1.014878   2.121619   3.189475   9.327946
    30  H    3.263580   2.164025   1.078668   2.173186   8.426352
    31  O    5.036692   5.947433   4.656081   3.908132   6.730444
    32  H    5.571999   6.628407   5.375280   4.548321   7.151691
    33  H    5.647780   6.263056   4.915719   4.398805   7.141398
    34  C    6.795730   8.922845   8.301166   6.955120   5.992643
    35  H    7.545224   9.666234   9.060921   7.724419   7.051500
    36  H    6.492995   8.678986   8.207240   6.860710   5.744909
    37  H    7.424418   9.512649   8.822075   7.489032   5.500971
    38  C    5.745437   7.766338   7.025822   5.703289   6.007175
    39  H    5.118728   7.110704   6.339812   5.017962   5.067983
    40  H    6.404628   8.290715   7.415205   6.149628   6.504424
    41  C    5.117696   7.123061   6.519815   5.234025   7.067588
    42  H    6.035265   7.983028   7.404317   6.164459   8.012837
    43  H    4.748742   6.860551   6.449677   5.156160   6.907078
    44  C    4.278381   6.045003   5.342039   4.153164   7.479914
    45  O    3.521605   5.182932   4.319410   3.110177   6.798975
    46  N    4.798634   6.291569   5.666123   4.671287   8.812646
    47  H    4.641043   5.817770   5.168786   4.360358   9.285857
    48  H    5.603089   7.130033   6.597694   5.611069   9.455622
    49  Zn   3.007067   4.221948   3.106399   2.035259   6.049291
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767972   0.000000
    18  H    2.506288   3.105474   0.000000
    19  H    2.502921   2.550367   1.757847   0.000000
    20  H    4.855791   4.661933   2.850282   3.902194   0.000000
    21  H    4.151380   2.774908   3.843785   2.791349   4.222131
    22  H    6.268869   4.875982   5.414545   4.933886   4.249227
    23  H    9.113934   7.395675   9.155570   8.577199   8.093745
    24  H    8.349912   6.719217   8.515549   8.210826   7.398857
    25  H    9.989572   8.312267  10.229963   9.812798   9.104299
    26  H   10.324081   8.813043  10.068279  10.012304   8.316990
    27  H   10.959375   9.348906  10.622193  10.326958   8.942778
    28  H    8.107042   6.838521   7.462896   7.717435   5.445208
    29  H   10.454935   8.930300   9.648771   9.261994   7.853212
    30  H    9.495861   8.242103   8.153218   7.956202   6.094351
    31  O    7.867500   7.395893   5.796028   6.540305   3.069704
    32  H    8.343768   7.999816   6.249229   7.186353   3.492833
    33  H    8.103709   7.673587   5.900337   6.518526   3.418821
    34  C    7.597877   7.559326   6.840395   8.229887   5.205210
    35  H    8.627329   8.640524   7.853914   9.288863   6.177554
    36  H    7.414857   7.233772   6.982370   8.234921   5.523005
    37  H    6.980835   7.176970   6.239400   7.739350   4.948791
    38  C    7.631514   7.414282   6.484569   7.787810   4.320854
    39  H    6.697767   6.394922   5.529762   6.748953   3.346864
    40  H    8.011213   7.944958   6.587989   7.993948   4.337173
    41  C    8.765544   8.296317   7.677836   8.804913   5.300570
    42  H    9.699718   9.313835   8.600620   9.806452   6.239803
    43  H    8.659673   8.057745   7.860447   8.873054   5.666264
    44  C    9.122663   8.491707   7.795608   8.754551   5.135982
    45  O    8.362700   7.648334   6.922470   7.742505   4.194279
    46  N   10.449994   9.772905   9.068767   9.988163   6.340152
    47  H   10.874160  10.111896   9.399935  10.201152   6.610168
    48  H   11.127288  10.502845   9.818947  10.814412   7.143536
    49  Zn   7.400916   6.532776   5.847960   6.333128   3.238720
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556421   0.000000
    23  H    5.866656   4.361103   0.000000
    24  H    5.753539   4.430597   1.780434   0.000000
    25  H    7.230989   5.821633   1.770917   1.772339   0.000000
    26  H    7.629890   5.669730   3.098381   2.534450   2.500957
    27  H    7.730724   5.629031   2.556149   3.100405   2.504631
    28  H    5.788275   3.883242   4.191763   3.182342   4.519408
    29  H    6.736910   4.331785   3.416722   4.360347   4.509178
    30  H    5.905647   3.436169   5.173700   5.666267   6.459245
    31  O    6.075638   4.756974   8.260740   7.835453   9.279281
    32  H    6.908880   5.648552   8.979859   8.437290   9.881344
    33  H    6.162578   4.938677   8.662434   8.403636   9.810394
    34  C    8.261856   7.808431   9.706172   8.249662   9.793948
    35  H    9.346303   8.801229  10.546741   9.064135  10.531423
    36  H    8.056672   7.635029   9.124915   7.570716   9.080837
    37  H    8.124977   7.988682  10.206270   8.778574  10.397910
    38  C    7.599426   6.813471   8.977838   7.694576   9.239001
    39  H    6.502737   5.808667   8.218421   6.999010   8.622609
    40  H    8.041203   7.272839   9.774810   8.594011  10.141536
    41  C    8.170238   6.942388   8.511018   7.239296   8.606981
    42  H    9.259732   8.014927   9.440816   8.148897   9.428188
    43  H    8.029986   6.811740   7.886969   6.492278   7.816977
    44  C    7.858755   6.258393   7.932476   6.912906   8.199717
    45  O    6.747441   5.077387   7.197252   6.344533   7.715789
    46  N    8.970584   7.146861   8.462500   7.553794   8.633908
    47  H    9.034988   7.020308   8.295526   7.584293   8.559881
    48  H    9.858438   8.088530   9.171650   8.172997   9.184831
    49  Zn   5.110302   3.318121   6.285482   5.778228   7.220783
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756769   0.000000
    28  H    2.975565   4.026441   0.000000
    29  H    3.754019   2.614097   4.219827   0.000000
    30  H    5.375487   4.862255   4.251947   2.558705   0.000000
    31  O    7.863746   8.286026   5.164397   6.776191   4.546421
    32  H    8.309156   8.855074   5.580658   7.477049   5.311241
    33  H    8.496149   8.753410   5.903135   7.003589   4.597239
    34  C    8.425424   9.841723   5.906127   9.933963   8.933189
    35  H    9.025351  10.496764   6.647076  10.668805   9.688146
    36  H    7.845399   9.339363   5.517649   9.677578   8.940700
    37  H    9.197943  10.557277   6.574819  10.526760   9.396633
    38  C    7.695881   8.965659   4.989810   8.775463   7.581251
    39  H    7.265726   8.436688   4.413764   8.123704   6.889487
    40  H    8.530929   9.706824   5.767248   9.286256   7.838301
    41  C    6.773338   8.101022   4.351977   8.102722   7.154417
    42  H    7.479454   8.849685   5.281663   8.935939   8.012711
    43  H    6.054955   7.512409   3.841637   7.831632   7.216165
    44  C    6.203711   7.306476   3.773395   6.993178   5.887952
    45  O    5.903257   6.800085   3.211198   6.150075   4.804350
    46  N    6.402260   7.433441   4.439927   7.148784   6.149841
    47  H    6.274610   7.099647   4.508964   6.603020   5.553702
    48  H    6.895023   8.031830   5.154314   7.963916   7.110489
    49  Zn   5.856471   6.355369   3.139614   5.157881   3.424719
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977068   0.000000
    33  H    0.977257   1.613193   0.000000
    34  C    6.027078   5.649422   6.920527   0.000000
    35  H    6.711774   6.213129   7.607774   1.096869   0.000000
    36  H    6.532340   6.281605   7.447386   1.097726   1.774214
    37  H    6.203319   5.845507   7.020161   1.095694   1.767486
    38  C    4.581749   4.188120   5.505357   1.542668   2.195163
    39  H    4.009693   3.827809   4.913489   2.175363   3.095189
    40  H    4.296609   3.716010   5.153479   2.172691   2.536397
    41  C    4.859447   4.473300   5.829884   2.550563   2.814363
    42  H    5.619060   5.092546   6.564450   2.813811   2.633554
    43  H    5.517590   5.282354   6.494129   2.731611   3.072711
    44  C    3.914215   3.591258   4.858945   3.926321   4.267781
    45  O    2.864845   2.803835   3.805531   4.431646   5.013269
    46  N    4.622544   4.218795   5.475943   4.969377   5.083449
    47  H    4.509794   4.190804   5.261160   5.900102   6.068867
    48  H    5.542239   5.050644   6.395657   5.032865   4.934312
    49  Zn   2.074986   2.701522   2.771742   5.664515   6.466203
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772153   0.000000
    38  C    2.195830   2.185382   0.000000
    39  H    2.536716   2.516723   1.098838   0.000000
    40  H    3.094152   2.507049   1.099398   1.771442   0.000000
    41  C    2.819059   3.506115   1.547719   2.175238   2.177388
    42  H    3.195686   3.810628   2.181880   3.082676   2.504756
    43  H    2.547935   3.749902   2.172153   2.547698   3.078603
    44  C    4.207871   4.749842   2.579470   2.774961   2.873747
    45  O    4.679797   5.067316   2.972494   2.680559   3.233426
    46  N    5.264061   5.858836   3.732528   4.088674   3.863427
    47  H    6.186105   6.745847   4.579054   4.790170   4.647321
    48  H    5.327614   5.990031   4.012646   4.584678   4.131785
    49  Zn   5.827976   6.037625   4.293358   3.541924   4.517573
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097035   0.000000
    43  H    1.101600   1.760271   0.000000
    44  C    1.518194   2.149727   2.120968   0.000000
    45  O    2.458368   3.316390   2.902481   1.287172   0.000000
    46  N    2.459059   2.555481   2.974932   1.345672   2.275497
    47  H    3.399664   3.568636   3.857803   2.061027   2.515976
    48  H    2.631049   2.305796   3.097290   2.062396   3.198574
    49  Zn   4.242425   5.207698   4.508634   3.263058   1.978430
                   46         47         48         49
    46  N    0.000000
    47  H    1.015711   0.000000
    48  H    1.014381   1.738527   0.000000
    49  Zn   4.121173   4.037907   5.103002   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.240269   -3.213603    1.796298
      2          6           0        4.178555   -3.035343    0.254195
      3          6           0        2.854211   -2.490879   -0.198399
      4          6           0        2.454613   -1.240562   -0.643151
      5          7           0        1.672682   -3.245949   -0.147535
      6          6           0        0.618709   -2.472338   -0.526728
      7          7           0        1.055975   -1.236252   -0.842539
      8          6           0       -3.960318   -2.496163    2.592703
      9          6           0       -4.504164   -1.300197    1.761238
     10          6           0       -3.607494   -0.967261    0.600606
     11          6           0       -2.402941   -0.284960    0.545303
     12          7           0       -3.814378   -1.429008   -0.706713
     13          6           0       -2.780124   -1.027571   -1.504559
     14          7           0       -1.901581   -0.313471   -0.769514
     15          1           0        4.083932   -2.259212    2.312464
     16          1           0        5.223311   -3.598659    2.086479
     17          1           0        3.487440   -3.926828    2.155665
     18          1           0        4.969957   -2.353204   -0.073645
     19          1           0        4.375353   -3.999638   -0.234038
     20          1           0        3.065356   -0.372822   -0.831726
     21          1           0        1.616381   -4.220741    0.127644
     22          1           0       -0.402464   -2.814000   -0.565632
     23          1           0       -3.888087   -3.407967    1.987181
     24          1           0       -2.969250   -2.272153    3.004831
     25          1           0       -4.634922   -2.703328    3.430049
     26          1           0       -4.594200   -0.420731    2.408835
     27          1           0       -5.516627   -1.526494    1.402529
     28          1           0       -1.889409    0.220640    1.347355
     29          1           0       -4.624393   -1.956003   -1.016757
     30          1           0       -2.714267   -1.238063   -2.560438
     31          8           0        1.164404    1.128638   -2.717219
     32          1           0        1.440851    2.065649   -2.732969
     33          1           0        1.330734    0.695476   -3.577298
     34          6           0        2.812753    3.593007    2.530209
     35          1           0        2.850769    4.671153    2.728391
     36          1           0        2.343280    3.107446    3.395557
     37          1           0        3.846079    3.234498    2.464975
     38          6           0        2.045656    3.286430    1.227366
     39          1           0        2.042573    2.202876    1.044758
     40          1           0        2.559042    3.761063    0.378936
     41          6           0        0.587144    3.798949    1.301541
     42          1           0        0.578101    4.889972    1.415873
     43          1           0        0.108381    3.388007    2.204556
     44          6           0       -0.280822    3.405568    0.119678
     45          8           0       -0.179835    2.257253   -0.453022
     46          7           0       -1.206578    4.282859   -0.309472
     47          1           0       -1.853520    4.037394   -1.053033
     48          1           0       -1.307971    5.193980    0.124746
     49         30           0       -0.052737    0.425895   -1.190692
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1935587      0.1797388      0.1235665
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1936.9143190457 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12450 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.80D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999921   -0.004348   -0.005543   -0.010444 Ang=  -1.44 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.07805892     A.U. after   11 cycles
            NFock= 11  Conv=0.68D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12450 LenP2D=   47869.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000105704    0.000088530   -0.000082095
      3        6          -0.000498870   -0.000437853   -0.000635145
      4        6           0.001020391    0.002170281   -0.000161366
      5        7           0.000363306    0.000284361    0.000668441
      6        6           0.001292773   -0.000271570   -0.001142075
      7        7          -0.005856403   -0.001551041    0.004510795
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000336674    0.000566891    0.000052555
     10        6          -0.000870774    0.002077706    0.000484968
     11        6           0.000858623   -0.003165932   -0.000545842
     12        7           0.000475562   -0.000351272   -0.000245469
     13        6           0.001500937   -0.002280978    0.000622681
     14        7           0.002190491    0.002455619   -0.003423397
     15        1           0.000001514    0.000084319   -0.000013336
     16        1          -0.000058525    0.000041966    0.000047514
     17        1           0.000030525   -0.000016692    0.000004569
     18        1          -0.000033318   -0.000067871    0.000355046
     19        1          -0.000191036   -0.000131075   -0.000308034
     20        1           0.000111612   -0.000024632    0.000206941
     21        1          -0.000123497   -0.000017161    0.000131371
     22        1          -0.000106765   -0.000160363    0.000131723
     23        1          -0.000036462   -0.000058105   -0.000003481
     24        1           0.000021904   -0.000014613   -0.000039133
     25        1           0.000005598    0.000078191    0.000066517
     26        1          -0.000063802   -0.000021263   -0.000078937
     27        1          -0.000046854    0.000073575    0.000010891
     28        1           0.000123609   -0.000152910   -0.000050658
     29        1          -0.000035518    0.000231803    0.000030673
     30        1           0.000026139   -0.000145699    0.000015704
     31        8           0.006409180   -0.002427465   -0.003616222
     32        1          -0.000156565   -0.000107743    0.000106307
     33        1          -0.002707092    0.001460616    0.001040521
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000016793   -0.000082046   -0.000018942
     36        1           0.000033471    0.000056100   -0.000014394
     37        1          -0.000003396   -0.000096163    0.000029239
     38        6          -0.000054776   -0.000026365   -0.000000681
     39        1          -0.000070291    0.000010313    0.000220767
     40        1           0.000103132    0.000168210   -0.000057344
     41        6           0.000028117    0.000202312   -0.000540058
     42        1           0.000140686   -0.000002892    0.000327125
     43        1          -0.000048169    0.000293834   -0.000144783
     44        6           0.000739817    0.000883451    0.001897158
     45        8          -0.002506581    0.000043785   -0.000290271
     46        7           0.000450581   -0.000586697    0.000243930
     47        1          -0.000354701   -0.000096011   -0.000387370
     48        1          -0.000256854   -0.000208181   -0.000376315
     49       30          -0.001505529    0.001103546    0.000927656
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006409180 RMS     0.001177230

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004314430 RMS     0.000803633
 Search for a local minimum.
 Step number   3 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    1    2    3
 DE= -4.30D-03 DEPred=-3.98D-03 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 2.65D-01 DXNew= 5.0454D-01 7.9624D-01
 Trust test= 1.08D+00 RLast= 2.65D-01 DXMaxT set to 5.05D-01
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00236   0.00425
     Eigenvalues ---    0.00574   0.00737   0.00776   0.01171   0.01322
     Eigenvalues ---    0.01404   0.01423   0.01490   0.01869   0.01880
     Eigenvalues ---    0.01909   0.01917   0.01977   0.02087   0.02129
     Eigenvalues ---    0.02258   0.02294   0.02314   0.02345   0.02412
     Eigenvalues ---    0.02423   0.02433   0.02614   0.03163   0.03608
     Eigenvalues ---    0.03840   0.04090   0.04225   0.04622   0.04776
     Eigenvalues ---    0.05245   0.05321   0.05328   0.05349   0.05357
     Eigenvalues ---    0.05375   0.05446   0.05551   0.05569   0.05621
     Eigenvalues ---    0.07888   0.08012   0.09287   0.09309   0.09656
     Eigenvalues ---    0.09759   0.10728   0.12059   0.12455   0.12803
     Eigenvalues ---    0.12925   0.13058   0.15174   0.15739   0.15879
     Eigenvalues ---    0.15987   0.15994   0.15998   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16010   0.16147   0.19670
     Eigenvalues ---    0.21915   0.21951   0.22278   0.22450   0.22749
     Eigenvalues ---    0.23023   0.23506   0.24096   0.24695   0.24844
     Eigenvalues ---    0.24917   0.27232   0.27355   0.27739   0.28146
     Eigenvalues ---    0.28343   0.30340   0.31864   0.32052   0.33436
     Eigenvalues ---    0.33553   0.33832   0.33858   0.33862   0.33928
     Eigenvalues ---    0.33944   0.33955   0.33966   0.34047   0.34074
     Eigenvalues ---    0.34122   0.34164   0.34173   0.34181   0.34191
     Eigenvalues ---    0.34220   0.36183   0.36269   0.36339   0.36411
     Eigenvalues ---    0.39481   0.40425   0.42749   0.43067   0.44928
     Eigenvalues ---    0.45094   0.45128   0.45169   0.45347   0.45619
     Eigenvalues ---    0.50292   0.50797   0.51374   0.51734   0.53420
     Eigenvalues ---    0.53686   0.56079   0.703531000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.54547225D-03 EMin= 2.29995999D-03
 Quartic linear search produced a step of  0.75253.
 Iteration  1 RMS(Cart)=  0.12991481 RMS(Int)=  0.00286760
 Iteration  2 RMS(Cart)=  0.00598139 RMS(Int)=  0.00084462
 Iteration  3 RMS(Cart)=  0.00002401 RMS(Int)=  0.00084459
 New curvilinear step failed, DQL= 2.92D-05 SP=-8.02D-04.
 ITry= 1 IFail=1 DXMaxC= 5.02D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12128705 RMS(Int)=  0.00253986
 Iteration  2 RMS(Cart)=  0.00527981 RMS(Int)=  0.00076154
 Iteration  3 RMS(Cart)=  0.00001878 RMS(Int)=  0.00076152
 New curvilinear step failed, DQL= 2.50D-05 SP=-6.61D-04.
 ITry= 2 IFail=1 DXMaxC= 4.73D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11272307 RMS(Int)=  0.00223476
 Iteration  2 RMS(Cart)=  0.00462871 RMS(Int)=  0.00068454
 Iteration  3 RMS(Cart)=  0.00001440 RMS(Int)=  0.00068453
 New curvilinear step failed, DQL= 2.19D-05 SP=-5.33D-04.
 ITry= 3 IFail=1 DXMaxC= 4.45D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10424062 RMS(Int)=  0.00195224
 Iteration  2 RMS(Cart)=  0.00402763 RMS(Int)=  0.00061359
 Iteration  3 RMS(Cart)=  0.00001072 RMS(Int)=  0.00061358
 New curvilinear step failed, DQL= 1.99D-05 SP=-3.89D-04.
 ITry= 4 IFail=1 DXMaxC= 4.16D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09586339 RMS(Int)=  0.00169234
 Iteration  2 RMS(Cart)=  0.00347641 RMS(Int)=  0.00054862
 Iteration  3 RMS(Cart)=  0.00000765 RMS(Int)=  0.00054862
 New curvilinear step failed, DQL= 1.93D-05 SP=-2.70D-04.
 ITry= 5 IFail=1 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08762380 RMS(Int)=  0.00145491
 Iteration  2 RMS(Cart)=  0.00297393 RMS(Int)=  0.00048956
 Iteration  3 RMS(Cart)=  0.00000513 RMS(Int)=  0.00048956
 New curvilinear step failed, DQL= 1.97D-05 SP=-1.77D-04.
 ITry= 6 IFail=1 DXMaxC= 3.60D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07956732 RMS(Int)=  0.00123993
 Iteration  2 RMS(Cart)=  0.00251844 RMS(Int)=  0.00043630
 Iteration  3 RMS(Cart)=  0.00000313 RMS(Int)=  0.00043630
 New curvilinear step failed, DQL= 2.07D-05 SP=-1.11D-04.
 ITry= 7 IFail=1 DXMaxC= 3.32D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07175764 RMS(Int)=  0.00104724
 Iteration  2 RMS(Cart)=  0.00210962 RMS(Int)=  0.00038872
 Iteration  3 RMS(Cart)=  0.00000163 RMS(Int)=  0.00038872
 Iteration  4 RMS(Cart)=  0.00000363 RMS(Int)=  0.00038872
 New curvilinear step failed, DQL= 6.84D-09 SP=-3.09D-01.
 ITry= 8 IFail=1 DXMaxC= 3.04D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06428740 RMS(Int)=  0.00087677
 Iteration  2 RMS(Cart)=  0.00174721 RMS(Int)=  0.00034669
 Iteration  3 RMS(Cart)=  0.00000059 RMS(Int)=  0.00034669
 ITry= 9 IFail=0 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00022   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00041   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00006   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00023   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00008   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00020   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851   0.00014   0.00000   0.00000   0.00000  -5.43851
   Y34       -6.71216   0.00020   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00009   0.00000   0.00000   0.00000   4.72043
    R1        2.93587   0.00004   0.00006   0.00014   0.00008   2.93596
    R2        2.07158  -0.00008   0.00059  -0.00051   0.00069   2.07228
    R3        2.06909   0.00008  -0.00071   0.00052  -0.00087   2.06822
    R4        2.07404   0.00001   0.00013   0.00006   0.00021   2.07425
    R5        2.83784   0.00046   0.00023   0.00218   0.00093   2.83877
    R6        2.06932  -0.00004  -0.00045  -0.00008  -0.00046   2.06886
    R7        2.07609   0.00005  -0.00001   0.00026   0.00004   2.07613
    R8        2.61901   0.00001   0.00085  -0.00111   0.00074   2.61975
    R9        2.65150   0.00020  -0.00016   0.00223   0.00030   2.65180
   R10        2.66978  -0.00046   0.00441  -0.00400   0.00377   2.67355
   R11        2.03665  -0.00008   0.00080  -0.00045   0.00071   2.03735
   R12        2.57247   0.00030  -0.00163   0.00151  -0.00122   2.57125
   R13        1.91704   0.00001  -0.00073   0.00025  -0.00068   1.91636
   R14        2.54857   0.00016   0.00169  -0.00013   0.00172   2.55030
   R15        2.03621  -0.00015   0.00118  -0.00088   0.00100   2.03721
   R16        3.83255   0.00315   0.07243   0.00077   0.07286   3.90541
   R17        2.93817  -0.00001   0.00050   0.00011   0.00031   2.93848
   R18        2.07290  -0.00005   0.00026  -0.00026   0.00030   2.07320
   R19        2.07203  -0.00003   0.00001  -0.00009   0.00008   2.07211
   R20        2.06936   0.00007  -0.00017   0.00032  -0.00017   2.06919
   R21        2.84209   0.00013  -0.00048   0.00175  -0.00007   2.84203
   R22        2.07091  -0.00003  -0.00019  -0.00010  -0.00021   2.07070
   R23        2.07437  -0.00003  -0.00012  -0.00016  -0.00015   2.07422
   R24        2.61817   0.00032  -0.00184   0.00267  -0.00124   2.61692
   R25        2.64905  -0.00004  -0.00072   0.00024  -0.00070   2.64835
   R26        2.65970   0.00014   0.00372   0.00064   0.00393   2.66363
   R27        2.03761  -0.00003   0.00061  -0.00027   0.00055   2.03816
   R28        2.58236   0.00010  -0.00044  -0.00057  -0.00056   2.58179
   R29        1.91784   0.00008  -0.00051   0.00042  -0.00042   1.91742
   R30        2.55083  -0.00022   0.00159  -0.00126   0.00137   2.55220
   R31        2.03839  -0.00005   0.00024  -0.00029   0.00019   2.03857
   R32        3.84608   0.00288   0.07053   0.00346   0.07131   3.91739
   R33        1.84639   0.00015  -0.00131   0.00091  -0.00112   1.84527
   R34        1.84675   0.00019  -0.00336   0.00173  -0.00301   1.84374
   R35        3.92115   0.00001   0.01887  -0.00965   0.01695   3.93811
   R36        2.07278   0.00008  -0.00074   0.00059  -0.00071   2.07207
   R37        2.07440   0.00003  -0.00074   0.00043  -0.00066   2.07374
   R38        2.07056  -0.00003   0.00009  -0.00016   0.00020   2.07076
   R39        2.91522   0.00002   0.00100   0.00049   0.00105   2.91627
   R40        2.07650  -0.00003   0.00055  -0.00025   0.00050   2.07700
   R41        2.07756  -0.00007  -0.00196   0.00020  -0.00191   2.07565
   R42        2.92477   0.00004  -0.00032   0.00128  -0.00020   2.92457
   R43        2.07310   0.00003  -0.00065   0.00037  -0.00057   2.07252
   R44        2.08172  -0.00004  -0.00069   0.00003  -0.00068   2.08104
   R45        2.86897  -0.00031  -0.00286  -0.00078  -0.00304   2.86593
   R46        2.43240   0.00023  -0.00065   0.00099  -0.00029   2.43211
   R47        2.54295   0.00066   0.00058   0.00209   0.00101   2.54396
   R48        3.73869  -0.00011   0.01446  -0.00771   0.01299   3.75168
   R49        1.91942   0.00004  -0.00067   0.00035  -0.00060   1.91882
   R50        1.91690   0.00001  -0.00051   0.00021  -0.00047   1.91643
    A1        1.94101   0.00003  -0.00003   0.00052  -0.00004   1.94097
    A2        1.91673   0.00004   0.00165  -0.00015   0.00177   1.91851
    A3        1.95231  -0.00002  -0.00112  -0.00001  -0.00115   1.95116
    A4        1.88538  -0.00002  -0.00010   0.00003  -0.00005   1.88533
    A5        1.88995  -0.00002  -0.00028  -0.00038  -0.00054   1.88941
    A6        1.87604  -0.00001  -0.00012  -0.00002   0.00001   1.87606
    A7        1.95604   0.00077  -0.00085   0.00681   0.00118   1.95722
    A8        1.91765  -0.00021   0.00288  -0.00229   0.00227   1.91992
    A9        1.91059  -0.00027  -0.00349  -0.00091  -0.00396   1.90663
   A10        1.89787  -0.00013   0.00206   0.00042   0.00195   1.89982
   A11        1.92013  -0.00028  -0.00064  -0.00275  -0.00138   1.91874
   A12        1.85903   0.00007   0.00018  -0.00173  -0.00008   1.85895
   A13        2.31593   0.00051   0.00818  -0.00029   0.00816   2.32409
   A14        2.13718  -0.00020  -0.00710   0.00154  -0.00670   2.13048
   A15        1.82795  -0.00031  -0.00098  -0.00085  -0.00129   1.82666
   A16        1.91079   0.00065   0.00245   0.00116   0.00283   1.91362
   A17        2.23842  -0.00028  -0.00260   0.00018  -0.00264   2.23578
   A18        2.13395  -0.00037   0.00015  -0.00150  -0.00023   2.13372
   A19        1.91352  -0.00018  -0.00016  -0.00004  -0.00012   1.91340
   A20        2.18177  -0.00005   0.00035  -0.00106   0.00011   2.18189
   A21        2.18789   0.00022  -0.00019   0.00105  -0.00001   2.18788
   A22        1.91247   0.00026   0.00396  -0.00183   0.00368   1.91614
   A23        2.16956  -0.00006  -0.00197   0.00177  -0.00167   2.16789
   A24        2.20116  -0.00021  -0.00200   0.00002  -0.00205   2.19911
   A25        1.85994  -0.00042  -0.00528   0.00193  -0.00506   1.85489
   A26        2.17478   0.00407   0.03160   0.01964   0.03565   2.21043
   A27        2.23205  -0.00354  -0.02410  -0.01548  -0.02736   2.20469
   A28        1.94681  -0.00005  -0.00035  -0.00044  -0.00042   1.94640
   A29        1.93908  -0.00006  -0.00014  -0.00081  -0.00029   1.93879
   A30        1.91660   0.00014   0.00013   0.00163   0.00056   1.91716
   A31        1.89419   0.00001  -0.00022  -0.00033  -0.00041   1.89378
   A32        1.88117  -0.00002   0.00021   0.00001   0.00020   1.88137
   A33        1.88395  -0.00002   0.00040  -0.00004   0.00038   1.88433
   A34        1.95457   0.00050  -0.00288   0.00766  -0.00107   1.95350
   A35        1.90713  -0.00013  -0.00052   0.00051  -0.00050   1.90662
   A36        1.91643  -0.00015   0.00080  -0.00363  -0.00001   1.91643
   A37        1.90431  -0.00021   0.00094  -0.00184   0.00050   1.90481
   A38        1.92129  -0.00014   0.00134  -0.00262   0.00074   1.92203
   A39        1.85748   0.00010   0.00048  -0.00048   0.00041   1.85789
   A40        2.28918  -0.00001  -0.00213   0.00367  -0.00130   2.28788
   A41        2.16371   0.00007   0.00232  -0.00228   0.00180   2.16551
   A42        1.82689  -0.00004  -0.00099   0.00115  -0.00087   1.82601
   A43        1.91454   0.00012   0.00339  -0.00139   0.00306   1.91760
   A44        2.23356  -0.00007  -0.00446   0.00146  -0.00420   2.22937
   A45        2.13499  -0.00003   0.00100   0.00075   0.00113   2.13611
   A46        1.91350  -0.00019  -0.00007  -0.00066  -0.00022   1.91328
   A47        2.18186   0.00008   0.00004   0.00088   0.00022   2.18209
   A48        2.18738   0.00011   0.00002   0.00024   0.00007   2.18745
   A49        1.90718   0.00042   0.00292   0.00131   0.00321   1.91039
   A50        2.16566  -0.00014  -0.00302   0.00079  -0.00288   2.16278
   A51        2.20997  -0.00025  -0.00002  -0.00124  -0.00029   2.20968
   A52        1.86249  -0.00027  -0.00535   0.00135  -0.00527   1.85722
   A53        2.10546  -0.00178  -0.01099  -0.00515  -0.01191   2.09355
   A54        2.30599   0.00209   0.01360   0.00623   0.01446   2.32045
   A55        1.94199  -0.00009  -0.00366   0.00949  -0.00264   1.93935
   A56        2.09741  -0.00014   0.00388   0.00538   0.00410   2.10151
   A57        2.21079   0.00061   0.00986   0.01201   0.01140   2.22219
   A58        1.88302   0.00006   0.00070   0.00030   0.00083   1.88385
   A59        1.87516  -0.00003   0.00007  -0.00055  -0.00007   1.87509
   A60        1.94461  -0.00007  -0.00170  -0.00050  -0.00174   1.94287
   A61        1.88130   0.00001   0.00029   0.00031   0.00027   1.88157
   A62        1.94463  -0.00007   0.00049  -0.00068   0.00038   1.94501
   A63        1.93226   0.00011   0.00021   0.00113   0.00038   1.93264
   A64        1.91528   0.00010   0.00236   0.00174   0.00286   1.91814
   A65        1.91108   0.00001   0.00037  -0.00293  -0.00016   1.91091
   A66        1.94154  -0.00025  -0.00565   0.00143  -0.00568   1.93586
   A67        1.87421  -0.00004  -0.00082  -0.00024  -0.00092   1.87329
   A68        1.90907   0.00016   0.00355   0.00205   0.00405   1.91312
   A69        1.91142   0.00003   0.00038  -0.00211   0.00002   1.91145
   A70        1.91994  -0.00023  -0.00538  -0.00231  -0.00595   1.91399
   A71        1.90214  -0.00012  -0.00034   0.00237   0.00001   1.90214
   A72        1.99945   0.00063   0.00489   0.00209   0.00563   2.00508
   A73        1.85666   0.00007   0.00069  -0.00023   0.00069   1.85735
   A74        1.91146  -0.00026  -0.00322  -0.00392  -0.00411   1.90734
   A75        1.86817  -0.00011   0.00341   0.00205   0.00370   1.87187
   A76        2.13254   0.00021   0.01612  -0.00343   0.01596   2.14850
   A77        2.06309  -0.00022  -0.00532   0.00026  -0.00548   2.05761
   A78        2.08712   0.00004  -0.01096   0.00448  -0.01040   2.07672
   A79        2.11074  -0.00015  -0.00141  -0.00108  -0.00173   2.10902
   A80        2.11510   0.00019   0.00311   0.00185   0.00338   2.11848
   A81        2.05643  -0.00001  -0.00107   0.00072  -0.00102   2.05541
   A82        1.73488   0.00179   0.01395   0.02136   0.01904   1.75392
   A83        1.65408   0.00126   0.01892   0.02182   0.02561   1.67969
   A84        2.38875  -0.00325  -0.03637  -0.03637  -0.04340   2.34535
   A85        2.51176  -0.00431  -0.04156  -0.05515  -0.05327   2.45849
   A86        1.77293   0.00110   0.01033   0.01041   0.01180   1.78473
   A87        1.56928   0.00068   0.00522   0.00534   0.00758   1.57686
   A88        3.08158  -0.00154  -0.03116  -0.06757  -0.04553   3.03605
   A89        3.19900   0.00111   0.02781   0.04441   0.03574   3.23474
    D1       -1.04250  -0.00007  -0.00116  -0.00085  -0.00122  -1.04372
    D2        1.06955   0.00014   0.00286   0.00263   0.00362   1.07316
    D3        3.10528  -0.00005   0.00271  -0.00131   0.00252   3.10780
    D4       -3.12849  -0.00009  -0.00209  -0.00112  -0.00229  -3.13077
    D5       -1.01644   0.00012   0.00193   0.00237   0.00256  -1.01388
    D6        1.01930  -0.00007   0.00178  -0.00157   0.00145   1.02075
    D7        1.07320  -0.00009  -0.00232  -0.00098  -0.00274   1.07046
    D8       -3.09794   0.00011   0.00170   0.00250   0.00210  -3.09584
    D9       -1.06221  -0.00007   0.00155  -0.00144   0.00100  -1.06121
   D10        1.83625   0.00048   0.01445   0.04966   0.02458   1.86083
   D11       -1.22383   0.00046   0.01284   0.04198   0.02124  -1.20259
   D12       -0.28718   0.00033   0.00997   0.04784   0.01960  -0.26758
   D13        2.93593   0.00031   0.00836   0.04017   0.01626   2.95219
   D14       -2.31697   0.00047   0.00893   0.05121   0.01935  -2.29762
   D15        0.90614   0.00045   0.00733   0.04354   0.01602   0.92215
   D16       -3.05916  -0.00048  -0.00084  -0.03566  -0.00830  -3.06746
   D17        0.08877  -0.00011  -0.00163  -0.00669  -0.00287   0.08590
   D18        0.01133  -0.00047   0.00025  -0.02888  -0.00566   0.00567
   D19       -3.12393  -0.00010  -0.00054   0.00009  -0.00023  -3.12416
   D20        3.06533   0.00045   0.00096   0.02969   0.00707   3.07241
   D21       -0.07932   0.00013   0.00108   0.01316   0.00386  -0.07545
   D22       -0.01434   0.00040  -0.00076   0.02386   0.00407  -0.01027
   D23        3.12420   0.00008  -0.00064   0.00734   0.00086   3.12506
   D24       -0.00441   0.00038   0.00035   0.02383   0.00527   0.00086
   D25        2.95635   0.00046   0.00822   0.05485   0.02026   2.97661
   D26        3.13130   0.00004   0.00107  -0.00308   0.00020   3.13151
   D27       -0.19113   0.00011   0.00894   0.02795   0.01520  -0.17593
   D28        0.01221  -0.00017   0.00105  -0.00982  -0.00087   0.01134
   D29       -3.13267  -0.00045  -0.00320  -0.01894  -0.00691  -3.13958
   D30       -3.12631   0.00015   0.00092   0.00678   0.00235  -3.12396
   D31        0.01199  -0.00013  -0.00332  -0.00235  -0.00368   0.00831
   D32       -0.00478  -0.00013  -0.00085  -0.00838  -0.00263  -0.00742
   D33       -2.95769  -0.00127  -0.01743  -0.04567  -0.02619  -2.98388
   D34        3.14017   0.00016   0.00349   0.00095   0.00353  -3.13948
   D35        0.18727  -0.00098  -0.01309  -0.03634  -0.02002   0.16724
   D36       -2.84356  -0.00193  -0.01244  -0.03742  -0.01917  -2.86272
   D37        0.87924   0.00152   0.01951   0.00477   0.01984   0.89908
   D38       -0.77854  -0.00027  -0.00423  -0.02020  -0.00895  -0.78749
   D39        0.07783  -0.00125   0.00147   0.00339   0.00307   0.08091
   D40       -2.48255   0.00219   0.03342   0.04558   0.04208  -2.44048
   D41        2.14285   0.00041   0.00967   0.02061   0.01329   2.15614
   D42       -1.06385   0.00001   0.00055   0.00497   0.00161  -1.06224
   D43        3.10733   0.00004   0.00160   0.00195   0.00202   3.10935
   D44        1.07617   0.00007   0.00086   0.00430   0.00182   1.07799
   D45        1.05211  -0.00005  -0.00007   0.00367   0.00060   1.05272
   D46       -1.05989  -0.00002   0.00098   0.00066   0.00101  -1.05888
   D47       -3.09105   0.00001   0.00024   0.00301   0.00081  -3.09024
   D48        3.13501  -0.00002   0.00042   0.00416   0.00125   3.13626
   D49        1.02301   0.00000   0.00147   0.00115   0.00166   1.02467
   D50       -1.00816   0.00004   0.00073   0.00350   0.00146  -1.00670
   D51       -1.35367  -0.00010   0.01025  -0.02391   0.00541  -1.34826
   D52        1.68516   0.00024  -0.00304   0.01428  -0.00012   1.68503
   D53        0.75996  -0.00007   0.00836  -0.01955   0.00442   0.76439
   D54       -2.48440   0.00026  -0.00492   0.01864  -0.00111  -2.48551
   D55        2.79226  -0.00015   0.01025  -0.02268   0.00564   2.79789
   D56       -0.45210   0.00018  -0.00303   0.01550   0.00010  -0.45200
   D57        3.06979  -0.00112   0.00710  -0.04444  -0.00155   3.06824
   D58       -0.08675   0.00019  -0.00550   0.01834  -0.00187  -0.08862
   D59        0.01626  -0.00141   0.01834  -0.07697   0.00305   0.01931
   D60       -3.14028  -0.00010   0.00574  -0.01419   0.00273  -3.13755
   D61       -3.06950   0.00039   0.00167   0.00961   0.00348  -3.06602
   D62        0.10296   0.00003   0.00209  -0.00613   0.00077   0.10373
   D63       -0.00783   0.00066  -0.00875   0.03950  -0.00089  -0.00873
   D64       -3.11855   0.00029  -0.00834   0.02376  -0.00361  -3.12216
   D65       -0.01894   0.00167  -0.02148   0.08725  -0.00406  -0.02300
   D66       -3.03173   0.00122  -0.00111   0.06986   0.01205  -3.01968
   D67        3.13660   0.00045  -0.00973   0.02869  -0.00371   3.13289
   D68        0.12380  -0.00001   0.01064   0.01129   0.01240   0.13621
   D69       -0.00378   0.00037  -0.00441   0.01383  -0.00167  -0.00545
   D70       -3.11778  -0.00044   0.00062  -0.01799  -0.00304  -3.12081
   D71        3.10682   0.00073  -0.00483   0.02965   0.00106   3.10788
   D72       -0.00718  -0.00007   0.00020  -0.00217  -0.00031  -0.00748
   D73        0.01368  -0.00123   0.01561  -0.06083   0.00342   0.01711
   D74        3.00571  -0.00114  -0.01027  -0.04190  -0.01881   2.98691
   D75        3.12680  -0.00039   0.01037  -0.02795   0.00479   3.13159
   D76       -0.16436  -0.00031  -0.01550  -0.00902  -0.01744  -0.18180
   D77        1.53278  -0.00161  -0.04443  -0.02906  -0.04980   1.48298
   D78       -2.80025   0.00034  -0.01559   0.00418  -0.01471  -2.81496
   D79       -0.94718   0.00056  -0.01566  -0.00440  -0.01653  -0.96371
   D80       -1.44218  -0.00187  -0.01621  -0.05077  -0.02602  -1.46821
   D81        0.50797   0.00008   0.01263  -0.01753   0.00906   0.51703
   D82        2.36105   0.00030   0.01255  -0.02611   0.00724   2.36829
   D83       -2.32876   0.00187   0.02157   0.02553   0.02590  -2.30286
   D84        1.97993  -0.00040  -0.00734  -0.00951  -0.00888   1.97105
   D85        0.06353  -0.00121  -0.01310  -0.00854  -0.01424   0.04928
   D86        1.11073   0.00018  -0.01813  -0.09464  -0.03794   1.07279
   D87       -0.86377  -0.00208  -0.04704  -0.12968  -0.07272  -0.93649
   D88       -2.78017  -0.00289  -0.05280  -0.12871  -0.07808  -2.85825
   D89        3.12091  -0.00001  -0.00195   0.00159  -0.00166   3.11925
   D90        1.06787  -0.00002  -0.00254   0.00260  -0.00213   1.06575
   D91       -1.04727   0.00010   0.00042   0.00628   0.00162  -1.04565
   D92       -1.05825  -0.00003  -0.00189   0.00116  -0.00153  -1.05979
   D93       -3.11129  -0.00004  -0.00249   0.00217  -0.00200  -3.11329
   D94        1.05675   0.00008   0.00047   0.00584   0.00175   1.05850
   D95        1.03521   0.00001  -0.00105   0.00186  -0.00068   1.03452
   D96       -1.01783  -0.00001  -0.00165   0.00286  -0.00115  -1.01898
   D97       -3.13297   0.00011   0.00131   0.00654   0.00260  -3.13038
   D98        1.08942  -0.00027   0.01304  -0.02170   0.00865   1.09807
   D99       -0.93986  -0.00016   0.01545  -0.02148   0.01115  -0.92871
   D100      -3.03183  -0.00034   0.00815  -0.02719   0.00264  -3.02919
   D101      -3.07513  -0.00020   0.01473  -0.01721   0.01124  -3.06388
   D102       1.17877  -0.00009   0.01714  -0.01700   0.01375   1.19252
   D103      -0.91320  -0.00027   0.00984  -0.02271   0.00523  -0.90796
   D104      -1.02552  -0.00014   0.01601  -0.01754   0.01251  -1.01301
   D105      -3.05480  -0.00003   0.01843  -0.01732   0.01501  -3.03979
   D106       1.13641  -0.00021   0.01112  -0.02304   0.00650   1.14291
   D107       0.65152  -0.00009   0.00404   0.00833   0.00557   0.65709
   D108      -2.52182   0.00068  -0.00292   0.05640   0.00859  -2.51323
   D109       2.81797  -0.00015  -0.00202   0.00369  -0.00143   2.81654
   D110      -0.35537   0.00063  -0.00898   0.05177   0.00159  -0.35378
   D111      -1.45928  -0.00025  -0.00099   0.00254  -0.00072  -1.45999
   D112       1.65057   0.00052  -0.00796   0.05062   0.00230   1.65287
   D113      -0.01042   0.00002   0.00462   0.01893   0.00645  -0.00397
   D114       2.00801   0.00122  -0.00289   0.00718  -0.00108   2.00693
   D115      -1.72926  -0.00264  -0.03920  -0.04122  -0.04713  -1.77640
   D116      -3.07052   0.00048   0.03714   0.02301   0.04054  -3.02998
   D117      -1.05209   0.00168   0.02963   0.01126   0.03301  -1.01908
   D118       1.49382  -0.00218  -0.00668  -0.03714  -0.01305   1.48078
   D119      -3.06492  -0.00081  -0.00595  -0.04199  -0.01459  -3.07950
   D120       0.02975   0.00002   0.00750  -0.00383   0.00650   0.03625
   D121       0.04578  -0.00006  -0.01237   0.00465  -0.01120   0.03458
   D122       3.14045   0.00078   0.00109   0.04281   0.00988  -3.13285
         Item               Value     Threshold  Converged?
 Maximum Force            0.004322     0.000450     NO 
 RMS     Force            0.000816     0.000300     NO 
 Maximum Displacement     0.275927     0.001800     NO 
 RMS     Displacement     0.064601     0.001200     NO 
 Predicted change in Energy=-1.296943D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -4.012362    3.119862    0.286146
      3          6           0       -2.717181    2.509457   -0.168339
      4          6           0       -2.374507    1.249434   -0.633938
      5          7           0       -1.500395    3.204842   -0.097261
      6          6           0       -0.484298    2.389393   -0.489622
      7          7           0       -0.975619    1.180502   -0.833852
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.636221    1.075624    1.740988
     10          6           0        3.749223    0.768267    0.566003
     11          6           0        2.524723    0.125555    0.493632
     12          7           0        3.987936    1.222637   -0.738074
     13          6           0        2.952532    0.853363   -1.549340
     14          7           0        2.040509    0.164800   -0.829537
     15          1           0       -3.952455    2.348654    2.347875
     16          1           0       -5.022720    3.743398    2.119397
     17          1           0       -3.272448    3.983088    2.181464
     18          1           0       -4.838658    2.479977   -0.039969
     19          1           0       -4.159568    4.092969   -0.202127
     20          1           0       -3.027053    0.416617   -0.841171
     21          1           0       -1.398136    4.170029    0.196577
     22          1           0        0.551832    2.685199   -0.523073
     23          1           0        4.074000    3.199557    1.955363
     24          1           0        3.108549    2.090396    2.958988
     25          1           0        4.778323    2.477052    3.410944
     26          1           0        4.690261    0.194706    2.390426
     27          1           0        5.660465    1.273284    1.399451
     28          1           0        1.986112   -0.360340    1.291797
     29          1           0        4.816865    1.725757   -1.036855
     30          1           0        2.908776    1.069049   -2.605419
     31          8           0       -1.041220   -1.157936   -2.853120
     32          1           0       -1.339377   -2.086266   -2.906118
     33          1           0       -1.205843   -0.687448   -3.691846
     34          6           0       -2.877938   -3.551925    2.497945
     35          1           0       -2.920049   -4.621223    2.736962
     36          1           0       -2.407763   -3.034788    3.343958
     37          1           0       -3.910016   -3.192643    2.417260
     38          6           0       -2.107718   -3.300541    1.184513
     39          1           0       -2.099325   -2.225575    0.955590
     40          1           0       -2.620738   -3.807506    0.356113
     41          6           0       -0.653928   -3.820969    1.288262
     42          1           0       -0.660667   -4.907456    1.437656
     43          1           0       -0.180938   -3.386690    2.182920
     44          6           0        0.230625   -3.483835    0.103381
     45          8           0        0.167443   -2.361973   -0.524191
     46          7           0        1.143200   -4.395858   -0.280919
     47          1           0        1.794335   -4.195370   -1.033814
     48          1           0        1.219599   -5.294387    0.183055
     49         30           0        0.128571   -0.515523   -1.252568
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553641   0.000000
     3  C    2.535676   1.502214   0.000000
     4  C    3.625397   2.650967   1.386313   0.000000
     5  N    3.205892   2.542479   1.403275   2.208102   0.000000
     6  C    4.360409   3.685463   2.259071   2.212064   1.360646
     7  N    4.597223   3.773238   2.289556   1.414781   2.217185
     8  C    8.270345   8.478434   7.358548   7.305649   6.278472
     9  C    8.980527   9.005191   7.731360   7.404106   6.750613
    10  C    8.310030   8.114833   6.736867   6.258710   5.825402
    11  C    7.435816   7.193219   5.796443   5.151405   5.102229
    12  N    8.702450   8.285726   6.851211   6.363351   5.870396
    13  C    8.162845   7.550879   6.065925   5.419611   5.240854
    14  N    7.360682   6.827473   5.345111   4.550501   4.723991
    15  H    1.096602   2.202062   2.807685   3.548156   3.567120
    16  H    1.094455   2.184131   3.474459   4.562208   4.196473
    17  H    1.097646   2.210172   2.828691   4.025625   2.989720
    18  H    2.185415   1.094792   2.125562   2.817636   3.416535
    19  H    2.178496   1.098643   2.142226   3.385054   2.805524
    20  H    4.068418   3.090180   2.220068   1.078121   3.264702
    21  H    3.240408   2.818697   2.151870   3.189504   1.014093
    22  H    5.215471   4.655710   3.292896   3.261468   2.159394
    23  H    8.137782   8.257233   7.148881   7.217389   5.940301
    24  H    7.360679   7.675366   6.625323   6.609102   5.641366
    25  H    9.019391   9.351669   8.306317   8.308495   7.229072
    26  H    9.306493   9.419138   8.171630   7.756943   7.319407
    27  H    9.942321   9.910241   8.612260   8.288306   7.566305
    28  H    7.093812   7.007484   5.699886   5.031384   5.176460
    29  H    9.462713   9.035989   7.624326   7.218383   6.555784
    30  H    8.558958   7.776190   6.298057   5.642017   5.503931
    31  O    7.139792   6.081302   4.844240   3.535230   5.180678
    32  H    7.675684   6.666271   5.523988   4.166676   5.992614
    33  H    7.388067   6.180338   4.991937   3.803694   5.306385
    34  C    6.993308   7.119811   6.623840   5.754579   7.367945
    35  H    8.062221   8.192926   7.702501   6.791553   8.443668
    36  H    6.727822   7.057242   6.570436   5.846308   7.183195
    37  H    6.528832   6.663320   6.373548   5.603538   7.284016
    38  C    6.921142   6.756945   5.996476   4.907159   6.658212
    39  H    5.935498   5.716779   4.905658   3.831189   5.563868
    40  H    7.407374   7.066112   6.339430   5.158825   7.115739
    41  C    7.919883   7.775503   6.815643   5.688957   7.210977
    42  H    8.900043   8.774831   7.862510   6.718336   8.298824
    43  H    7.746264   7.785421   6.835605   5.851503   7.098485
    44  C    8.217381   7.851443   6.684530   5.452906   6.911952
    45  O    7.454197   6.941033   5.672611   4.417671   5.826953
    46  N    9.533402   9.131672   7.911927   6.660947   8.049408
    47  H    9.938885   9.432531   8.127577   6.869136   8.154478
    48  H   10.227256   9.908765   8.747667   7.510437   8.928260
    49  Zn   6.454919   5.721100   4.292360   3.124608   4.222485
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349559   0.000000
     8  C    5.518668   6.216715   0.000000
     9  C    5.737711   6.175236   1.554976   0.000000
    10  C    4.654578   4.945065   2.535029   1.503936   0.000000
    11  C    3.891781   3.889411   3.387303   2.630009   1.384817
    12  N    4.628598   4.964657   3.470708   2.566639   1.401446
    13  C    3.910779   4.006159   4.506844   3.702764   2.261998
    14  N    3.382161   3.182562   4.506063   3.764959   2.287227
    15  H    4.481201   4.511044   8.067588   8.703693   8.061547
    16  H    5.407179   5.627535   9.260759  10.027729   9.392094
    17  H    4.177122   4.714027   7.586366   8.437679   7.889782
    18  H    4.378452   4.152343   9.323512   9.742553   8.777748
    19  H    4.061087   4.361086   8.906589   9.499787   8.613515
    20  H    3.237443   2.189053   8.127334   8.113421   6.929770
    21  H    2.115806   3.190232   6.285554   6.955143   6.180919
    22  H    1.078047   2.166519   4.728418   4.939528   3.883815
    23  H    5.235686   6.111871   1.097089   2.207519   2.819037
    24  H    4.989074   5.647475   1.096515   2.201606   2.808000
    25  H    6.551128   7.266856   1.094969   2.184708   3.474577
    26  H    6.315646   6.593175   2.177541   1.095767   2.131442
    27  H    6.524753   7.002418   2.186146   1.097631   2.145349
    28  H    4.103342   3.957831   3.625447   3.047432   2.215647
    29  H    5.370494   5.821630   3.710969   2.858621   2.150766
    30  H    4.211040   4.270760   5.444678   4.677110   3.294652
    31  O    4.298817   3.090313   8.231554   7.637273   6.192657
    32  H    5.157726   3.885663   8.874404   8.203713   6.789539
    33  H    4.499091   3.422041   8.732178   8.170300   6.693359
    34  C    7.067838   6.092253   9.108040   8.857187   8.143447
    35  H    8.092742   7.084598   9.859172   9.515421   8.845274
    36  H    6.915042   6.105228   8.452124   8.311601   7.751694
    37  H    7.165517   6.189088   9.715989   9.576722   8.819292
    38  C    6.149274   5.043331   8.473831   8.058610   7.158318
    39  H    5.098517   4.008263   7.843970   7.542038   6.581822
    40  H    6.609176   5.385412   9.345765   8.855862   7.845901
    41  C    6.462062   5.442569   7.851513   7.222690   6.400819
    42  H    7.549140   6.505550   8.706594   7.996641   7.240218
    43  H    6.371629   5.530974   7.124910   6.581228   5.943422
    44  C    5.946224   4.908103   7.376819   6.548259   5.538495
    45  O    4.795982   3.735186   6.833999   6.076024   4.880171
    46  N    6.980827   5.990903   7.846165   6.799001   5.846095
    47  H    6.989093   6.050837   7.767234   6.599940   5.569443
    48  H    7.899129   6.912110   8.456208   7.394423   6.580382
    49  Zn   3.065327   2.066654   6.187164   5.640215   4.250228
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.204921   0.000000
    13  C    2.210533   1.366227   0.000000
    14  N    1.409531   2.218075   1.350564   0.000000
    15  H    7.094662   8.593067   8.068645   7.126064   0.000000
    16  H    8.526183   9.783215   9.242109   8.449366   1.772845
    17  H    7.164952   8.298010   7.903446   7.202290   1.778054
    18  H    7.749027   8.942987   8.101032   7.301123   2.550373
    19  H    7.804114   8.654933   7.930447   7.366486   3.096456
    20  H    5.717397   7.061895   6.037192   5.073828   3.841764
    21  H    5.642237   6.210512   5.742544   5.377644   3.803950
    22  H    3.387885   3.740604   3.189389   2.943211   5.352029
    23  H    3.739840   3.342189   4.364088   4.593529   8.080971
    24  H    3.206156   3.898025   4.677565   4.381957   7.092103
    25  H    4.372524   4.405976   5.529403   5.551920   8.796198
    26  H    2.879611   3.367107   4.356063   4.170160   8.907179
    27  H    3.459865   2.714578   4.025494   4.393313   9.719267
    28  H    1.078547   3.260903   3.237144   2.186044   6.612150
    29  H    3.186997   1.014654   2.121190   3.191821   9.420476
    30  H    3.262176   2.162210   1.078766   2.173778   8.558563
    31  O    5.056090   5.952558   4.657813   3.916832   6.915331
    32  H    5.601939   6.635474   5.376128   4.561043   7.355347
    33  H    5.665361   6.272840   4.925090   4.411115   7.296576
    34  C    6.835925   8.967077   8.353529   7.005519   5.999495
    35  H    7.563728   9.692617   9.101137   7.760996   7.056659
    36  H    6.514718   8.700208   8.233763   6.887855   5.688559
    37  H    7.491105   9.582717   8.899362   7.564579   5.541894
    38  C    5.803013   7.830228   7.094716   5.768255   6.055565
    39  H    5.207978   7.198152   6.424624   5.102822   5.127974
    40  H    6.477936   8.377001   7.511045   6.237965   6.605974
    41  C    5.129358   7.147789   6.550413   5.256559   7.075826
    42  H    6.030679   7.995083   7.427273   6.177726   8.019695
    43  H    4.744488   6.867140   6.459601   5.159729   6.866275
    44  C    4.294518   6.080815   5.380665   4.178343   7.520229
    45  O    3.574986   5.243218   4.375618   3.160094   6.885661
    46  N    4.790795   6.314190   5.695340   4.680357   8.852384
    47  H    4.640791   5.852703   5.205467   4.371888   9.342680
    48  H    5.583510   7.140292   6.618088   5.612660   9.479064
    49  Zn   3.033437   4.263871   3.152250   2.072993   6.149916
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767698   0.000000
    18  H    2.508581   3.105982   0.000000
    19  H    2.501341   2.545694   1.757613   0.000000
    20  H    4.880074   4.681480   2.860295   3.899555   0.000000
    21  H    4.125150   2.736379   3.840498   2.791131   4.221184
    22  H    6.259239   4.860470   5.415985   4.927688   4.249243
    23  H    9.114439   7.391573   9.161585   8.558306   8.123442
    24  H    8.339956   6.701041   8.503153   8.174868   7.408667
    25  H    9.966553   8.282191  10.217394   9.775038   9.124131
    26  H   10.344499   8.820445  10.096018  10.011855   8.369551
    27  H   10.988641   9.367578  10.665815  10.341601   9.012615
    28  H    8.163904   6.878179   7.511224   7.735189   5.503184
    29  H   10.528544   8.993893   9.736105   9.320773   7.954821
    30  H    9.611694   8.343465   8.282209   8.054898   6.226741
    31  O    8.037496   7.533628   5.963955   6.657616   3.235844
    32  H    8.532749   8.152136   6.427312   7.310813   3.657414
    33  H    8.244483   7.783350   6.046993   6.614758   3.558387
    34  C    7.613483   7.551968   6.831491   8.208371   5.188569
    35  H    8.646935   8.629423   7.862534   9.279643   6.180155
    36  H    7.367588   7.165868   6.911790   8.151592   5.459947
    37  H    7.031038   7.207858   6.251317   7.746199   4.942039
    38  C    7.680385   7.443236   6.509360   7.797233   4.331955
    39  H    6.747542   6.436341   5.535097   6.746028   3.327192
    40  H    8.117564   8.028076   6.678959   8.068279   4.409285
    41  C    8.774781   8.279962   7.679719   8.783005   5.303144
    42  H    9.712340   9.296044   8.614705   9.794837   6.256084
    43  H    8.618878   7.991939   7.813666   8.801321   5.631220
    44  C    9.159413   8.505580   7.828488   8.762139   5.168962
    45  O    8.438123   7.707998   6.981404   7.777726   4.245686
    46  N   10.489403   9.786114   9.116896  10.009283   6.392559
    47  H   10.928816  10.143840   9.462799  10.239005   6.674827
    48  H   11.153364  10.499699   9.858648  10.826183   7.190178
    49  Zn   7.486278   6.602803   5.925941   6.381987   3.316036
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554407   0.000000
    23  H    5.829187   4.337382   0.000000
    24  H    5.680316   4.360658   1.780336   0.000000
    25  H    7.165680   5.777806   1.771101   1.772545   0.000000
    26  H    7.595047   5.640711   3.098093   2.533519   2.501662
    27  H    7.724110   5.638061   2.556645   3.100339   2.504663
    28  H    5.759938   3.824424   4.180008   3.169463   4.509769
    29  H    6.791322   4.401704   3.417207   4.360970   4.510969
    30  H    6.001396   3.535999   5.166967   5.660890   6.455563
    31  O    6.149411   4.768293   8.262853   7.845561   9.290786
    32  H    6.983652   5.658838   8.993252   8.463334   9.907341
    33  H    6.225102   4.950281   8.653122   8.400237   9.811927
    34  C    8.192355   7.732502   9.705995   8.239318   9.787771
    35  H    9.276631   8.721559  10.521037   9.024362  10.493078
    36  H    7.926837   7.512083   9.099918   7.539590   9.056749
    37  H    8.090112   7.943719  10.238070   8.801376  10.422096
    38  C    7.568946   6.768909   9.003284   7.708463   9.260407
    39  H    6.478543   5.773281   8.278982   7.054300   8.685937
    40  H    8.072254   7.279656   9.822223   8.624670  10.177120
    41  C    8.099486   6.860394   8.490354   7.203595   8.583717
    42  H    9.191565   7.934924   9.402593   8.092674   9.381228
    43  H    7.907663   6.687839   7.844420   6.435952   7.777261
    44  C    7.825803   6.209074   7.929004   6.892676   8.194736
    45  O    6.755561   5.061788   7.234638   6.372301   7.756395
    46  N    8.947671   7.109833   8.442800   7.512062   8.607024
    47  H    9.038010   7.010484   8.295600   7.561777   8.554605
    48  H    9.819770   8.038552   9.134318   8.112272   9.136687
    49  Zn   5.136658   3.309974   6.297543   5.779990   7.233536
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756888   0.000000
    28  H    2.971108   4.022584   0.000000
    29  H    3.755848   2.617628   4.217532   0.000000
    30  H    5.375558   4.863382   4.252382   2.555868   0.000000
    31  O    7.885067   8.301070   5.194346   6.777290   4.541287
    32  H    8.343425   8.878192   5.626739   7.478301   5.300306
    33  H    8.516822   8.769945   5.927248   7.010388   4.603878
    34  C    8.445498   9.868822   5.941379   9.977911   8.993541
    35  H    9.012773  10.495683   6.656879  10.695124   9.741429
    36  H    7.856259   9.350770   5.538067   9.697915   8.972299
    37  H    9.243355  10.610115   6.637238  10.596226   9.480782
    38  C    7.738442   9.017247   5.041402   8.840135   7.656508
    39  H    7.349489   8.523694   4.503657   8.210757   6.972546
    40  H    8.579443   9.771454   5.829368   9.374183   7.945249
    41  C    6.775010   8.113897   4.352674   8.130308   7.194851
    42  H    7.454680   8.840798   5.263362   8.951317   8.050217
    43  H    6.049631   7.513399   3.827401   7.841052   7.233818
    44  C    6.216960   7.334381   3.774955   7.033746   5.936232
    45  O    5.957136   6.862126   3.257591   6.212043   4.859869
    46  N    6.386783   7.441001   4.412408   7.179236   6.195625
    47  H    6.275712   7.125581   4.489175   6.647965   5.605892
    48  H    6.859163   8.020923   5.114848   7.981912   7.149981
    49  Zn   5.880888   6.390218   3.154098   5.200958   3.474279
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976475   0.000000
    33  H    0.975664   1.609935   0.000000
    34  C    6.143176   5.806826   7.022438   0.000000
    35  H    6.839106   6.385052   7.729337   1.096495   0.000000
    36  H    6.617688   6.411287   7.513798   1.097375   1.774163
    37  H    6.336159   6.014200   7.135105   1.095801   1.767225
    38  C    4.693682   4.335674   5.605399   1.543223   2.194125
    39  H    4.094595   3.938238   4.976223   2.178142   3.096128
    40  H    4.451323   3.904703   5.303080   2.172307   2.533805
    41  C    4.938904   4.590409   5.909740   2.545965   2.806144
    42  H    5.710908   5.223804   6.664643   2.806772   2.622009
    43  H    5.573968   5.378791   6.545930   2.720359   3.055121
    44  C    3.970931   3.670857   4.928181   3.924504   4.261003
    45  O    2.886951   2.831979   3.837185   4.452374   5.027120
    46  N    4.676756   4.288249   5.559202   4.960227   5.066398
    47  H    4.536105   4.215922   5.326510   5.892154   6.051902
    48  H    5.607128   5.136477   6.490108   5.018435   4.910425
    49  Zn   2.083956   2.712256   2.785730   5.685523   6.485924
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772132   0.000000
    38  C    2.196328   2.186226   0.000000
    39  H    2.540525   2.519980   1.099103   0.000000
    40  H    3.093489   2.507712   1.098385   1.770241   0.000000
    41  C    2.814233   3.503075   1.547616   2.178331   2.176563
    42  H    3.192682   3.802430   2.177203   3.081333   2.494294
    43  H    2.535862   3.741469   2.171801   2.556313   3.076839
    44  C    4.202865   4.752234   2.582690   2.781752   2.880782
    45  O    4.695418   5.095863   2.996154   2.710460   3.261665
    46  N    5.253721   5.853451   3.730373   4.093049   3.862538
    47  H    6.178144   6.742031   4.576867   4.795665   4.644912
    48  H    5.315529   5.976783   4.006167   4.585812   4.121766
    49  Zn   5.823035   6.078222   4.323965   3.572640   4.580798
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096731   0.000000
    43  H    1.101240   1.760195   0.000000
    44  C    1.516586   2.145084   2.122098   0.000000
    45  O    2.467449   3.318748   2.915452   1.287017   0.000000
    46  N    2.454077   2.543456   2.973594   1.346205   2.268914
    47  H    3.395026   3.555596   3.860445   2.060263   2.503564
    48  H    2.627269   2.293281   3.098429   2.064586   3.194727
    49  Zn   4.241944   5.210497   4.487981   3.264949   1.985302
                   46         47         48         49
    46  N    0.000000
    47  H    1.015393   0.000000
    48  H    1.014131   1.737507   0.000000
    49  Zn   4.126812   4.045231   5.107729   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.328193   -3.202632    1.752153
      2          6           0        4.248804   -2.996808    0.214254
      3          6           0        2.919549   -2.444213   -0.215124
      4          6           0        2.509906   -1.196269   -0.658624
      5          7           0        1.739018   -3.198951   -0.138325
      6          6           0        0.679370   -2.428807   -0.506267
      7          7           0        1.106771   -1.192914   -0.839745
      8          6           0       -3.875233   -2.591303    2.605788
      9          6           0       -4.468574   -1.396061    1.807481
     10          6           0       -3.613352   -1.030159    0.625731
     11          6           0       -2.422576   -0.327633    0.546805
     12          7           0       -3.847158   -1.478135   -0.681442
     13          6           0       -2.841855   -1.048029   -1.500558
     14          7           0       -1.954783   -0.325533   -0.782836
     15          1           0        4.179130   -2.257084    2.287182
     16          1           0        5.312691   -3.594840    2.025588
     17          1           0        3.577108   -3.920339    2.106548
     18          1           0        5.038622   -2.313115   -0.113347
     19          1           0        4.436530   -3.954967   -0.289439
     20          1           0        3.118419   -0.329947   -0.862450
     21          1           0        1.687680   -4.171819    0.143236
     22          1           0       -0.341532   -2.774274   -0.530678
     23          1           0       -3.801085   -3.492753    1.984906
     24          1           0       -2.877272   -2.351391    2.991613
     25          1           0       -4.520107   -2.824962    3.459309
     26          1           0       -4.556619   -0.527589    2.469834
     27          1           0       -5.486494   -1.638808    1.476263
     28          1           0       -1.897554    0.173209    1.344785
     29          1           0       -4.654609   -2.017007   -0.976676
     30          1           0       -2.801820   -1.247180   -2.560026
     31          8           0        1.031733    1.172745   -2.826718
     32          1           0        1.283734    2.115126   -2.870491
     33          1           0        1.207761    0.722099   -3.673980
     34          6           0        2.821524    3.581591    2.533572
     35          1           0        2.814869    4.648378    2.786995
     36          1           0        2.388377    3.030888    3.378168
     37          1           0        3.868655    3.274138    2.434740
     38          6           0        2.046905    3.310568    1.226649
     39          1           0        2.087645    2.239628    0.982811
     40          1           0        2.523574    3.852965    0.398976
     41          6           0        0.571082    3.758105    1.356163
     42          1           0        0.527066    4.841534    1.520668
     43          1           0        0.131751    3.289366    2.250591
     44          6           0       -0.311841    3.394151    0.178021
     45          8           0       -0.202676    2.285195   -0.465962
     46          7           0       -1.272680    4.265683   -0.181823
     47          1           0       -1.923333    4.043794   -0.929111
     48          1           0       -1.386392    5.153134    0.295630
     49         30           0       -0.083961    0.452741   -1.220576
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1924213      0.1766915      0.1227412
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1928.7238054160 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12427 LenP2D=   47729.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.83D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999945   -0.004831   -0.006097   -0.007066 Ang=  -1.20 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.07950852     A.U. after   11 cycles
            NFock= 11  Conv=0.54D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12427 LenP2D=   47729.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000030935   -0.000056775   -0.000040802
      3        6           0.000545197   -0.000384337   -0.000228521
      4        6           0.000926925    0.000266014   -0.001215151
      5        7           0.000419203   -0.000147726    0.000249945
      6        6           0.002959969   -0.000346911   -0.001817785
      7        7          -0.002509051   -0.004718123    0.004051279
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000373940    0.000668601    0.000061011
     10        6          -0.001238979    0.002250451    0.000422233
     11        6          -0.000292560   -0.004280364   -0.000169966
     12        7           0.000142820   -0.000561387   -0.000171849
     13        6           0.000677909   -0.002473702   -0.000984330
     14        7          -0.003160052    0.002439804   -0.002503547
     15        1          -0.000045477    0.000306157   -0.000093585
     16        1          -0.000319744    0.000161167   -0.000029081
     17        1          -0.000035490    0.000000359    0.000076940
     18        1          -0.000083729   -0.000215287    0.000439553
     19        1          -0.000170416   -0.000213473   -0.000636071
     20        1           0.000307859    0.000024889    0.000295020
     21        1          -0.000070547    0.000198892    0.000252596
     22        1          -0.000333896   -0.000300483    0.000251776
     23        1           0.000009294   -0.000102028    0.000067460
     24        1           0.000050897   -0.000033459    0.000013241
     25        1           0.000030759    0.000100406    0.000132142
     26        1          -0.000005863   -0.000108259   -0.000100691
     27        1          -0.000031668    0.000053230   -0.000024035
     28        1           0.000038845   -0.000206478   -0.000348843
     29        1           0.000113574    0.000236575   -0.000160813
     30        1          -0.000104782   -0.000348068    0.000066672
     31        8           0.007148854   -0.001295549   -0.000587399
     32        1          -0.000024294   -0.000816383    0.000625094
     33        1          -0.002321302    0.002306638   -0.000119284
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000021385   -0.000325963    0.000129470
     36        1           0.000147229    0.000163572    0.000170502
     37        1           0.000073198   -0.000124474    0.000046008
     38        6           0.000096184    0.000266575    0.000438799
     39        1           0.000042274   -0.000094017    0.000423024
     40        1          -0.000078650    0.000034825   -0.000504971
     41        6          -0.000915973    0.000814881   -0.000525042
     42        1           0.000413920   -0.000142564    0.000560854
     43        1           0.000133478    0.000479661   -0.000122081
     44        6           0.003088455   -0.000983177    0.000008833
     45        8          -0.003680493    0.003745372    0.000186208
     46        7           0.000108396   -0.001269340    0.000198615
     47        1          -0.000048343    0.000110436   -0.000425373
     48        1          -0.000314532   -0.000272555   -0.000096660
     49       30          -0.001232842    0.005310560    0.002403561
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.007148854 RMS     0.001335802

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005008190 RMS     0.000856032
 Search for a local minimum.
 Step number   4 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    1    2    3    4
 DE= -1.45D-03 DEPred=-1.30D-03 R= 1.12D+00
 TightC=F SS=  1.41D+00  RLast= 2.37D-01 DXNew= 8.4853D-01 7.1189D-01
 Trust test= 1.12D+00 RLast= 2.37D-01 DXMaxT set to 7.12D-01
 ITU=  1  1  1  0
     Eigenvalues ---    0.00230   0.00230   0.00230   0.00235   0.00426
     Eigenvalues ---    0.00569   0.00732   0.00769   0.01181   0.01262
     Eigenvalues ---    0.01403   0.01421   0.01432   0.01869   0.01880
     Eigenvalues ---    0.01902   0.01916   0.01991   0.02086   0.02128
     Eigenvalues ---    0.02209   0.02265   0.02295   0.02336   0.02413
     Eigenvalues ---    0.02420   0.02426   0.02622   0.03195   0.03628
     Eigenvalues ---    0.03824   0.04088   0.04243   0.04780   0.04803
     Eigenvalues ---    0.05244   0.05305   0.05330   0.05354   0.05362
     Eigenvalues ---    0.05392   0.05440   0.05460   0.05541   0.05566
     Eigenvalues ---    0.07649   0.07961   0.09276   0.09301   0.09607
     Eigenvalues ---    0.09703   0.10613   0.12015   0.12459   0.12811
     Eigenvalues ---    0.12919   0.13083   0.15314   0.15891   0.15908
     Eigenvalues ---    0.15990   0.15994   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16019   0.16443   0.19753
     Eigenvalues ---    0.21910   0.21935   0.22263   0.22343   0.22748
     Eigenvalues ---    0.23015   0.23504   0.24115   0.24646   0.24823
     Eigenvalues ---    0.24871   0.27224   0.27357   0.27736   0.28332
     Eigenvalues ---    0.29293   0.30368   0.31879   0.32076   0.33438
     Eigenvalues ---    0.33563   0.33832   0.33860   0.33864   0.33928
     Eigenvalues ---    0.33945   0.33962   0.33967   0.34047   0.34074
     Eigenvalues ---    0.34122   0.34166   0.34173   0.34183   0.34192
     Eigenvalues ---    0.34221   0.36183   0.36270   0.36340   0.36412
     Eigenvalues ---    0.39466   0.40564   0.42784   0.43096   0.44931
     Eigenvalues ---    0.45095   0.45130   0.45170   0.45349   0.45622
     Eigenvalues ---    0.50301   0.50799   0.51433   0.51756   0.53432
     Eigenvalues ---    0.53691   0.56078   0.704201000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     4    3
 RFO step:  Lambda=-5.73445507D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.26026   -0.26026
 Iteration  1 RMS(Cart)=  0.08123101 RMS(Int)=  0.00118042
 Iteration  2 RMS(Cart)=  0.00279637 RMS(Int)=  0.00032696
 Iteration  3 RMS(Cart)=  0.00000071 RMS(Int)=  0.00032696
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00005   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00007   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00001   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00041   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00012   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00001   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851   0.00038   0.00000   0.00000   0.00000  -5.43851
   Y34       -6.71216   0.00007   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00068   0.00000   0.00000   0.00000   4.72043
    R1        2.93596   0.00004   0.00002   0.00019   0.00022   2.93617
    R2        2.07228  -0.00032   0.00018  -0.00080  -0.00055   2.07173
    R3        2.06822   0.00034  -0.00023   0.00085   0.00052   2.06874
    R4        2.07425   0.00000   0.00005  -0.00001   0.00008   2.07433
    R5        2.83877   0.00058   0.00024   0.00128   0.00163   2.84040
    R6        2.06886   0.00006  -0.00012   0.00008  -0.00004   2.06882
    R7        2.07613   0.00012   0.00001   0.00032   0.00034   2.07647
    R8        2.61975  -0.00034   0.00019  -0.00114  -0.00093   2.61883
    R9        2.65180   0.00081   0.00008   0.00170   0.00176   2.65356
   R10        2.67355  -0.00198   0.00098  -0.00411  -0.00304   2.67050
   R11        2.03735  -0.00026   0.00018  -0.00069  -0.00051   2.03685
   R12        2.57125   0.00032  -0.00032   0.00131   0.00104   2.57228
   R13        1.91636   0.00026  -0.00018   0.00038   0.00021   1.91657
   R14        2.55030  -0.00027   0.00045  -0.00022   0.00028   2.55058
   R15        2.03721  -0.00041   0.00026  -0.00096  -0.00070   2.03651
   R16        3.90541  -0.00488   0.01896  -0.00618   0.01289   3.91830
   R17        2.93848  -0.00017   0.00008  -0.00050  -0.00041   2.93807
   R18        2.07320  -0.00012   0.00008  -0.00032  -0.00030   2.07289
   R19        2.07211  -0.00004   0.00002  -0.00013   0.00010   2.07221
   R20        2.06919   0.00014  -0.00004   0.00039   0.00019   2.06938
   R21        2.84203   0.00026  -0.00002   0.00093   0.00106   2.84309
   R22        2.07070   0.00003  -0.00005   0.00004  -0.00001   2.07069
   R23        2.07422  -0.00001  -0.00004  -0.00002  -0.00006   2.07416
   R24        2.61692   0.00069  -0.00032   0.00195   0.00191   2.61883
   R25        2.64835   0.00056  -0.00018   0.00054   0.00034   2.64869
   R26        2.66363  -0.00071   0.00102  -0.00055   0.00057   2.66420
   R27        2.03816  -0.00018   0.00014  -0.00039  -0.00024   2.03791
   R28        2.58179  -0.00016  -0.00015  -0.00030  -0.00049   2.58131
   R29        1.91742   0.00026  -0.00011   0.00044   0.00033   1.91775
   R30        2.55220  -0.00098   0.00036  -0.00151  -0.00117   2.55102
   R31        2.03857  -0.00013   0.00005  -0.00029  -0.00024   2.03833
   R32        3.91739  -0.00501   0.01856  -0.00632   0.01247   3.92986
   R33        1.84527   0.00075  -0.00029   0.00107   0.00079   1.84606
   R34        1.84374   0.00161  -0.00078   0.00212   0.00137   1.84511
   R35        3.93811  -0.00269   0.00441  -0.01429  -0.00986   3.92824
   R36        2.07207   0.00035  -0.00018   0.00080   0.00046   2.07253
   R37        2.07374   0.00027  -0.00017   0.00056   0.00051   2.07425
   R38        2.07076  -0.00011   0.00005  -0.00033  -0.00033   2.07043
   R39        2.91627  -0.00013   0.00027  -0.00024   0.00023   2.91650
   R40        2.07700  -0.00018   0.00013  -0.00045  -0.00031   2.07669
   R41        2.07565   0.00040  -0.00050   0.00073   0.00024   2.07589
   R42        2.92457   0.00006  -0.00005   0.00110   0.00111   2.92568
   R43        2.07252   0.00022  -0.00015   0.00043   0.00029   2.07281
   R44        2.08104   0.00015  -0.00018   0.00027   0.00010   2.08115
   R45        2.86593   0.00002  -0.00079  -0.00001  -0.00070   2.86523
   R46        2.43211   0.00117  -0.00008   0.00098   0.00105   2.43316
   R47        2.54396   0.00089   0.00026   0.00138   0.00166   2.54562
   R48        3.75168  -0.00226   0.00338  -0.01070  -0.00717   3.74450
   R49        1.91882   0.00031  -0.00016   0.00049   0.00035   1.91916
   R50        1.91643   0.00017  -0.00012   0.00023   0.00012   1.91655
    A1        1.94097   0.00011  -0.00001   0.00072   0.00067   1.94164
    A2        1.91851  -0.00022   0.00046  -0.00120  -0.00068   1.91782
    A3        1.95116   0.00014  -0.00030   0.00077   0.00045   1.95161
    A4        1.88533   0.00004  -0.00001   0.00001   0.00002   1.88536
    A5        1.88941  -0.00008  -0.00014  -0.00002  -0.00023   1.88919
    A6        1.87606   0.00001   0.00000  -0.00032  -0.00027   1.87579
    A7        1.95722   0.00163   0.00031   0.00587   0.00645   1.96367
    A8        1.91992  -0.00052   0.00059  -0.00276  -0.00224   1.91768
    A9        1.90663  -0.00027  -0.00103   0.00113  -0.00001   1.90662
   A10        1.89982  -0.00040   0.00051  -0.00106  -0.00063   1.89918
   A11        1.91874  -0.00070  -0.00036  -0.00194  -0.00237   1.91637
   A12        1.85895   0.00017  -0.00002  -0.00166  -0.00166   1.85729
   A13        2.32409  -0.00065   0.00212  -0.00247  -0.00037   2.32372
   A14        2.13048   0.00062  -0.00174   0.00308   0.00140   2.13188
   A15        1.82666   0.00004  -0.00034   0.00001  -0.00041   1.82624
   A16        1.91362  -0.00025   0.00074  -0.00004   0.00076   1.91438
   A17        2.23578   0.00027  -0.00069   0.00044  -0.00035   2.23543
   A18        2.13372  -0.00003  -0.00006  -0.00056  -0.00071   2.13302
   A19        1.91340  -0.00025  -0.00003  -0.00041  -0.00045   1.91295
   A20        2.18189   0.00001   0.00003  -0.00074  -0.00072   2.18117
   A21        2.18788   0.00024   0.00000   0.00110   0.00108   2.18896
   A22        1.91614  -0.00091   0.00096  -0.00211  -0.00109   1.91505
   A23        2.16789   0.00056  -0.00043   0.00158   0.00111   2.16900
   A24        2.19911   0.00035  -0.00053   0.00051  -0.00006   2.19905
   A25        1.85489   0.00136  -0.00132   0.00265   0.00118   1.85607
   A26        2.21043   0.00202   0.00928   0.01305   0.02214   2.23257
   A27        2.20469  -0.00324  -0.00712  -0.01107  -0.01845   2.18624
   A28        1.94640  -0.00002  -0.00011  -0.00018  -0.00026   1.94614
   A29        1.93879  -0.00006  -0.00007  -0.00043  -0.00062   1.93817
   A30        1.91716   0.00015   0.00015   0.00097   0.00120   1.91837
   A31        1.89378   0.00003  -0.00011   0.00002  -0.00019   1.89360
   A32        1.88137  -0.00005   0.00005  -0.00013   0.00007   1.88144
   A33        1.88433  -0.00005   0.00010  -0.00026  -0.00020   1.88413
   A34        1.95350   0.00102  -0.00028   0.00489   0.00500   1.95850
   A35        1.90662  -0.00018  -0.00013   0.00062   0.00049   1.90711
   A36        1.91643  -0.00031   0.00000  -0.00215  -0.00240   1.91403
   A37        1.90481  -0.00039   0.00013  -0.00128  -0.00126   1.90355
   A38        1.92203  -0.00033   0.00019  -0.00175  -0.00166   1.92037
   A39        1.85789   0.00014   0.00011  -0.00059  -0.00044   1.85745
   A40        2.28788   0.00037  -0.00034   0.00311   0.00323   2.29111
   A41        2.16551  -0.00041   0.00047  -0.00178  -0.00169   2.16382
   A42        1.82601   0.00008  -0.00023   0.00134   0.00059   1.82661
   A43        1.91760  -0.00094   0.00080  -0.00206  -0.00222   1.91538
   A44        2.22937   0.00073  -0.00109   0.00248   0.00133   2.23070
   A45        2.13611   0.00022   0.00029   0.00024   0.00049   2.13660
   A46        1.91328  -0.00004  -0.00006  -0.00038  -0.00064   1.91264
   A47        2.18209   0.00012   0.00006   0.00064   0.00077   2.18286
   A48        2.18745  -0.00008   0.00002   0.00002   0.00011   2.18755
   A49        1.91039  -0.00045   0.00083  -0.00016   0.00040   1.91078
   A50        2.16278   0.00050  -0.00075   0.00169   0.00093   2.16371
   A51        2.20968  -0.00003  -0.00008  -0.00091  -0.00099   2.20869
   A52        1.85722   0.00138  -0.00137   0.00299   0.00093   1.85815
   A53        2.09355  -0.00147  -0.00310  -0.00348  -0.00564   2.08791
   A54        2.32045   0.00018   0.00376   0.00376   0.00711   2.32755
   A55        1.93935   0.00073  -0.00069   0.00805   0.00544   1.94480
   A56        2.10151  -0.00055   0.00107   0.00257   0.00173   2.10325
   A57        2.22219   0.00004   0.00297   0.00704   0.00811   2.23031
   A58        1.88385   0.00001   0.00022  -0.00005   0.00020   1.88405
   A59        1.87509  -0.00008  -0.00002  -0.00033  -0.00020   1.87488
   A60        1.94287   0.00007  -0.00045   0.00010  -0.00032   1.94255
   A61        1.88157   0.00001   0.00007   0.00024   0.00028   1.88185
   A62        1.94501  -0.00011   0.00010  -0.00073  -0.00076   1.94425
   A63        1.93264   0.00010   0.00010   0.00076   0.00083   1.93347
   A64        1.91814   0.00001   0.00074  -0.00001   0.00082   1.91896
   A65        1.91091  -0.00012  -0.00004  -0.00124  -0.00142   1.90950
   A66        1.93586   0.00018  -0.00148   0.00258   0.00116   1.93702
   A67        1.87329   0.00005  -0.00024  -0.00025  -0.00048   1.87281
   A68        1.91312  -0.00005   0.00106   0.00021   0.00125   1.91437
   A69        1.91145  -0.00008   0.00001  -0.00140  -0.00141   1.91004
   A70        1.91399   0.00009  -0.00155   0.00116  -0.00049   1.91349
   A71        1.90214   0.00004   0.00000   0.00098   0.00102   1.90316
   A72        2.00508   0.00019   0.00147  -0.00171  -0.00013   2.00495
   A73        1.85735  -0.00005   0.00018  -0.00052  -0.00032   1.85702
   A74        1.90734  -0.00023  -0.00107  -0.00053  -0.00169   1.90565
   A75        1.87187  -0.00005   0.00096   0.00068   0.00167   1.87354
   A76        2.14850  -0.00197   0.00415  -0.00890  -0.00439   2.14412
   A77        2.05761   0.00013  -0.00143   0.00254   0.00045   2.05805
   A78        2.07672   0.00185  -0.00271   0.00747   0.00416   2.08088
   A79        2.10902  -0.00014  -0.00045  -0.00073  -0.00133   2.10769
   A80        2.11848  -0.00003   0.00088   0.00031   0.00105   2.11953
   A81        2.05541   0.00018  -0.00027   0.00096   0.00055   2.05596
   A82        1.75392   0.00103   0.00496   0.01629   0.02188   1.77581
   A83        1.67969   0.00139   0.00667   0.01895   0.02724   1.70693
   A84        2.34535  -0.00150  -0.01130  -0.02619  -0.03754   2.30780
   A85        2.45849  -0.00393  -0.01386  -0.04370  -0.05825   2.40024
   A86        1.78473   0.00084   0.00307   0.00822   0.01127   1.79600
   A87        1.57686   0.00053   0.00197   0.00426   0.00657   1.58343
   A88        3.03605  -0.00126  -0.01185  -0.03333  -0.04610   2.98995
   A89        3.23474  -0.00145   0.00930   0.03860   0.04719   3.28193
    D1       -1.04372  -0.00011  -0.00032  -0.00183  -0.00209  -1.04582
    D2        1.07316   0.00012   0.00094  -0.00115  -0.00012   1.07305
    D3        3.10780  -0.00013   0.00066  -0.00408  -0.00340   3.10440
    D4       -3.13077  -0.00008  -0.00060  -0.00152  -0.00211  -3.13288
    D5       -1.01388   0.00015   0.00067  -0.00084  -0.00013  -1.01401
    D6        1.02075  -0.00010   0.00038  -0.00377  -0.00341   1.01734
    D7        1.07046  -0.00004  -0.00071  -0.00081  -0.00160   1.06885
    D8       -3.09584   0.00019   0.00055  -0.00013   0.00038  -3.09547
    D9       -1.06121  -0.00006   0.00026  -0.00307  -0.00291  -1.06411
   D10        1.86083   0.00061   0.00640   0.05534   0.06181   1.92264
   D11       -1.20259   0.00032   0.00553   0.04286   0.04836  -1.15423
   D12       -0.26758   0.00047   0.00510   0.05570   0.06084  -0.20674
   D13        2.95219   0.00018   0.00423   0.04323   0.04739   2.99958
   D14       -2.29762   0.00088   0.00504   0.05940   0.06451  -2.23310
   D15        0.92215   0.00060   0.00417   0.04692   0.05106   0.97322
   D16       -3.06746  -0.00084  -0.00216  -0.02507  -0.02735  -3.09480
   D17        0.08590  -0.00022  -0.00075  -0.00992  -0.01055   0.07534
   D18        0.00567  -0.00056  -0.00147  -0.01402  -0.01552  -0.00984
   D19       -3.12416   0.00006  -0.00006   0.00113   0.00128  -3.12288
   D20        3.07241   0.00060   0.00184   0.02174   0.02365   3.09605
   D21       -0.07545   0.00028   0.00101   0.01367   0.01478  -0.06068
   D22       -0.01027   0.00043   0.00106   0.01249   0.01353   0.00326
   D23        3.12506   0.00010   0.00022   0.00441   0.00466   3.12972
   D24        0.00086   0.00050   0.00137   0.01064   0.01206   0.01292
   D25        2.97661   0.00099   0.00527   0.03813   0.04414   3.02075
   D26        3.13151  -0.00007   0.00005  -0.00345  -0.00356   3.12795
   D27       -0.17593   0.00042   0.00396   0.02404   0.02852  -0.14741
   D28        0.01134  -0.00013  -0.00023  -0.00633  -0.00652   0.00482
   D29       -3.13958  -0.00043  -0.00180  -0.00904  -0.01070   3.13291
   D30       -3.12396   0.00020   0.00061   0.00179   0.00241  -3.12155
   D31        0.00831  -0.00010  -0.00096  -0.00093  -0.00177   0.00654
   D32       -0.00742  -0.00023  -0.00069  -0.00255  -0.00329  -0.01070
   D33       -2.98388  -0.00136  -0.00682  -0.03290  -0.03920  -3.02309
   D34       -3.13948   0.00007   0.00092   0.00021   0.00098  -3.13850
   D35        0.16724  -0.00106  -0.00521  -0.03013  -0.03494   0.13230
   D36       -2.86272  -0.00208  -0.00499  -0.02990  -0.03452  -2.89725
   D37        0.89908   0.00117   0.00516   0.00242   0.00713   0.90621
   D38       -0.78749  -0.00062  -0.00233  -0.01665  -0.01912  -0.80662
   D39        0.08091  -0.00093   0.00080   0.00482   0.00606   0.08697
   D40       -2.44048   0.00232   0.01095   0.03715   0.04771  -2.39276
   D41        2.15614   0.00052   0.00346   0.01807   0.02146   2.17760
   D42       -1.06224   0.00002   0.00042   0.00512   0.00574  -1.05650
   D43        3.10935  -0.00003   0.00053   0.00314   0.00374   3.11309
   D44        1.07799   0.00008   0.00047   0.00471   0.00535   1.08333
   D45        1.05272   0.00000   0.00016   0.00472   0.00490   1.05761
   D46       -1.05888  -0.00005   0.00026   0.00274   0.00289  -1.05598
   D47       -3.09024   0.00006   0.00021   0.00432   0.00450  -3.08574
   D48        3.13626   0.00000   0.00033   0.00475   0.00503   3.14129
   D49        1.02467  -0.00005   0.00043   0.00277   0.00302   1.02770
   D50       -1.00670   0.00006   0.00038   0.00435   0.00463  -1.00206
   D51       -1.34826  -0.00028   0.00141  -0.02418  -0.02299  -1.37124
   D52        1.68503   0.00029  -0.00003   0.01405   0.01384   1.69887
   D53        0.76439  -0.00011   0.00115  -0.02110  -0.01998   0.74440
   D54       -2.48551   0.00046  -0.00029   0.01713   0.01684  -2.46867
   D55        2.79789  -0.00035   0.00147  -0.02356  -0.02219   2.77571
   D56       -0.45200   0.00021   0.00003   0.01467   0.01464  -0.43737
   D57        3.06824  -0.00081  -0.00040  -0.03060  -0.03079   3.03745
   D58       -0.08862   0.00023  -0.00049   0.01858   0.01816  -0.07046
   D59        0.01931  -0.00126   0.00079  -0.06313  -0.06220  -0.04289
   D60       -3.13755  -0.00022   0.00071  -0.01395  -0.01325   3.13238
   D61       -3.06602   0.00008   0.00091   0.00232   0.00319  -3.06282
   D62        0.10373  -0.00006   0.00020  -0.00850  -0.00833   0.09541
   D63       -0.00873   0.00054  -0.00023   0.03223   0.03198   0.02326
   D64       -3.12216   0.00040  -0.00094   0.02140   0.02046  -3.10170
   D65       -0.02300   0.00151  -0.00106   0.07149   0.07029   0.04728
   D66       -3.01968   0.00092   0.00314   0.05141   0.05439  -2.96530
   D67        3.13289   0.00053  -0.00097   0.02540   0.02447  -3.12583
   D68        0.13621  -0.00005   0.00323   0.00533   0.00857   0.14478
   D69       -0.00545   0.00039  -0.00043   0.01156   0.01110   0.00565
   D70       -3.12081  -0.00017  -0.00079  -0.01238  -0.01312  -3.13393
   D71        3.10788   0.00054   0.00028   0.02244   0.02267   3.13055
   D72       -0.00748  -0.00002  -0.00008  -0.00150  -0.00155  -0.00903
   D73        0.01711  -0.00113   0.00089  -0.04987  -0.04894  -0.03184
   D74        2.98691  -0.00061  -0.00489  -0.02695  -0.03158   2.95533
   D75        3.13159  -0.00054   0.00125  -0.02507  -0.02391   3.10768
   D76       -0.18180  -0.00003  -0.00454  -0.00216  -0.00654  -0.18834
   D77        1.48298  -0.00041  -0.01296  -0.01611  -0.02882   1.45416
   D78       -2.81496   0.00056  -0.00383   0.00778   0.00386  -2.81110
   D79       -0.96371   0.00029  -0.00430   0.00064  -0.00381  -0.96752
   D80       -1.46821  -0.00123  -0.00677  -0.04212  -0.04871  -1.51691
   D81        0.51703  -0.00026   0.00236  -0.01823  -0.01603   0.50101
   D82        2.36829  -0.00053   0.00189  -0.02537  -0.02370   2.34459
   D83       -2.30286   0.00079   0.00674   0.01450   0.02080  -2.28206
   D84        1.97105  -0.00020  -0.00231  -0.00993  -0.01185   1.95920
   D85        0.04928  -0.00048  -0.00371  -0.00912  -0.01260   0.03668
   D86        1.07279  -0.00059  -0.00987  -0.08782  -0.09825   0.97454
   D87       -0.93649  -0.00158  -0.01893  -0.11225  -0.13090  -1.06738
   D88       -2.85825  -0.00186  -0.02032  -0.11144  -0.13165  -2.98990
   D89        3.11925   0.00002  -0.00043   0.00928   0.00889   3.12814
   D90        1.06575   0.00002  -0.00055   0.01032   0.00983   1.07557
   D91       -1.04565   0.00008   0.00042   0.01123   0.01177  -1.03388
   D92       -1.05979  -0.00001  -0.00040   0.00879   0.00840  -1.05139
   D93       -3.11329  -0.00001  -0.00052   0.00983   0.00934  -3.10395
   D94        1.05850   0.00006   0.00045   0.01074   0.01128   1.06978
   D95        1.03452   0.00000  -0.00018   0.00912   0.00880   1.04332
   D96       -1.01898   0.00000  -0.00030   0.01017   0.00974  -1.00924
   D97       -3.13038   0.00007   0.00068   0.01107   0.01169  -3.11869
   D98        1.09807  -0.00030   0.00225  -0.09910  -0.09698   1.00109
   D99       -0.92871  -0.00031   0.00290  -0.09969  -0.09690  -1.02561
   D100      -3.02919  -0.00040   0.00069  -0.10014  -0.09971  -3.12890
   D101      -3.06388  -0.00020   0.00293  -0.09730  -0.09435   3.12495
   D102       1.19252  -0.00022   0.00358  -0.09788  -0.09427   1.09825
   D103      -0.90796  -0.00031   0.00136  -0.09833  -0.09708  -1.00505
   D104      -1.01301  -0.00021   0.00326  -0.09830  -0.09503  -1.10804
   D105      -3.03979  -0.00023   0.00391  -0.09888  -0.09495  -3.13474
   D106       1.14291  -0.00032   0.00169  -0.09933  -0.09776   1.04515
   D107       0.65709  -0.00001   0.00145   0.02633   0.02814   0.68523
   D108      -2.51323   0.00063   0.00223   0.07222   0.07443  -2.43880
   D109       2.81654   0.00005  -0.00037   0.02620   0.02605   2.84259
   D110      -0.35378   0.00069   0.00041   0.07209   0.07235  -0.28143
   D111      -1.45999  -0.00015  -0.00019   0.02568   0.02570  -1.43430
   D112       1.65287   0.00049   0.00060   0.07158   0.07199   1.72486
   D113      -0.00397   0.00024   0.00168  -0.03042  -0.02917  -0.03314
   D114       2.00693   0.00144  -0.00028  -0.02956  -0.02873   1.97821
   D115      -1.77640  -0.00235  -0.01227  -0.06762  -0.07906  -1.85546
   D116      -3.02998   0.00036   0.01055  -0.05143  -0.04196  -3.07194
   D117      -1.01908   0.00156   0.00859  -0.05057  -0.04152  -1.06060
   D118       1.48078  -0.00223  -0.00340  -0.08863  -0.09185   1.38892
   D119      -3.07950  -0.00050  -0.00380  -0.03355  -0.03728  -3.11678
   D120       0.03625   0.00003   0.00169  -0.00843  -0.00667   0.02958
   D121       0.03458   0.00005  -0.00292   0.01013   0.00715   0.04173
   D122      -3.13285   0.00058   0.00257   0.03525   0.03775  -3.09510
         Item               Value     Threshold  Converged?
 Maximum Force            0.004998     0.000450     NO 
 RMS     Force            0.000869     0.000300     NO 
 Maximum Displacement     0.314620     0.001800     NO 
 RMS     Displacement     0.081223     0.001200     NO 
 Predicted change in Energy=-1.399256D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -3.983020    3.050299    0.297343
      3          6           0       -2.678484    2.427783   -0.114843
      4          6           0       -2.334669    1.168636   -0.580512
      5          7           0       -1.456872    3.111602   -0.005996
      6          6           0       -0.439836    2.294281   -0.393903
      7          7           0       -0.935302    1.094275   -0.762976
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.670883    1.076610    1.763076
     10          6           0        3.809166    0.730475    0.579374
     11          6           0        2.612250    0.037522    0.491486
     12          7           0        4.068129    1.158504   -0.729935
     13          6           0        3.051278    0.761449   -1.551053
     14          7           0        2.126023    0.092608   -0.830703
     15          1           0       -3.958855    2.374363    2.393342
     16          1           0       -5.029956    3.752081    2.080884
     17          1           0       -3.282010    4.002283    2.165283
     18          1           0       -4.801547    2.392474   -0.012177
     19          1           0       -4.128059    3.999176   -0.237455
     20          1           0       -2.988954    0.344062   -0.812367
     21          1           0       -1.353987    4.072558    0.301553
     22          1           0        0.598270    2.583156   -0.410471
     23          1           0        4.057420    3.189132    1.941511
     24          1           0        3.110007    2.072252    2.953367
     25          1           0        4.765906    2.505685    3.413835
     26          1           0        4.737133    0.205504    2.424497
     27          1           0        5.694667    1.293572    1.432140
     28          1           0        2.074949   -0.457198    1.284924
     29          1           0        4.893328    1.671205   -1.023304
     30          1           0        3.018260    0.962844   -2.610210
     31          8           0       -0.886358   -1.180280   -2.911079
     32          1           0       -1.172888   -2.109581   -3.003897
     33          1           0       -1.098583   -0.660102   -3.709645
     34          6           0       -2.877938   -3.551925    2.497945
     35          1           0       -2.905815   -4.626150    2.717256
     36          1           0       -2.444367   -3.040428    3.366976
     37          1           0       -3.913977   -3.211906    2.391171
     38          6           0       -2.071636   -3.262577    1.214174
     39          1           0       -2.069565   -2.183149    1.008030
     40          1           0       -2.554598   -3.757324    0.360534
     41          6           0       -0.615344   -3.770802    1.347789
     42          1           0       -0.618749   -4.844859    1.570384
     43          1           0       -0.139776   -3.276233    2.209235
     44          6           0        0.262801   -3.515348    0.138443
     45          8           0        0.210427   -2.425385   -0.544985
     46          7           0        1.116179   -4.487306   -0.237952
     47          1           0        1.739476   -4.353791   -1.028566
     48          1           0        1.156695   -5.374538    0.251708
     49         30           0        0.199875   -0.572173   -1.246313
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553757   0.000000
     3  C    2.541971   1.503076   0.000000
     4  C    3.654932   2.651103   1.385823   0.000000
     5  N    3.191785   2.545034   1.404206   2.208102   0.000000
     6  C    4.368363   3.688298   2.259921   2.211853   1.361194
     7  N    4.624608   3.773445   2.288450   1.413170   2.216904
     8  C    8.270345   8.440736   7.300832   7.258974   6.188120
     9  C    9.013675   8.996324   7.704897   7.387735   6.694788
    10  C    8.375945   8.135065   6.741839   6.267698   5.808922
    11  C    7.551544   7.253420   5.837196   5.186580   5.123984
    12  N    8.789769   8.333978   6.892474   6.404549   5.904601
    13  C    8.276371   7.624746   6.137552   5.487821   5.313552
    14  N    7.462966   6.880467   5.389693   4.595455   4.757269
    15  H    1.096313   2.202427   2.816594   3.596605   3.544047
    16  H    1.094730   2.183940   3.479139   4.584953   4.187149
    17  H    1.097690   2.210630   2.835890   4.057881   2.973027
    18  H    2.183863   1.094771   2.125837   2.811809   3.421116
    19  H    2.178726   1.098823   2.141396   3.368366   2.824288
    20  H    4.111474   3.089230   2.219194   1.077853   3.264474
    21  H    3.201155   2.820787   2.152432   3.189442   1.014203
    22  H    5.220400   4.659124   3.293729   3.260661   2.160199
    23  H    8.121144   8.207998   7.083830   7.162528   5.848607
    24  H    7.364260   7.636889   6.561018   6.553573   5.540258
    25  H    9.005134   9.303377   8.238725   8.255948   7.126383
    26  H    9.349112   9.415876   8.147279   7.743907   7.260744
    27  H    9.970302   9.901085   8.590067   8.278685   7.517844
    28  H    7.220251   7.069430   5.733899   5.056473   5.184262
    29  H    9.539641   9.079403   7.663554   7.258966   6.590501
    30  H    8.678907   7.863158   6.389507   5.728514   5.605880
    31  O    7.258253   6.146632   4.903954   3.612001   5.213947
    32  H    7.812668   6.739392   5.585797   4.239014   6.027339
    33  H    7.428782   6.176003   4.995370   3.829317   5.298221
    34  C    6.993308   7.046504   6.528656   5.661779   7.258908
    35  H    8.066897   8.120605   7.604632   6.691863   8.329967
    36  H    6.729468   6.991928   6.486849   5.771561   7.085165
    37  H    6.545623   6.603340   6.293857   5.523972   7.195175
    38  C    6.892530   6.659307   5.874925   4.788083   6.518966
    39  H    5.898427   5.617417   4.784592   3.718630   5.425683
    40  H    7.371542   6.956157   6.204585   5.019863   6.965737
    41  C    7.887689   7.679329   6.694646   5.574269   7.064587
    42  H    8.853656   8.675971   7.744277   6.613083   8.154306
    43  H    7.673234   7.645317   6.661995   5.688331   6.888137
    44  C    8.252999   7.820484   6.635972   5.404023   6.847964
    45  O    7.533380   6.948210   5.664280   4.404062   5.807635
    46  N    9.583484   9.116132   7.888795   6.634410   8.026071
    47  H   10.025681   9.451219   8.145122   6.877253   8.185010
    48  H   10.251855   9.868974   8.701676   7.462932   8.883227
    49  Zn   6.531966   5.744719   4.308702   3.146049   4.225328
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349709   0.000000
     8  C    5.428007   6.161224   0.000000
     9  C    5.679324   6.149029   1.554759   0.000000
    10  C    4.631066   4.944111   2.539579   1.504498   0.000000
    11  C    3.897705   3.908393   3.405995   2.633365   1.385827
    12  N    4.660971   5.003953   3.481278   2.566149   1.401628
    13  C    3.984526   4.077336   4.514252   3.702147   2.261432
    14  N    3.409074   3.221745   4.503016   3.764606   2.286517
    15  H    4.489839   4.554432   8.073139   8.749502   8.144631
    16  H    5.414699   5.649572   9.271189  10.068040   9.461222
    17  H    4.188634   4.747446   7.600812   8.483503   7.968978
    18  H    4.379484   4.146911   9.278732   9.726764   8.789571
    19  H    4.066219   4.348369   8.869820   9.484982   8.622712
    20  H    3.236737   2.186948   8.098914   8.114347   6.949870
    21  H    2.116980   3.190406   6.179012   6.885551   6.156692
    22  H    1.077676   2.166303   4.612617   4.855941   3.836936
    23  H    5.145894   6.052268   1.096928   2.207018   2.821709
    24  H    4.884148   5.579622   1.096568   2.201006   2.815143
    25  H    6.453163   7.207053   1.095071   2.185473   3.478633
    26  H    6.253589   6.567072   2.177709   1.095762   2.131008
    27  H    6.478270   6.986755   2.184170   1.097600   2.144622
    28  H    4.088183   3.957598   3.648803   3.052879   2.217178
    29  H    5.406201   5.862896   3.721794   2.857786   2.151502
    30  H    4.317773   4.365799   5.450922   4.676508   3.294385
    31  O    4.313714   3.128952   8.183644   7.604222   6.154851
    32  H    5.171405   3.916997   8.845967   8.186910   6.762146
    33  H    4.489596   3.433273   8.670797   8.139630   6.664488
    34  C    6.963135   5.999551   9.108040   8.885272   8.169285
    35  H    7.978266   6.979843   9.852153   9.530912   8.851833
    36  H    6.827992   6.035690   8.486081   8.375516   7.816464
    37  H    7.081270   6.112638   9.730559   9.616948   8.858438
    38  C    6.010603   4.917575   8.417516   8.036877   7.136615
    39  H    4.966771   3.894166   7.785378   7.525275   6.575138
    40  H    6.454713   5.236641   9.264364   8.805772   7.790105
    41  C    6.312648   5.312879   7.779551   7.184292   6.358321
    42  H    7.406602   6.388904   8.615596   7.942363   7.188385
    43  H    6.156053   5.344927   7.010858   6.502979   5.856987
    44  C    5.876128   4.847333   7.373071   6.569376   5.549608
    45  O    4.766645   3.707860   6.862123   6.122645   4.916763
    46  N    6.959556   5.969781   7.919062   6.899072   5.928360
    47  H    7.024888   6.075064   7.913816   6.773158   5.720040
    48  H    7.859803   6.873979   8.530823   7.500070   6.664394
    49  Zn   3.058168   2.073474   6.163688   5.636028   4.249354
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206367   0.000000
    13  C    2.211059   1.365969   0.000000
    14  N    1.409835   2.217670   1.349944   0.000000
    15  H    7.228922   8.698601   8.203763   7.254421   0.000000
    16  H    8.644505   9.869271   9.351000   8.548516   1.772849
    17  H    7.298166   8.396065   8.026499   7.314937   1.777710
    18  H    7.795118   8.983819   8.166716   7.345107   2.548917
    19  H    7.852250   8.688467   7.984441   7.397754   3.096730
    20  H    5.759122   7.104402   6.099531   5.121187   3.916555
    21  H    5.661151   6.241396   5.813945   5.406707   3.747637
    22  H    3.368961   3.764520   3.261410   2.951856   5.354657
    23  H    3.758156   3.355621   4.370809   4.583004   8.070233
    24  H    3.232452   3.914032   4.691636   4.382510   7.097444
    25  H    4.389782   4.412779   5.534656   5.550497   8.785221
    26  H    2.877478   3.362472   4.353870   4.174562   8.962430
    27  H    3.458870   2.708955   4.021206   4.392948   9.761276
    28  H    1.078417   3.262348   3.237450   2.186498   6.756710
    29  H    3.188546   1.014831   2.121160   3.191714   9.514676
    30  H    3.262144   2.162392   1.078640   2.172565   8.701038
    31  O    5.029985   5.896969   4.596190   3.875906   7.086086
    32  H    5.581669   6.581758   5.310099   4.522745   7.549674
    33  H    5.648582   6.235457   4.888935   4.387821   7.391590
    34  C    6.859458   8.991951   8.375869   7.028666   6.024966
    35  H    7.559956   9.694392   9.095694   7.757196   7.086678
    36  H    6.581154   8.765176   8.297192   6.951610   5.706278
    37  H    7.533872   9.620593   8.935517   7.601440   5.586450
    38  C    5.775095   7.811673   7.076971   5.749707   6.060291
    39  H    5.207456   7.201282   6.437593   5.114975   5.124396
    40  H    6.412046   8.319556   7.449787   6.176507   6.610736
    41  C    5.064973   7.109846   6.510661   5.214102   7.073564
    42  H    5.953236   7.956045   7.392101   6.138206   7.996921
    43  H    4.637379   6.783220   6.373811   5.071899   6.822647
    44  C    4.274043   6.089294   5.377825   4.174709   7.589180
    45  O    3.592901   5.268807   4.386174   3.176702   7.003875
    46  N    4.821243   6.389932   5.746153   4.727236   8.930969
    47  H    4.728205   5.991427   5.306553   4.467554   9.457722
    48  H    5.609503   7.219467   6.670062   5.656934   9.528952
    49  Zn   3.035001   4.269107   3.162580   2.079594   6.262923
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767779   0.000000
    18  H    2.506313   3.105126   0.000000
    19  H    2.499834   2.547343   1.756652   0.000000
    20  H    4.914386   4.725977   2.849876   3.871426   0.000000
    21  H    4.096520   2.682480   3.847957   2.826904   4.220855
    22  H    6.264995   4.868778   5.417842   4.936925   4.247733
    23  H    9.105863   7.387727   9.106747   8.509179   8.082676
    24  H    8.357156   6.723390   8.455157   8.141497   7.373243
    25  H    9.964396   8.280557  10.162998   9.729596   9.092373
    26  H   10.396746   8.876338  10.084971  10.003478   8.377882
    27  H   11.021918   9.405070  10.651955  10.324427   9.019127
    28  H    8.296461   7.025597   7.555746   7.788082   5.539292
    29  H   10.603660   9.079491   9.774109   9.349997   7.996010
    30  H    9.724196   8.469765   8.363193   8.119061   6.300932
    31  O    8.149680   7.639866   6.041267   6.669607   3.339030
    32  H    8.665510   8.277905   6.510458   7.328244   3.757827
    33  H    8.273651   7.811528   6.058171   6.553068   3.602231
    34  C    7.625853   7.572317   6.733265   8.127997   5.113629
    35  H    8.666701   8.654251   7.765609   9.198937   6.096569
    36  H    7.380887   7.193434   6.818460   8.085961   5.405391
    37  H    7.059661   7.245339   6.162219   7.678229   4.874754
    38  C    7.662133   7.426157   6.398121   7.685646   4.237473
    39  H    6.718772   6.408497   5.425944   6.633986   3.247447
    40  H    8.091858   7.999859   6.558026   7.937043   4.287858
    41  C    8.753285   8.258344   7.573623   8.673218   5.218467
    42  H    9.676092   9.258444   8.507602   9.685065   6.182254
    43  H    8.563151   7.927949   7.668183   8.650102   5.509485
    44  C    9.197929   8.555030   7.782844   8.711430   5.135464
    45  O    8.515744   7.801127   6.972484   7.758351   4.239972
    46  N   10.537528   9.858637   9.077546   9.976092   6.365861
    47  H   11.009045  10.258653   9.451461  10.238451   6.668929
    48  H   11.176570  10.549343   9.792689  10.771927   7.142902
    49  Zn   7.557814   6.684920   5.943606   6.375425   3.346106
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556679   0.000000
    23  H    5.723044   4.226671   0.000000
    24  H    5.564224   4.229096   1.780130   0.000000
    25  H    7.042335   5.656900   1.771099   1.772539   0.000000
    26  H    7.520821   5.551619   3.097955   2.532191   2.504086
    27  H    7.660582   5.570593   2.556010   3.098539   2.501785
    28  H    5.765702   3.781362   4.202026   3.202057   4.533452
    29  H    6.822807   4.433367   3.434090   4.376641   4.516724
    30  H    6.104526   3.649742   5.172463   5.673851   6.459392
    31  O    6.175111   4.756113   8.190258   7.806512   9.248727
    32  H    7.012678   5.646648   8.938095   8.445112   9.887226
    33  H    6.209108   4.927736   8.563676   8.341087   9.754918
    34  C    8.079561   7.627720   9.687654   8.227652   9.796011
    35  H    9.160312   8.604381  10.496050   9.006357  10.497790
    36  H    7.821785   7.426401   9.116611   7.560532   9.096680
    37  H    7.998967   7.860809  10.233213   8.807653  10.443996
    38  C    7.426446   6.628760   8.928544   7.637711   9.212130
    39  H    6.336011   5.643328   8.201996   6.980025   8.631149
    40  H    7.921616   7.122971   9.719646   8.531969  10.106320
    41  C    7.947232   6.703515   8.404041   7.113185   8.521777
    42  H    9.037192   7.783336   9.303188   7.978890   9.296414
    43  H    7.688843   6.460651   7.712916   6.302469   7.677718
    44  C    7.759957   6.132341   7.912032   6.873984   8.201158
    45  O    6.737008   5.025335   7.246021   6.393338   7.793593
    46  N    8.925473   7.091504   8.504626   7.562253   8.692409
    47  H    9.074255   7.057310   8.431484   7.682980   8.714736
    48  H    9.775154   8.004699   9.198157   8.158987   9.226232
    49  Zn   5.136527   3.288381   6.260215   5.753187   7.213794
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756570   0.000000
    28  H    2.970695   4.023584   0.000000
    29  H    3.749669   2.610356   4.219156   0.000000
    30  H    5.373673   4.859334   4.251872   2.556546   0.000000
    31  O    7.874797   8.263981   5.186388   6.715611   4.464252
    32  H    8.351972   8.855687   5.627859   7.417282   5.211574
    33  H    8.510733   8.740884   5.920996   6.968101   4.559727
    34  C    8.491936   9.904763   5.964884  10.003642   9.013408
    35  H    9.046836  10.519645   6.651296  10.699304   9.732081
    36  H    7.937146   9.421837   5.606445   9.762982   9.032896
    37  H    9.301694  10.655755   6.684268  10.633534   9.513057
    38  C    7.736395   9.006746   5.006928   8.823789   7.641147
    39  H    7.351407   8.517674   4.498063   8.213662   6.991058
    40  H    8.551801   9.731920   5.760038   9.319632   7.884292
    41  C    6.754208   8.091430   4.268676   8.098333   7.160742
    42  H    7.410880   8.806740   5.156458   8.920163   8.027117
    43  H    5.996088   7.451693   3.702204   7.762641   7.153322
    44  C    6.252235   7.369162   3.735048   7.049240   5.933115
    45  O    6.019176   6.914952   3.270897   6.240225   4.860984
    46  N    6.497878   7.561106   4.413633   7.267111   6.240965
    47  H    6.457304   7.320610   4.544030   6.800544   5.692406
    48  H    6.976920   8.151705   5.107930   8.076545   7.198500
    49  Zn   5.887813   6.391233   3.152187   5.206820   3.487088
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976890   0.000000
    33  H    0.976388   1.613874   0.000000
    34  C    6.232866   5.937829   7.075515   0.000000
    35  H    6.901476   6.485966   7.765351   1.096738   0.000000
    36  H    6.730639   6.562862   7.586544   1.097646   1.774707
    37  H    6.434892   6.151053   7.187357   1.095624   1.767147
    38  C    4.770592   4.464221   5.653645   1.543345   2.194184
    39  H    4.214871   4.111569   5.051627   2.178729   3.096615
    40  H    4.486383   3.992941   5.317812   2.171465   2.536208
    41  C    4.992214   4.691235   5.957148   2.547567   2.802377
    42  H    5.795193   5.358438   6.754342   2.763328   2.567844
    43  H    5.582832   5.441061   6.541911   2.767109   3.119509
    44  C    4.009076   3.729837   4.981323   3.928463   4.233708
    45  O    2.889917   2.838933   3.852895   4.479566   5.019616
    46  N    4.700232   4.306257   5.621860   4.930826   4.992892
    47  H    4.528800   4.173760   5.374579   5.865132   5.973616
    48  H    5.636407   5.165836   6.557782   4.964450   4.810718
    49  Zn   2.078735   2.708727   2.785989   5.689580   6.464513
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772387   0.000000
    38  C    2.196095   2.186803   0.000000
    39  H    2.537721   2.524535   1.098938   0.000000
    40  H    3.092698   2.503772   1.098511   1.769896   0.000000
    41  C    2.820618   3.504567   1.548203   2.179641   2.176134
    42  H    3.133144   3.768124   2.177472   3.083149   2.528632
    43  H    2.589808   3.779131   2.173113   2.522264   3.079044
    44  C    4.240015   4.755242   2.582767   2.823272   2.836479
    45  O    4.767562   5.123508   3.000557   2.769277   3.199905
    46  N    5.269388   5.817337   3.710903   4.124388   3.790207
    47  H    6.208884   6.705224   4.554690   4.834067   4.552411
    48  H    5.302887   5.913205   3.976034   4.600624   4.049806
    49  Zn   5.862314   6.092886   4.295583   3.581573   4.507135
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096886   0.000000
    43  H    1.101296   1.760151   0.000000
    44  C    1.516216   2.143637   2.123069   0.000000
    45  O    2.464678   3.319062   2.903845   1.287571   0.000000
    46  N    2.454817   2.531383   3.005469   1.347082   2.272923
    47  H    3.395897   3.543573   3.895648   2.060453   2.508105
    48  H    2.629351   2.274130   3.148910   2.066026   3.198070
    49  Zn   4.198235   5.182641   4.400922   3.253274   1.981506
                   46         47         48         49
    46  N    0.000000
    47  H    1.015576   0.000000
    48  H    1.014194   1.738004   0.000000
    49  Zn   4.145440   4.088816   5.120769   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.395640   -3.273798    1.633031
      2          6           0        4.264553   -2.980175    0.112912
      3          6           0        2.921934   -2.409729   -0.249306
      4          6           0        2.507423   -1.156515   -0.671373
      5          7           0        1.736970   -3.153479   -0.128925
      6          6           0        0.672946   -2.375489   -0.468678
      7          7           0        1.101809   -1.143977   -0.816772
      8          6           0       -3.795207   -2.662497    2.599954
      9          6           0       -4.430924   -1.459420    1.847796
     10          6           0       -3.617685   -1.041635    0.652969
     11          6           0       -2.457261   -0.290491    0.554401
     12          7           0       -3.890534   -1.446832   -0.660778
     13          6           0       -2.915268   -0.980383   -1.495736
     14          7           0       -2.003803   -0.287533   -0.780516
     15          1           0        4.263685   -2.361630    2.226697
     16          1           0        5.389596   -3.678159    1.849774
     17          1           0        3.658103   -4.013308    1.970798
     18          1           0        5.042972   -2.276253   -0.198669
     19          1           0        4.439822   -3.906658   -0.451288
     20          1           0        3.116059   -0.295945   -0.896651
     21          1           0        1.687312   -4.126011    0.154488
     22          1           0       -0.350564   -2.712849   -0.467315
     23          1           0       -3.714703   -3.544360    1.952582
     24          1           0       -2.794463   -2.410762    2.970904
     25          1           0       -4.415602   -2.934408    3.460392
     26          1           0       -4.520555   -0.610184    2.534424
     27          1           0       -5.451741   -1.716007    1.536633
     28          1           0       -1.923119    0.208128    1.347531
     29          1           0       -4.698212   -1.990271   -0.947503
     30          1           0       -2.900618   -1.151995   -2.560535
     31          8           0        0.890086    1.181506   -2.899473
     32          1           0        1.130234    2.125501   -2.973756
     33          1           0        1.105447    0.693234   -3.717118
     34          6           0        2.909435    3.501755    2.521532
     35          1           0        2.892695    4.569938    2.769607
     36          1           0        2.523225    2.947499    3.386673
     37          1           0        3.957112    3.214305    2.379628
     38          6           0        2.084209    3.208342    1.250775
     39          1           0        2.127308    2.135845    1.015071
     40          1           0        2.520927    3.747815    0.399321
     41          6           0        0.609709    3.643065    1.434615
     42          1           0        0.568625    4.709830    1.686577
     43          1           0        0.180571    3.103916    2.293690
     44          6           0       -0.286894    3.378119    0.240958
     45          8           0       -0.201443    2.310269   -0.473349
     46          7           0       -1.194439    4.317993   -0.087110
     47          1           0       -1.831301    4.175883   -0.865317
     48          1           0       -1.263630    5.189081    0.427678
     49         30           0       -0.122467    0.478784   -1.225538
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1936256      0.1754415      0.1229709
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1928.3663654299 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12427 LenP2D=   47754.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.83D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999934   -0.007822   -0.008290    0.001357 Ang=  -1.32 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08128595     A.U. after   11 cycles
            NFock= 11  Conv=0.69D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12427 LenP2D=   47754.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000055156   -0.000061121    0.000248426
      3        6           0.000723756   -0.000055973    0.001481733
      4        6           0.000374208    0.000082922   -0.003059045
      5        7          -0.000044518   -0.000025982   -0.000808448
      6        6           0.001836036    0.000012215   -0.001586918
      7        7           0.000303045   -0.005598407    0.003634194
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000204950    0.000077612   -0.000071470
     10        6           0.001273550   -0.002808330   -0.000164312
     11        6          -0.003044167    0.003873961    0.001224201
     12        7          -0.000652014    0.000424371    0.000178730
     13        6          -0.001521336    0.001381202   -0.000576813
     14        7          -0.001579000   -0.004779399   -0.003769715
     15        1           0.000018923    0.000153553   -0.000063833
     16        1          -0.000097669    0.000091287   -0.000073924
     17        1          -0.000095869    0.000102577    0.000169907
     18        1           0.000033887   -0.000356455    0.000267058
     19        1          -0.000061200   -0.000176488   -0.000509089
     20        1           0.000065736   -0.000172066    0.000477670
     21        1           0.000007927    0.000050841    0.000244343
     22        1          -0.000035315   -0.000213774    0.000436844
     23        1           0.000058915    0.000049792    0.000009848
     24        1           0.000030499    0.000021178    0.000083598
     25        1           0.000064271   -0.000032178    0.000006161
     26        1           0.000023195   -0.000061890    0.000067562
     27        1           0.000081272   -0.000048466   -0.000002732
     28        1          -0.000209374    0.000292794   -0.000128334
     29        1           0.000029999    0.000046096   -0.000064301
     30        1          -0.000171608   -0.000082097    0.000072717
     31        8           0.005251233   -0.000214945   -0.000181896
     32        1           0.000559269   -0.000326750    0.000173978
     33        1          -0.001484511    0.001133960    0.000475496
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000032171   -0.000193012    0.000041284
     36        1          -0.000013012   -0.000046618    0.000144578
     37        1           0.000067404    0.000102251   -0.000061054
     38        6          -0.000354677   -0.000224830   -0.000508649
     39        1           0.000105285   -0.000051833    0.000184090
     40        1          -0.000120578   -0.000043653   -0.000452185
     41        6           0.001261314    0.000919172    0.001316909
     42        1           0.000140287    0.000101398    0.000496576
     43        1          -0.000282994    0.000170357    0.000212310
     44        6          -0.001325208   -0.003724581   -0.002820358
     45        8          -0.001110205    0.003647824    0.001349841
     46        7          -0.000373644    0.000545902    0.000022327
     47        1           0.000237979    0.000189978   -0.000121113
     48        1           0.000116401    0.000202954    0.000357152
     49       30          -0.000641924    0.005636659    0.002440057
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005636659 RMS     0.001332452

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.006542318 RMS     0.000848631
 Search for a local minimum.
 Step number   5 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    4    5
 DE= -1.78D-03 DEPred=-1.40D-03 R= 1.27D+00
 TightC=F SS=  1.41D+00  RLast= 4.90D-01 DXNew= 1.1972D+00 1.4704D+00
 Trust test= 1.27D+00 RLast= 4.90D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00200   0.00230   0.00230   0.00231   0.00390
     Eigenvalues ---    0.00507   0.00630   0.00746   0.00999   0.01233
     Eigenvalues ---    0.01379   0.01414   0.01516   0.01878   0.01881
     Eigenvalues ---    0.01890   0.01917   0.02058   0.02092   0.02132
     Eigenvalues ---    0.02140   0.02265   0.02294   0.02334   0.02412
     Eigenvalues ---    0.02417   0.02617   0.03008   0.03617   0.03671
     Eigenvalues ---    0.04046   0.04079   0.04546   0.04785   0.05041
     Eigenvalues ---    0.05248   0.05321   0.05327   0.05360   0.05371
     Eigenvalues ---    0.05397   0.05446   0.05542   0.05556   0.05560
     Eigenvalues ---    0.07588   0.07973   0.09309   0.09333   0.09545
     Eigenvalues ---    0.09735   0.10780   0.12026   0.12444   0.12845
     Eigenvalues ---    0.12968   0.13083   0.15263   0.15829   0.15948
     Eigenvalues ---    0.15988   0.15992   0.15996   0.15997   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16005   0.16030   0.16397   0.19122
     Eigenvalues ---    0.21860   0.21929   0.22196   0.22372   0.22770
     Eigenvalues ---    0.23034   0.23529   0.24253   0.24747   0.24846
     Eigenvalues ---    0.25073   0.26779   0.27267   0.27368   0.27739
     Eigenvalues ---    0.28332   0.30327   0.31846   0.32025   0.33436
     Eigenvalues ---    0.33551   0.33831   0.33855   0.33862   0.33928
     Eigenvalues ---    0.33945   0.33953   0.33966   0.34048   0.34074
     Eigenvalues ---    0.34122   0.34162   0.34173   0.34181   0.34192
     Eigenvalues ---    0.34221   0.36183   0.36269   0.36342   0.36414
     Eigenvalues ---    0.39497   0.40209   0.42694   0.43066   0.44926
     Eigenvalues ---    0.45093   0.45127   0.45169   0.45367   0.45618
     Eigenvalues ---    0.50299   0.50788   0.51351   0.51736   0.53405
     Eigenvalues ---    0.53694   0.56173   0.703531000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     5    4    3
 RFO step:  Lambda=-5.97324753D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.30689   -0.07569   -0.23121
 Iteration  1 RMS(Cart)=  0.12718780 RMS(Int)=  0.00730252
 Iteration  2 RMS(Cart)=  0.01762644 RMS(Int)=  0.00107813
 Iteration  3 RMS(Cart)=  0.00023847 RMS(Int)=  0.00106947
 New curvilinear step failed, DQL= 6.93D-06 SP=-1.38D-02.
 ITry= 1 IFail=1 DXMaxC= 6.87D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11774422 RMS(Int)=  0.00555438
 Iteration  2 RMS(Cart)=  0.01377127 RMS(Int)=  0.00094377
 Iteration  3 RMS(Cart)=  0.00014691 RMS(Int)=  0.00094007
 New curvilinear step failed, DQL= 4.79D-06 SP=-1.25D-02.
 ITry= 2 IFail=1 DXMaxC= 6.35D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10849557 RMS(Int)=  0.00410835
 Iteration  2 RMS(Cart)=  0.01070980 RMS(Int)=  0.00082314
 Iteration  3 RMS(Cart)=  0.00008678 RMS(Int)=  0.00082187
 New curvilinear step failed, DQL= 6.08D-06 SP=-6.22D-03.
 ITry= 3 IFail=1 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09931236 RMS(Int)=  0.00300710
 Iteration  2 RMS(Cart)=  0.00807260 RMS(Int)=  0.00071507
 Iteration  3 RMS(Cart)=  0.00005007 RMS(Int)=  0.00071486
 New curvilinear step failed, DQL= 6.44D-06 SP=-3.15D-03.
 ITry= 4 IFail=1 DXMaxC= 5.30D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09001822 RMS(Int)=  0.00239467
 Iteration  2 RMS(Cart)=  0.00615657 RMS(Int)=  0.00061910
 Iteration  3 RMS(Cart)=  0.00002785 RMS(Int)=  0.00061903
 New curvilinear step failed, DQL= 1.24D-05 SP=-7.16D-04.
 ITry= 5 IFail=1 DXMaxC= 4.78D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08076857 RMS(Int)=  0.00187572
 Iteration  2 RMS(Cart)=  0.00473043 RMS(Int)=  0.00053432
 Iteration  3 RMS(Cart)=  0.00001524 RMS(Int)=  0.00053430
 New curvilinear step failed, DQL= 1.37D-05 SP=-3.25D-04.
 ITry= 6 IFail=1 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07159523 RMS(Int)=  0.00142626
 Iteration  2 RMS(Cart)=  0.00349693 RMS(Int)=  0.00046055
 Iteration  3 RMS(Cart)=  0.00000700 RMS(Int)=  0.00046055
 New curvilinear step failed, DQL= 1.61D-05 SP=-1.12D-04.
 ITry= 7 IFail=1 DXMaxC= 3.74D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06250979 RMS(Int)=  0.00104663
 Iteration  2 RMS(Cart)=  0.00244994 RMS(Int)=  0.00039755
 Iteration  3 RMS(Cart)=  0.00000214 RMS(Int)=  0.00039754
 Iteration  4 RMS(Cart)=  0.00000299 RMS(Int)=  0.00039755
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00039755
 ITry= 8 IFail=0 DXMaxC= 3.23D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00001   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00018   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00031   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00021   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00041   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00029   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851  -0.00053   0.00000   0.00000   0.00000  -5.43851
   Y34       -6.71216  -0.00022   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00019   0.00000   0.00000   0.00000   4.72043
    R1        2.93617  -0.00018   0.00009  -0.00052  -0.00006   2.93611
    R2        2.07173  -0.00016  -0.00001  -0.00096  -0.00023   2.07150
    R3        2.06874   0.00011  -0.00004   0.00075   0.00010   2.06884
    R4        2.07433   0.00005   0.00007   0.00021   0.00015   2.07449
    R5        2.84040   0.00002   0.00071  -0.00006   0.00078   2.84118
    R6        2.06882   0.00011  -0.00012   0.00036  -0.00001   2.06881
    R7        2.07647   0.00010   0.00011   0.00062   0.00030   2.07678
    R8        2.61883   0.00017  -0.00011   0.00018  -0.00004   2.61879
    R9        2.65356   0.00024   0.00061   0.00018   0.00062   2.65419
   R10        2.67050  -0.00142  -0.00006  -0.00646  -0.00191   2.66859
   R11        2.03685  -0.00001   0.00001  -0.00080  -0.00023   2.03662
   R12        2.57228   0.00000   0.00004   0.00168   0.00056   2.57284
   R13        1.91657   0.00012  -0.00009   0.00043   0.00004   1.91660
   R14        2.55058  -0.00014   0.00049  -0.00011   0.00051   2.55109
   R15        2.03651  -0.00010   0.00002  -0.00121  -0.00035   2.03617
   R16        3.91830  -0.00638   0.02080  -0.01508   0.01636   3.93466
   R17        2.93807  -0.00037  -0.00005  -0.00132  -0.00043   2.93763
   R18        2.07289   0.00003  -0.00002  -0.00019  -0.00014   2.07275
   R19        2.07221   0.00000   0.00005   0.00009   0.00026   2.07247
   R20        2.06938   0.00004   0.00002   0.00029  -0.00003   2.06936
   R21        2.84309  -0.00012   0.00031   0.00002   0.00044   2.84353
   R22        2.07069   0.00009  -0.00005   0.00030   0.00004   2.07073
   R23        2.07416   0.00007  -0.00005   0.00026   0.00003   2.07419
   R24        2.61883  -0.00029   0.00030   0.00185   0.00113   2.61996
   R25        2.64869   0.00054  -0.00006   0.00017  -0.00007   2.64862
   R26        2.66420  -0.00052   0.00109  -0.00104   0.00092   2.66513
   R27        2.03791  -0.00012   0.00005  -0.00066  -0.00015   2.03777
   R28        2.58131   0.00006  -0.00028   0.00055  -0.00022   2.58109
   R29        1.91775   0.00007   0.00000   0.00044   0.00014   1.91789
   R30        2.55102  -0.00082  -0.00004  -0.00269  -0.00085   2.55018
   R31        2.03833  -0.00008  -0.00003  -0.00046  -0.00017   2.03816
   R32        3.92986  -0.00654   0.02032  -0.01733   0.01533   3.94519
   R33        1.84606   0.00013  -0.00002   0.00071   0.00020   1.84625
   R34        1.84511   0.00054  -0.00028   0.00171   0.00024   1.84534
   R35        3.92824  -0.00281   0.00089  -0.02807  -0.00753   3.92071
   R36        2.07253   0.00020  -0.00002   0.00087   0.00009   2.07263
   R37        2.07425   0.00009   0.00000   0.00057   0.00029   2.07454
   R38        2.07043  -0.00003  -0.00006  -0.00039  -0.00023   2.07019
   R39        2.91650  -0.00036   0.00031  -0.00104   0.00018   2.91668
   R40        2.07669  -0.00009   0.00002  -0.00063  -0.00017   2.07652
   R41        2.07589   0.00042  -0.00037   0.00158   0.00010   2.07599
   R42        2.92568  -0.00017   0.00030   0.00140   0.00077   2.92645
   R43        2.07281   0.00000  -0.00004   0.00009  -0.00001   2.07280
   R44        2.08115   0.00012  -0.00012   0.00043   0.00000   2.08115
   R45        2.86523   0.00003  -0.00092   0.00081  -0.00059   2.86464
   R46        2.43316   0.00084   0.00025   0.00170   0.00090   2.43406
   R47        2.54562  -0.00076   0.00074  -0.00094   0.00046   2.54608
   R48        3.74450  -0.00173   0.00080  -0.01486  -0.00352   3.74098
   R49        1.91916   0.00027  -0.00003   0.00091   0.00024   1.91940
   R50        1.91655   0.00000  -0.00007   0.00000  -0.00007   1.91647
    A1        1.94164   0.00003   0.00020   0.00068   0.00036   1.94200
    A2        1.91782  -0.00021   0.00020  -0.00205  -0.00037   1.91745
    A3        1.95161   0.00028  -0.00013   0.00271   0.00067   1.95228
    A4        1.88536   0.00007   0.00000   0.00030   0.00010   1.88546
    A5        1.88919  -0.00010  -0.00019  -0.00016  -0.00029   1.88889
    A6        1.87579  -0.00009  -0.00008  -0.00161  -0.00052   1.87527
    A7        1.96367   0.00126   0.00225   0.00649   0.00441   1.96809
    A8        1.91768  -0.00022  -0.00016  -0.00136  -0.00062   1.91705
    A9        1.90662  -0.00026  -0.00092   0.00126  -0.00063   1.90600
   A10        1.89918  -0.00050   0.00026  -0.00308  -0.00073   1.89845
   A11        1.91637  -0.00051  -0.00105  -0.00272  -0.00192   1.91445
   A12        1.85729   0.00017  -0.00053  -0.00103  -0.00082   1.85647
   A13        2.32372  -0.00069   0.00177  -0.00260   0.00096   2.32468
   A14        2.13188   0.00048  -0.00112   0.00313  -0.00015   2.13173
   A15        1.82624   0.00023  -0.00043   0.00056  -0.00033   1.82591
   A16        1.91438  -0.00058   0.00089   0.00052   0.00114   1.91553
   A17        2.23543   0.00030  -0.00072   0.00018  -0.00076   2.23467
   A18        2.13302   0.00028  -0.00027  -0.00005  -0.00036   2.13266
   A19        1.91295  -0.00013  -0.00017  -0.00195  -0.00076   1.91219
   A20        2.18117   0.00004  -0.00019  -0.00073  -0.00042   2.18075
   A21        2.18896   0.00009   0.00033   0.00296   0.00121   2.19017
   A22        1.91505  -0.00067   0.00051  -0.00054   0.00044   1.91549
   A23        2.16900   0.00037  -0.00005   0.00092   0.00018   2.16918
   A24        2.19905   0.00030  -0.00049  -0.00029  -0.00063   2.19841
   A25        1.85607   0.00115  -0.00081   0.00168  -0.00049   1.85558
   A26        2.23257   0.00116   0.01504   0.02866   0.02341   2.25598
   A27        2.18624  -0.00221  -0.01199  -0.02348  -0.01945   2.16679
   A28        1.94614   0.00003  -0.00018   0.00000  -0.00015   1.94599
   A29        1.93817   0.00010  -0.00026   0.00055  -0.00020   1.93798
   A30        1.91837  -0.00013   0.00050  -0.00021   0.00050   1.91887
   A31        1.89360   0.00000  -0.00015   0.00047  -0.00009   1.89350
   A32        1.88144   0.00001   0.00007  -0.00029   0.00011   1.88155
   A33        1.88413  -0.00001   0.00002  -0.00056  -0.00018   1.88395
   A34        1.95850  -0.00010   0.00129   0.00115   0.00196   1.96046
   A35        1.90711  -0.00004   0.00003   0.00042   0.00017   1.90729
   A36        1.91403   0.00011  -0.00074  -0.00048  -0.00110   1.91293
   A37        1.90355   0.00004  -0.00027  -0.00096  -0.00065   1.90290
   A38        1.92037   0.00002  -0.00034  -0.00015  -0.00047   1.91991
   A39        1.85745  -0.00004  -0.00004  -0.00005  -0.00002   1.85743
   A40        2.29111   0.00013   0.00069   0.00282   0.00194   2.29305
   A41        2.16382  -0.00004  -0.00010  -0.00347  -0.00149   2.16233
   A42        1.82661  -0.00011  -0.00002  -0.00040  -0.00030   1.82631
   A43        1.91538  -0.00039   0.00003   0.00030  -0.00024   1.91515
   A44        2.23070   0.00038  -0.00056   0.00192   0.00001   2.23071
   A45        2.13660   0.00005   0.00041  -0.00180  -0.00014   2.13646
   A46        1.91264   0.00020  -0.00025  -0.00021  -0.00034   1.91230
   A47        2.18286  -0.00005   0.00029  -0.00015   0.00025   2.18310
   A48        2.18755  -0.00016   0.00005   0.00034   0.00015   2.18771
   A49        1.91078  -0.00071   0.00086   0.00076   0.00109   1.91188
   A50        2.16371   0.00054  -0.00038   0.00184   0.00011   2.16383
   A51        2.20869   0.00017  -0.00037  -0.00261  -0.00121   2.20747
   A52        1.85815   0.00111  -0.00093   0.00107  -0.00087   1.85728
   A53        2.08791  -0.00087  -0.00449  -0.00859  -0.00631   2.08160
   A54        2.32755  -0.00030   0.00552   0.00468   0.00642   2.33398
   A55        1.94480   0.00051   0.00106   0.00727   0.00085   1.94565
   A56        2.10325  -0.00035   0.00148   0.00007  -0.00089   2.10236
   A57        2.23031  -0.00011   0.00513   0.00693   0.00481   2.23512
   A58        1.88405  -0.00008   0.00025  -0.00017   0.00023   1.88427
   A59        1.87488   0.00007  -0.00008   0.00033   0.00016   1.87504
   A60        1.94255   0.00003  -0.00050   0.00010  -0.00045   1.94210
   A61        1.88185  -0.00001   0.00015   0.00002   0.00012   1.88197
   A62        1.94425   0.00018  -0.00015   0.00060  -0.00009   1.94417
   A63        1.93347  -0.00018   0.00034  -0.00088   0.00006   1.93353
   A64        1.91896   0.00012   0.00091  -0.00134   0.00060   1.91956
   A65        1.90950   0.00024  -0.00047   0.00136  -0.00020   1.90930
   A66        1.93702  -0.00049  -0.00096   0.00136  -0.00048   1.93654
   A67        1.87281  -0.00007  -0.00036   0.00005  -0.00033   1.87247
   A68        1.91437   0.00002   0.00132  -0.00230   0.00061   1.91498
   A69        1.91004   0.00020  -0.00043   0.00084  -0.00019   1.90985
   A70        1.91349   0.00028  -0.00153  -0.00044  -0.00175   1.91174
   A71        1.90316   0.00020   0.00031   0.00202   0.00097   1.90413
   A72        2.00495  -0.00130   0.00126  -0.01062  -0.00186   2.00309
   A73        1.85702  -0.00027   0.00006  -0.00147  -0.00037   1.85665
   A74        1.90565   0.00055  -0.00147   0.00380  -0.00041   1.90524
   A75        1.87354   0.00061   0.00137   0.00745   0.00363   1.87717
   A76        2.14412  -0.00117   0.00234  -0.01072  -0.00034   2.14378
   A77        2.05805   0.00095  -0.00113   0.00703   0.00053   2.05859
   A78        2.08088   0.00024  -0.00113   0.00449  -0.00018   2.08071
   A79        2.10769   0.00000  -0.00081  -0.00055  -0.00111   2.10658
   A80        2.11953  -0.00019   0.00110  -0.00118   0.00061   2.12014
   A81        2.05596   0.00020  -0.00007   0.00170   0.00031   2.05626
   A82        1.77581   0.00048   0.01112   0.02355   0.01904   1.79484
   A83        1.70693   0.00162   0.01428   0.04788   0.03104   1.73797
   A84        2.30780  -0.00110  -0.02156  -0.05135  -0.03712   2.27068
   A85        2.40024  -0.00357  -0.03019  -0.08961  -0.05790   2.34234
   A86        1.79600   0.00096   0.00619   0.02040   0.01230   1.80830
   A87        1.58343   0.00039   0.00377   0.01034   0.00755   1.59098
   A88        2.98995  -0.00019  -0.02468  -0.04006  -0.03759   2.95236
   A89        3.28193  -0.00173   0.02274   0.04312   0.03495   3.31688
    D1       -1.04582  -0.00003  -0.00093   0.00897   0.00180  -1.04402
    D2        1.07305   0.00002   0.00080   0.00846   0.00341   1.07646
    D3        3.10440  -0.00005  -0.00046   0.00717   0.00171   3.10611
    D4       -3.13288  -0.00001  -0.00118   0.00950   0.00168  -3.13120
    D5       -1.01401   0.00005   0.00055   0.00899   0.00330  -1.01072
    D6        1.01734  -0.00002  -0.00071   0.00770   0.00160   1.01894
    D7        1.06885   0.00006  -0.00113   0.01113   0.00214   1.07100
    D8       -3.09547   0.00011   0.00060   0.01062   0.00376  -3.09171
    D9       -1.06411   0.00005  -0.00066   0.00933   0.00206  -1.06205
   D10        1.92264   0.00070   0.02465   0.12967   0.06365   1.98629
   D11       -1.15423   0.00027   0.01975   0.10352   0.05078  -1.10345
   D12       -0.20674   0.00050   0.02320   0.12928   0.06204  -0.14470
   D13        2.99958   0.00007   0.01830   0.10312   0.04916   3.04874
   D14       -2.23310   0.00086   0.02427   0.13377   0.06449  -2.16861
   D15        0.97322   0.00043   0.01937   0.10762   0.05162   1.02484
   D16       -3.09480  -0.00022  -0.01031   0.00091  -0.01015  -3.10496
   D17        0.07534  -0.00031  -0.00390  -0.02481  -0.01117   0.06418
   D18       -0.00984   0.00017  -0.00607   0.02389   0.00111  -0.00874
   D19       -3.12288   0.00008   0.00034  -0.00183   0.00009  -3.12279
   D20        3.09605   0.00011   0.00889   0.00025   0.00897   3.10502
   D21       -0.06068   0.00025   0.00543   0.01944   0.01137  -0.04931
   D22        0.00326  -0.00018   0.00509  -0.01934  -0.00078   0.00248
   D23        3.12972  -0.00003   0.00163  -0.00014   0.00163   3.13135
   D24        0.01292  -0.00008   0.00492  -0.02005  -0.00106   0.01186
   D25        3.02075   0.00056   0.01823   0.03245   0.02901   3.04976
   D26        3.12795   0.00000  -0.00105   0.00388  -0.00012   3.12782
   D27       -0.14741   0.00064   0.01227   0.05637   0.02994  -0.11747
   D28        0.00482   0.00013  -0.00220   0.00749   0.00014   0.00496
   D29        3.13291   0.00005  -0.00488   0.01392  -0.00043   3.13249
   D30       -3.12155  -0.00002   0.00128  -0.01177  -0.00227  -3.12382
   D31        0.00654  -0.00010  -0.00139  -0.00535  -0.00283   0.00371
   D32       -0.01070  -0.00003  -0.00162   0.00747   0.00056  -0.01015
   D33       -3.02309  -0.00097  -0.01809  -0.04827  -0.03166  -3.05475
   D34       -3.13850   0.00005   0.00112   0.00090   0.00112  -3.13738
   D35        0.13230  -0.00089  -0.01535  -0.05484  -0.03110   0.10121
   D36       -2.89725  -0.00184  -0.01503  -0.04457  -0.02769  -2.92494
   D37        0.90621   0.00114   0.00677   0.02078   0.01224   0.91845
   D38       -0.80662  -0.00063  -0.00794  -0.02452  -0.01541  -0.82203
   D39        0.08697  -0.00078   0.00257   0.02005   0.00936   0.09633
   D40       -2.39276   0.00219   0.02437   0.08540   0.04929  -2.34347
   D41        2.17760   0.00043   0.00966   0.04010   0.02164   2.19924
   D42       -1.05650  -0.00007   0.00213   0.00469   0.00372  -1.05278
   D43        3.11309  -0.00004   0.00161   0.00485   0.00314   3.11623
   D44        1.08333  -0.00003   0.00206   0.00494   0.00368   1.08701
   D45        1.05761   0.00002   0.00164   0.00566   0.00336   1.06098
   D46       -1.05598   0.00005   0.00112   0.00583   0.00278  -1.05320
   D47       -3.08574   0.00006   0.00157   0.00592   0.00332  -3.08242
   D48        3.14129  -0.00001   0.00183   0.00518   0.00334  -3.13855
   D49        1.02770   0.00002   0.00131   0.00535   0.00276   1.03046
   D50       -1.00206   0.00003   0.00176   0.00544   0.00331  -0.99876
   D51       -1.37124   0.00032  -0.00580   0.00996  -0.00303  -1.37427
   D52        1.69887  -0.00013   0.00422  -0.01290   0.00020   1.69906
   D53        0.74440   0.00024  -0.00511   0.01058  -0.00198   0.74243
   D54       -2.46867  -0.00021   0.00491  -0.01228   0.00125  -2.46742
   D55        2.77571   0.00023  -0.00551   0.00989  -0.00264   2.77307
   D56       -0.43737  -0.00021   0.00451  -0.01297   0.00059  -0.43678
   D57        3.03745   0.00134  -0.00981   0.00931  -0.00690   3.03055
   D58       -0.07046  -0.00017   0.00514  -0.00467   0.00372  -0.06674
   D59       -0.04289   0.00172  -0.01838   0.02902  -0.00960  -0.05249
   D60        3.13238   0.00021  -0.00343   0.01504   0.00102   3.13340
   D61       -3.06282  -0.00055   0.00179  -0.00130   0.00131  -3.06151
   D62        0.09541  -0.00015  -0.00238  -0.00031  -0.00251   0.09290
   D63        0.02326  -0.00089   0.00961  -0.01890   0.00391   0.02716
   D64       -3.10170  -0.00049   0.00544  -0.01790   0.00009  -3.10161
   D65        0.04728  -0.00190   0.02063  -0.02883   0.01186   0.05915
   D66       -2.96530  -0.00148   0.01948  -0.01035   0.01621  -2.94908
   D67       -3.12583  -0.00047   0.00665  -0.01566   0.00193  -3.12390
   D68        0.14478  -0.00005   0.00550   0.00281   0.00628   0.15106
   D69        0.00565  -0.00028   0.00302   0.00148   0.00346   0.00911
   D70       -3.13393   0.00046  -0.00473   0.00555  -0.00300  -3.13693
   D71        3.13055  -0.00068   0.00720   0.00048   0.00730   3.13784
   D72       -0.00903   0.00006  -0.00055   0.00455   0.00084  -0.00820
   D73       -0.03184   0.00131  -0.01423   0.01640  -0.00924  -0.04108
   D74        2.95533   0.00077  -0.01404  -0.00722  -0.01603   2.93931
   D75        3.10768   0.00054  -0.00623   0.01221  -0.00258   3.10510
   D76       -0.18834   0.00000  -0.00604  -0.01141  -0.00936  -0.19770
   D77        1.45416  -0.00079  -0.02036  -0.07916  -0.04382   1.41034
   D78       -2.81110  -0.00016  -0.00222  -0.03631  -0.01326  -2.82436
   D79       -0.96752  -0.00033  -0.00499  -0.04425  -0.01843  -0.98595
   D80       -1.51691  -0.00034  -0.02096  -0.05393  -0.03691  -1.55382
   D81        0.50101   0.00029  -0.00282  -0.01108  -0.00635   0.49466
   D82        2.34459   0.00012  -0.00560  -0.01902  -0.01152   2.33307
   D83       -2.28206   0.00013   0.01237   0.00095   0.01182  -2.27025
   D84        1.95920  -0.00023  -0.00569  -0.03612  -0.01596   1.94324
   D85        0.03668  -0.00068  -0.00716  -0.04244  -0.01960   0.01708
   D86        0.97454  -0.00048  -0.03892  -0.16857  -0.09035   0.88419
   D87       -1.06738  -0.00084  -0.05698  -0.20564  -0.11812  -1.18551
   D88       -2.98990  -0.00129  -0.05845  -0.21196  -0.12176  -3.11166
   D89        3.12814   0.00006   0.00234  -0.00998  -0.00061   3.12752
   D90        1.07557  -0.00006   0.00252  -0.01006  -0.00044   1.07514
   D91       -1.03388  -0.00016   0.00399  -0.01288   0.00024  -1.03363
   D92       -1.05139   0.00010   0.00222  -0.00972  -0.00069  -1.05208
   D93       -3.10395  -0.00003   0.00240  -0.00979  -0.00052  -3.10447
   D94        1.06978  -0.00013   0.00387  -0.01261   0.00016   1.06994
   D95        1.04332   0.00008   0.00254  -0.00988  -0.00056   1.04277
   D96       -1.00924  -0.00004   0.00272  -0.00996  -0.00038  -1.00962
   D97       -3.11869  -0.00014   0.00419  -0.01278   0.00030  -3.11839
   D98        1.00109   0.00003  -0.02776  -0.10690  -0.05995   0.94114
   D99       -1.02561   0.00008  -0.02716  -0.10603  -0.05908  -1.08468
   D100      -3.12890   0.00003  -0.02999  -0.11000  -0.06323   3.09105
   D101       3.12495  -0.00013  -0.02636  -0.10923  -0.05911   3.06584
   D102       1.09825  -0.00008  -0.02575  -0.10837  -0.05823   1.04002
   D103      -1.00505  -0.00014  -0.02858  -0.11233  -0.06239  -1.06743
   D104      -1.10804  -0.00009  -0.02627  -0.11002  -0.05927  -1.16731
   D105      -3.13474  -0.00004  -0.02567  -0.10915  -0.05839   3.09006
   D106       1.04515  -0.00009  -0.02850  -0.11312  -0.06255   0.98260
   D107       0.68523   0.00068   0.00992   0.14855   0.05474   0.73996
   D108      -2.43880  -0.00011   0.02483   0.09550   0.05354  -2.38526
   D109       2.84259   0.00053   0.00766   0.14325   0.05076   2.89335
   D110      -0.28143  -0.00025   0.02257   0.09020   0.04957  -0.23187
   D111      -1.43430   0.00082   0.00772   0.14739   0.05204  -1.38225
   D112       1.72486   0.00003   0.02263   0.09434   0.05085   1.77571
   D113      -0.03314  -0.00015  -0.00746  -0.09940  -0.03799  -0.07113
   D114       1.97821   0.00094  -0.00906  -0.09290  -0.03579   1.94242
   D115      -1.85546  -0.00254  -0.03516  -0.17226  -0.08594  -1.94140
   D116      -3.07194   0.00061  -0.00351  -0.02036  -0.01088  -3.08282
   D117      -1.06060   0.00170  -0.00511  -0.01385  -0.00868  -1.06927
   D118       1.38892  -0.00178  -0.03121  -0.09322  -0.05883   1.33009
   D119      -3.11678   0.00050  -0.01481   0.01578  -0.00993  -3.12671
   D120       0.02958   0.00006  -0.00054   0.02498   0.00710   0.03668
   D121       0.04173  -0.00024  -0.00040  -0.03513  -0.01108   0.03065
   D122      -3.09510  -0.00068   0.01387  -0.02593   0.00595  -3.08915
         Item               Value     Threshold  Converged?
 Maximum Force            0.006555     0.000450     NO 
 RMS     Force            0.000861     0.000300     NO 
 Maximum Displacement     0.322727     0.001800     NO 
 RMS     Displacement     0.061826     0.001200     NO 
 Predicted change in Energy=-9.728097D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062060    3.307728    1.827586
      2          6           0       -3.980034    2.986441    0.309657
      3          6           0       -2.671401    2.358389   -0.082144
      4          6           0       -2.326448    1.103574   -0.558484
      5          7           0       -1.448176    3.035794    0.050379
      6          6           0       -0.430043    2.217566   -0.333757
      7          7           0       -0.926168    1.023908   -0.722970
      8          6           0        4.112026    2.286958    2.563082
      9          6           0        4.686576    1.070681    1.783903
     10          6           0        3.843712    0.705455    0.592097
     11          6           0        2.653144    0.002036    0.492470
     12          7           0        4.120859    1.120080   -0.717761
     13          6           0        3.118030    0.709694   -1.549312
     14          7           0        2.182194    0.048911   -0.836071
     15          1           0       -3.948872    2.400717    2.432688
     16          1           0       -5.034857    3.752022    2.061709
     17          1           0       -3.290042    4.024696    2.135883
     18          1           0       -4.793621    2.309998    0.028567
     19          1           0       -4.133624    3.910926   -0.264364
     20          1           0       -2.981421    0.285006   -0.808407
     21          1           0       -1.345565    3.992169    0.372037
     22          1           0        0.609431    2.501264   -0.334229
     23          1           0        4.058146    3.180916    1.929820
     24          1           0        3.107183    2.070519    2.945456
     25          1           0        4.755231    2.520494    3.418008
     26          1           0        4.748626    0.207207    2.455693
     27          1           0        5.713573    1.289784    1.464482
     28          1           0        2.106022   -0.486828    1.282715
     29          1           0        4.946871    1.635659   -1.003960
     30          1           0        3.098592    0.901322   -2.610524
     31          8           0       -0.738951   -1.193287   -2.987152
     32          1           0       -1.002108   -2.125075   -3.117675
     33          1           0       -0.990904   -0.640187   -3.751467
     34          6           0       -2.877938   -3.551925    2.497945
     35          1           0       -2.877285   -4.623689    2.730886
     36          1           0       -2.472031   -3.016553    3.366148
     37          1           0       -3.921725   -3.244087    2.372002
     38          6           0       -2.061809   -3.255697    1.221861
     39          1           0       -2.088461   -2.179727    1.000401
     40          1           0       -2.517542   -3.776003    0.368375
     41          6           0       -0.593218   -3.719712    1.383511
     42          1           0       -0.572709   -4.775426    1.680480
     43          1           0       -0.125873   -3.156490    2.206448
     44          6           0        0.271224   -3.532229    0.152431
     45          8           0        0.230142   -2.469683   -0.574465
     46          7           0        1.100394   -4.535512   -0.195684
     47          1           0        1.707474   -4.449176   -1.005409
     48          1           0        1.127662   -5.404975    0.325661
     49         30           0        0.246871   -0.611420   -1.256782
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553725   0.000000
     3  C    2.546025   1.503489   0.000000
     4  C    3.682929   2.652019   1.385804   0.000000
     5  N    3.172506   2.545578   1.404536   2.208065   0.000000
     6  C    4.364791   3.688846   2.259829   2.210844   1.361489
     7  N    4.642735   3.774117   2.288523   1.412158   2.217713
     8  C    8.270345   8.429036   7.281292   7.252484   6.147380
     9  C    9.030222   8.997426   7.699361   7.393942   6.670979
    10  C    8.414243   8.154366   6.755257   6.289135   5.807583
    11  C    7.602900   7.275930   5.850928   5.207133   5.120543
    12  N    8.844475   8.376357   6.933413   6.449295   5.939204
    13  C    8.349066   7.682569   6.195828   5.547903   5.368426
    14  N    7.530316   6.922054   5.427659   4.638666   4.784021
    15  H    1.096188   2.202568   2.821011   3.641695   3.511722
    16  H    1.094781   2.183678   3.481988   4.605992   4.174052
    17  H    1.097771   2.211145   2.842347   4.089141   2.952917
    18  H    2.183373   1.094765   2.125656   2.808385   3.423340
    19  H    2.178354   1.098982   2.140484   3.351658   2.841927
    20  H    4.153684   3.089506   2.218668   1.077731   3.264229
    21  H    3.156965   2.820604   2.152524   3.189355   1.014222
    22  H    5.210245   4.659740   3.293603   3.259327   2.160415
    23  H    8.121839   8.202140   7.071871   7.160311   5.820047
    24  H    7.360595   7.616758   6.530028   6.537348   5.483113
    25  H    8.994097   9.283523   8.211711   8.244412   7.077338
    26  H    9.361407   9.408461   8.131728   7.742443   7.224043
    27  H    9.988340   9.908496   8.593123   8.292708   7.505923
    28  H    7.262284   7.074639   5.725545   5.056301   5.153624
    29  H    9.590323   9.123587   7.707798   7.306349   6.630885
    30  H    8.761423   7.936128   6.465955   5.803692   5.684143
    31  O    7.381320   6.232471   4.978738   3.700560   5.254971
    32  H    7.958282   6.836830   5.665901   4.327529   6.072077
    33  H    7.492921   6.211285   5.027868   3.875503   5.308104
    34  C    6.993308   6.982367   6.452234   5.596389   7.171669
    35  H    8.070131   8.061792   7.530268   6.627587   8.239851
    36  H    6.700141   6.903054   6.389089   5.692045   6.976640
    37  H    6.575892   6.563242   6.242906   5.480402   7.137596
    38  C    6.888139   6.593633   5.795688   4.716239   6.428980
    39  H    5.889948   5.544770   4.701725   3.642365   5.339866
    40  H    7.395545   6.919031   6.152837   4.970499   6.902554
    41  C    7.849521   7.589215   6.588650   5.480832   6.938664
    42  H    8.805372   8.586944   7.642163   6.530788   8.027380
    43  H    7.577811   7.495864   6.490859   5.534937   6.688909
    44  C    8.268524   7.784021   6.588888   5.361340   6.790116
    45  O    7.587576   6.948132   5.654344   4.393697   5.789426
    46  N    9.605258   9.090980   7.859084   6.608644   7.992524
    47  H   10.073874   9.453336   8.146773   6.877886   8.191313
    48  H   10.251838   9.823680   8.652687   7.421172   8.829344
    49  Zn   6.590897   5.767588   4.326182   3.170299   4.228951
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349980   0.000000
     8  C    5.387661   6.146286   0.000000
     9  C    5.655053   6.147316   1.554529   0.000000
    10  C    4.626950   4.958081   2.541245   1.504730   0.000000
    11  C    3.885520   3.915736   3.411252   2.635270   1.386425
    12  N    4.697089   5.047945   3.482185   2.565307   1.401589
    13  C    4.042286   4.139699   4.515261   3.701482   2.261032
    14  N    3.432079   3.259650   4.504149   3.765662   2.287216
    15  H    4.479834   4.581542   8.062755   8.761329   8.184501
    16  H    5.412682   5.663777   9.277029  10.088262   9.501069
    17  H    4.188608   4.771339   7.615303   8.513315   8.018172
    18  H    4.379569   4.144397   9.259311   9.720661   8.803161
    19  H    4.072934   4.339697   8.866931   9.489906   8.639818
    20  H    3.235677   2.185713   8.105044   8.132376   6.980016
    21  H    2.117910   3.191475   6.123212   6.849467   6.146505
    22  H    1.077493   2.166048   4.550661   4.812086   3.813605
    23  H    5.118171   6.044284   1.096853   2.206652   2.821949
    24  H    4.825643   5.551636   1.096706   2.200764   2.818541
    25  H    6.407384   7.187889   1.095057   2.185628   3.480087
    26  H    6.216204   6.555470   2.177649   1.095782   2.130753
    27  H    6.468266   6.995841   2.183170   1.097614   2.144499
    28  H    4.044546   3.936911   3.654761   3.055533   2.217669
    29  H    5.449678   5.911495   3.720880   2.856419   2.151659
    30  H    4.400844   4.447086   5.450986   4.675614   3.293987
    31  O    4.332417   3.174511   8.151637   7.571318   6.116947
    32  H    5.189989   3.956825   8.825611   8.160848   6.727278
    33  H    4.490218   3.456182   8.630273   8.111793   6.637079
    34  C    6.877335   5.926377   9.108040   8.893830   8.181571
    35  H    7.885670   6.901545   9.830344   9.514968   8.840022
    36  H    6.727184   5.952806   8.492464   8.393726   7.838195
    37  H    7.024430   6.063662   9.755518   9.647069   8.892073
    38  C    5.919393   4.836018   8.404531   8.035804   7.138803
    39  H    4.885336   3.818928   7.799954   7.555141   6.609210
    40  H    6.385414   5.173263   9.248103   8.797351   7.784540
    41  C    6.182791   5.200966   7.720803   7.140336   6.316232
    42  H    7.278697   6.287589   8.520739   7.864333   7.122458
    43  H    5.951944   5.166980   6.907829   6.419282   5.768739
    44  C    5.812770   4.791498   7.377394   6.583602   5.560031
    45  O    4.739629   3.682971   6.894843   6.160834   4.949773
    46  N    6.925703   5.940718   7.951529   6.943261   5.967757
    47  H    7.033175   6.080336   7.993216   6.864702   5.803943
    48  H    7.807971   6.829962   8.548586   7.531697   6.692180
    49  Zn   3.051778   2.082131   6.158846   5.637926   4.253208
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206551   0.000000
    13  C    2.210378   1.365855   0.000000
    14  N    1.410324   2.218067   1.349495   0.000000
    15  H    7.287299   8.757049   8.285951   7.335240   0.000000
    16  H    8.696566   9.923694   9.421507   8.613709   1.772855
    17  H    7.362340   8.455857   8.101437   7.388149   1.777486
    18  H    7.810006   9.024458   8.224651   7.383908   2.549829
    19  H    7.868446   8.725300   8.030284   7.425063   3.096604
    20  H    5.789704   7.151779   6.158945   5.169083   3.989598
    21  H    5.650252   6.270434   5.864291   5.427144   3.681876
    22  H    3.332617   3.792742   3.313490   2.956258   5.333297
    23  H    3.761022   3.355691   4.369796   4.580263   8.060640
    24  H    3.240665   3.917911   4.696264   4.386622   7.082363
    25  H    4.395471   4.412275   5.534771   5.552156   8.760513
    26  H    2.878782   3.361285   4.353321   4.177002   8.969865
    27  H    3.459671   2.706976   4.019490   4.393512   9.774171
    28  H    1.078340   3.262457   3.236696   2.186795   6.806033
    29  H    3.188920   1.014903   2.121198   3.192084   9.567136
    30  H    3.261244   2.162276   1.078550   2.171422   8.794823
    31  O    5.004286   5.841194   4.534867   3.834487   7.252249
    32  H    5.560451   6.521917   5.241299   4.480146   7.744207
    33  H    5.630501   6.199358   4.853350   4.363822   7.499363
    34  C    6.873531   9.008415   8.396029   7.048873   6.048562
    35  H    7.549403   9.688037   9.094442   7.755946   7.111926
    36  H    6.605855   8.789553   8.324388   6.979794   5.692031
    37  H    7.569601   9.657937   8.975926   7.641557   5.645195
    38  C    5.777164   7.818884   7.087628   5.759087   6.084582
    39  H    5.244130   7.238540   6.477448   5.155381   5.147139
    40  H    6.405074   8.319837   7.453769   6.178040   6.667981
    41  C    5.018389   7.075412   6.480312   5.179959   7.058388
    42  H    5.885715   7.908105   7.357965   6.098913   7.966261
    43  H    4.542790   6.698864   6.290947   4.985849   6.749004
    44  C    4.275535   6.100894   5.384621   4.177739   7.629458
    45  O    3.621972   5.295716   4.404391   3.197227   7.087165
    46  N    4.844991   6.432845   5.780601   4.753664   8.972999
    47  H    4.790744   6.076495   5.375820   4.526237   9.525534
    48  H    5.620560   7.254261   6.698229   5.675080   9.546705
    49  Zn   3.037493   4.277431   3.174030   2.087704   6.347394
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767550   0.000000
    18  H    2.504255   3.105112   0.000000
    19  H    2.499618   2.546716   1.756239   0.000000
    20  H    4.947157   4.769630   2.843446   3.843286   0.000000
    21  H    4.064916   2.625491   3.851851   2.860922   4.220490
    22  H    6.258027   4.860883   5.418594   4.948595   4.246276
    23  H    9.111875   7.399344   9.095441   8.511901   8.089480
    24  H    8.360699   6.737856   8.425455   8.131379   7.372289
    25  H    9.960021   8.284496  10.134751   9.721363   9.094821
    26  H   10.413332   8.904812  10.068125  10.000530   8.391307
    27  H   11.043009   9.433748  10.653816  10.335694   9.043147
    28  H    8.340673   7.085143   7.549847   7.788894   5.554331
    29  H   10.654211   9.133063   9.818249   9.390379   8.044894
    30  H    9.803532   8.549765   8.440153   8.177232   6.371344
    31  O    8.270543   7.744733   6.148813   6.707485   3.458460
    32  H    8.810752   8.405605   6.629048   7.374353   3.880578
    33  H    8.332951   7.855448   6.119877   6.538287   3.671477
    34  C    7.628253   7.596453   6.643027   8.056130   5.066035
    35  H    8.674989   8.678649   7.684457   9.131788   6.052497
    36  H    7.354131   7.194573   6.700848   7.995716   5.346651
    37  H    7.090901   7.299998   6.090956   7.628206   4.842899
    38  C    7.658491   7.439632   6.313771   7.606692   4.183809
    39  H    6.707702   6.420902   5.331039   6.548158   3.184976
    40  H    8.116367   8.035655   6.506567   7.880416   4.253445
    41  C    8.718654   8.234973   7.472393   8.571850   5.152260
    42  H    9.631898   9.221357   8.411191   9.587243   6.132244
    43  H    8.476238   7.847699   7.510894   8.492075   5.393273
    44  C    9.211957   8.586257   7.733020   8.658923   5.106289
    45  O    8.566168   7.868585   6.960401   7.736328   4.237590
    46  N   10.555584   9.898955   9.036078   9.936900   6.346183
    47  H   11.051059  10.327119   9.435029  10.225404   6.666110
    48  H   11.173231  10.569376   9.729885  10.715188   7.109610
    49  Zn   7.612401   6.746369   5.966017   6.373793   3.380309
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.558050   0.000000
    23  H    5.681982   4.181087   0.000000
    24  H    5.490191   4.144954   1.780121   0.000000
    25  H    6.975921   5.591718   1.771098   1.772525   0.000000
    26  H    7.470390   5.493569   3.097782   2.531034   2.505472
    27  H    7.637261   5.545747   2.556044   3.097757   2.499867
    28  H    5.727495   3.712544   4.204983   3.210460   4.541120
    29  H    6.858663   4.473388   3.432887   4.378520   4.513697
    30  H    6.180577   3.733263   5.170302   5.677677   6.458279
    31  O    6.208146   4.744031   8.143857   7.787234   9.219776
    32  H    7.051009   5.634504   8.901512   8.441021   9.871343
    33  H    6.211907   4.909918   8.507101   8.306084   9.716447
    34  C    7.986301   7.538172   9.683139   8.223977   9.797247
    35  H    9.063297   8.503944  10.471570   8.981777  10.476964
    36  H    7.704272   7.323557   9.116736   7.561938   9.104663
    37  H    7.937246   7.801546  10.254489   8.830597  10.469675
    38  C    7.332584   6.534488   8.909829   7.619570   9.201059
    39  H    6.248123   5.565207   8.208599   6.988744   8.647139
    40  H    7.856084   7.048098   9.699305   8.512385  10.091549
    41  C    7.814232   6.564871   8.339803   7.046944   8.466715
    42  H    8.898318   7.642428   9.209255   7.874562   9.199804
    43  H    7.480377   6.245469   7.599030   6.190348   7.584273
    44  C    7.699273   6.062529   7.909881   6.872731   8.210102
    45  O    6.718203   4.991180   7.270098   6.425001   7.830589
    46  N    8.889678   7.055243   8.532839   7.585091   8.729480
    47  H    9.081560   7.068578   8.506441   7.750803   8.799531
    48  H    9.717270   7.950637   9.212958   8.164854   9.248509
    49  Zn   5.136335   3.266703   6.249965   5.747433   7.210260
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756585   0.000000
    28  H    2.973368   4.025396   0.000000
    29  H    3.748196   2.607809   4.219509   0.000000
    30  H    5.373171   4.857438   4.250820   2.556646   0.000000
    31  O    7.854900   8.223001   5.179258   6.653161   4.388162
    32  H    8.341038   8.818037   5.630964   7.348555   5.121720
    33  H    8.496419   8.710966   5.912484   6.927153   4.516855
    34  C    8.502784   9.915858   5.975906  10.020080   9.035860
    35  H    9.031490  10.505988   6.636578  10.693266   9.734861
    36  H    7.959865   9.442721   5.630166   9.786778   9.061026
    37  H    9.332386  10.687308   6.717348  10.670569   9.554833
    38  C    7.739256   9.009818   5.004114   8.831832   7.654915
    39  H    7.386548   8.551293   4.532030   8.250487   7.031156
    40  H    8.545178   9.727019   5.747350   9.321312   7.892539
    41  C    6.716068   8.054639   4.212790   8.066759   7.136927
    42  H    7.331044   8.737892   5.072070   8.875471   8.007286
    43  H    5.927675   7.376923   3.600241   7.681415   7.075749
    44  C    6.271805   7.388670   3.730750   7.064417   5.940060
    45  O    6.063357   6.954057   3.301478   6.267841   4.872086
    46  N    6.544676   7.613911   4.425924   7.316560   6.275621
    47  H    6.550553   7.421917   4.592881   6.893397   5.756686
    48  H    7.010350   8.194345   5.105028   8.119408   7.230155
    49  Zn   5.892234   6.395677   3.149764   5.215677   3.500474
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976994   0.000000
    33  H    0.976513   1.614531   0.000000
    34  C    6.342297   6.090142   7.148025   0.000000
    35  H    7.002578   6.630613   7.838854   1.096786   0.000000
    36  H    6.833175   6.707858   7.648614   1.097797   1.775014
    37  H    6.561735   6.317666   7.270961   1.095499   1.767188
    38  C    4.870245   4.607911   5.720291   1.543440   2.193982
    39  H    4.323751   4.259307   5.114202   2.179183   3.096736
    40  H    4.592752   4.144231   5.397876   2.171443   2.535635
    41  C    5.050421   4.792779   6.000803   2.547560   2.801707
    42  H    5.886097   5.498275   6.839674   2.734828   2.537213
    43  H    5.586010   5.493440   6.525091   2.795568   3.161958
    44  C    4.043277   3.780879   5.019691   3.926709   4.213410
    45  O    2.896444   2.846948   3.864111   4.502344   5.022070
    46  N    4.727151   4.332292   5.673684   4.904101   4.939082
    47  H    4.529141   4.147885   5.415763   5.839910   5.916957
    48  H    5.674266   5.210588   6.619253   4.919089   4.736572
    49  Zn   2.074752   2.704445   2.785026   5.701664   6.462210
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772487   0.000000
    38  C    2.196233   2.186835   0.000000
    39  H    2.538535   2.524878   1.098848   0.000000
    40  H    3.092810   2.503834   1.098567   1.769651   0.000000
    41  C    2.820500   3.504611   1.548613   2.180386   2.176394
    42  H    3.089099   3.746880   2.176540   3.081828   2.550066
    43  H    2.620867   3.800471   2.174190   2.502072   3.079348
    44  C    4.256682   4.752930   2.581316   2.848934   2.807716
    45  O    4.809286   5.149696   3.016230   2.817835   3.185151
    46  N    5.268407   5.786405   3.694170   4.141152   3.739583
    47  H    6.215399   6.674356   4.537909   4.856212   4.493462
    48  H    5.282699   5.861165   3.949088   4.604448   3.992854
    49  Zn   5.877803   6.121781   4.297194   3.606693   4.505297
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096878   0.000000
    43  H    1.101297   1.759903   0.000000
    44  C    1.515904   2.143057   2.125523   0.000000
    45  O    2.464581   3.323521   2.886507   1.288049   0.000000
    46  N    2.455139   2.525237   3.029137   1.347326   2.273426
    47  H    3.395915   3.538315   3.917681   2.060146   2.507313
    48  H    2.630700   2.263432   3.188164   2.066561   3.198704
    49  Zn   4.163938   5.161217   4.313963   3.243085   1.979641
                   46         47         48         49
    46  N    0.000000
    47  H    1.015704   0.000000
    48  H    1.014155   1.738241   0.000000
    49  Zn   4.153665   4.113992   5.124265   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.426570   -3.337067    1.550134
      2          6           0        4.277964   -2.963833    0.049243
      3          6           0        2.930748   -2.380111   -0.274419
      4          6           0        2.515929   -1.125001   -0.690442
      5          7           0        1.743047   -3.115291   -0.127458
      6          6           0        0.678004   -2.329169   -0.445809
      7          7           0        1.108636   -1.101204   -0.805119
      8          6           0       -3.753128   -2.706024    2.595561
      9          6           0       -4.406104   -1.488330    1.883239
     10          6           0       -3.621744   -1.042452    0.679003
     11          6           0       -2.466618   -0.283960    0.566981
     12          7           0       -3.926376   -1.420213   -0.635892
     13          6           0       -2.971668   -0.935504   -1.483918
     14          7           0       -2.040709   -0.260864   -0.777296
     15          1           0        4.295782   -2.458922    2.193084
     16          1           0        5.425089   -3.746332    1.734547
     17          1           0        3.697213   -4.098321    1.856127
     18          1           0        5.051512   -2.242206   -0.232516
     19          1           0        4.450924   -3.858788   -0.564680
     20          1           0        3.126100   -0.269640   -0.930340
     21          1           0        1.692801   -4.086498    0.160428
     22          1           0       -0.347739   -2.658266   -0.422643
     23          1           0       -3.683100   -3.572716    1.926960
     24          1           0       -2.745763   -2.459716    2.952369
     25          1           0       -4.355526   -2.999165    3.461780
     26          1           0       -4.481640   -0.653857    2.589417
     27          1           0       -5.433280   -1.740601    1.589936
     28          1           0       -1.913726    0.199039    1.356816
     29          1           0       -4.739009   -1.960824   -0.914091
     30          1           0       -2.981054   -1.086734   -2.551772
     31          8           0        0.747715    1.187731   -2.974920
     32          1           0        0.965982    2.134415   -3.078199
     33          1           0        0.996335    0.674920   -3.767883
     34          6           0        2.973628    3.434157    2.522681
     35          1           0        2.935164    4.495505    2.796544
     36          1           0        2.621565    2.849666    3.382670
     37          1           0        4.024623    3.177563    2.350379
     38          6           0        2.126941    3.149556    1.263979
     39          1           0        2.191946    2.084732    1.000556
     40          1           0        2.529913    3.720662    0.416453
     41          6           0        0.646343    3.541995    1.492062
     42          1           0        0.590974    4.584076    1.829913
     43          1           0        0.232551    2.928660    2.307814
     44          6           0       -0.251674    3.362161    0.284092
     45          8           0       -0.190464    2.330057   -0.484077
     46          7           0       -1.134720    4.340042    0.002550
     47          1           0       -1.765410    4.256977   -0.789273
     48          1           0       -1.181029    5.187590    0.557553
     49         30           0       -0.151317    0.499356   -1.236393
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1944431      0.1740142      0.1231977
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1927.4843314465 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12429 LenP2D=   47775.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.84D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999960   -0.005993   -0.006496    0.001354 Ang=  -1.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08228319     A.U. after   11 cycles
            NFock= 11  Conv=0.46D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12429 LenP2D=   47775.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000047397    0.000050641    0.000131190
      3        6           0.000919693    0.000218980    0.001569876
      4        6          -0.000170941   -0.000704855   -0.002940367
      5        7          -0.000082665   -0.000457224   -0.000804549
      6        6           0.001582509    0.000446251   -0.001465013
      7        7           0.002390585   -0.005605123    0.002366205
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000376250   -0.000225412   -0.000002968
     10        6           0.001351468   -0.003518086   -0.000143639
     11        6          -0.003283309    0.005501385    0.001552999
     12        7          -0.000878906    0.000340804    0.000130926
     13        6          -0.002032833    0.002375103   -0.001241978
     14        7          -0.002595648   -0.005995431   -0.003138994
     15        1           0.000007499    0.000099449   -0.000011028
     16        1          -0.000001528    0.000076011   -0.000095261
     17        1          -0.000140787    0.000215879    0.000208271
     18        1           0.000075515   -0.000396928    0.000212988
     19        1          -0.000059542   -0.000176738   -0.000457160
     20        1          -0.000049383   -0.000304738    0.000554094
     21        1           0.000090961   -0.000055375    0.000266661
     22        1           0.000132794   -0.000106227    0.000467600
     23        1           0.000084294    0.000119157   -0.000007791
     24        1           0.000073068    0.000054373    0.000082973
     25        1           0.000096803   -0.000089051   -0.000022218
     26        1           0.000074953   -0.000026437    0.000117046
     27        1           0.000091493   -0.000128069   -0.000029881
     28        1          -0.000200791    0.000266561   -0.000042075
     29        1           0.000023735   -0.000119069   -0.000090632
     30        1          -0.000138895   -0.000046950    0.000021819
     31        8           0.003575835    0.000512842    0.000576898
     32        1           0.000928126   -0.000299971    0.000076674
     33        1          -0.000767329    0.000742200    0.000445528
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000048900   -0.000156972    0.000019254
     36        1          -0.000083771   -0.000139773    0.000112500
     37        1           0.000018722    0.000189448   -0.000086899
     38        6          -0.000798301   -0.000410306   -0.000820025
     39        1           0.000096842   -0.000036608    0.000016400
     40        1          -0.000165829   -0.000078587   -0.000318875
     41        6           0.001789905    0.000473237    0.001473213
     42        1           0.000002874    0.000165832    0.000395443
     43        1          -0.000289286    0.000120643    0.000015068
     44        6          -0.000849408   -0.003936274   -0.002001873
     45        8          -0.000760045    0.003571759    0.001269546
     46        7          -0.001144208    0.000925102   -0.000468537
     47        1           0.000343992    0.000197100    0.000010074
     48        1           0.000226677    0.000281531    0.000400024
     49       30          -0.000218386    0.006077647    0.002615127
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006077647 RMS     0.001405347

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.008187324 RMS     0.000962379
 Search for a local minimum.
 Step number   6 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6
 DE= -9.97D-04 DEPred=-9.73D-04 R= 1.03D+00
 TightC=F SS=  1.41D+00  RLast= 3.80D-01 DXNew= 2.0135D+00 1.1407D+00
 Trust test= 1.03D+00 RLast= 3.80D-01 DXMaxT set to 1.20D+00
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00195   0.00230   0.00230   0.00233   0.00316
     Eigenvalues ---    0.00527   0.00600   0.00757   0.01015   0.01243
     Eigenvalues ---    0.01384   0.01419   0.01519   0.01868   0.01878
     Eigenvalues ---    0.01896   0.01918   0.02032   0.02093   0.02133
     Eigenvalues ---    0.02162   0.02268   0.02294   0.02332   0.02413
     Eigenvalues ---    0.02418   0.02638   0.03035   0.03614   0.03695
     Eigenvalues ---    0.04020   0.04071   0.04576   0.04795   0.05210
     Eigenvalues ---    0.05286   0.05321   0.05341   0.05362   0.05375
     Eigenvalues ---    0.05412   0.05447   0.05544   0.05557   0.05737
     Eigenvalues ---    0.07553   0.07970   0.09289   0.09348   0.09514
     Eigenvalues ---    0.09713   0.11038   0.12032   0.12447   0.12867
     Eigenvalues ---    0.13035   0.13074   0.15296   0.15859   0.15965
     Eigenvalues ---    0.15981   0.15993   0.15996   0.15997   0.15998
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16002   0.16006   0.16035   0.16982   0.19253
     Eigenvalues ---    0.21727   0.21922   0.22186   0.22381   0.22782
     Eigenvalues ---    0.23059   0.23531   0.24433   0.24756   0.24836
     Eigenvalues ---    0.25191   0.26911   0.27274   0.27397   0.27750
     Eigenvalues ---    0.28340   0.30380   0.31851   0.32020   0.33441
     Eigenvalues ---    0.33551   0.33831   0.33856   0.33862   0.33928
     Eigenvalues ---    0.33945   0.33953   0.33967   0.34049   0.34074
     Eigenvalues ---    0.34122   0.34163   0.34173   0.34183   0.34192
     Eigenvalues ---    0.34221   0.36183   0.36270   0.36346   0.36427
     Eigenvalues ---    0.39537   0.40218   0.42709   0.43069   0.44926
     Eigenvalues ---    0.45094   0.45128   0.45170   0.45368   0.45680
     Eigenvalues ---    0.50313   0.50804   0.51355   0.51737   0.53403
     Eigenvalues ---    0.53702   0.56243   0.703471000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     6    5    4    3
 RFO step:  Lambda=-6.57766152D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.75305    0.00000    0.00431    0.24264
 Iteration  1 RMS(Cart)=  0.15772716 RMS(Int)=  0.01060047
 Iteration  2 RMS(Cart)=  0.02081739 RMS(Int)=  0.00063167
 Iteration  3 RMS(Cart)=  0.00033848 RMS(Int)=  0.00057882
 New curvilinear step failed, DQL= 3.57D-05 SP=-5.09D-03.
 ITry= 1 IFail=1 DXMaxC= 8.23D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13951796 RMS(Int)=  0.00689715
 Iteration  2 RMS(Cart)=  0.01599635 RMS(Int)=  0.00042529
 Iteration  3 RMS(Cart)=  0.00015478 RMS(Int)=  0.00040952
 New curvilinear step failed, DQL= 4.14D-05 SP=-2.81D-03.
 ITry= 2 IFail=1 DXMaxC= 7.16D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11948157 RMS(Int)=  0.00421141
 Iteration  2 RMS(Cart)=  0.01092729 RMS(Int)=  0.00031076
 Iteration  3 RMS(Cart)=  0.00004870 RMS(Int)=  0.00030886
 New curvilinear step failed, DQL= 6.96D-05 SP=-4.65D-04.
 ITry= 3 IFail=1 DXMaxC= 6.10D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09950502 RMS(Int)=  0.00280606
 Iteration  2 RMS(Cart)=  0.00685738 RMS(Int)=  0.00029108
 Iteration  3 RMS(Cart)=  0.00000866 RMS(Int)=  0.00029105
 New curvilinear step failed, DQL= 1.10D-04 SP=-3.39D-05.
 ITry= 4 IFail=1 DXMaxC= 5.04D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08004206 RMS(Int)=  0.00187998
 Iteration  2 RMS(Cart)=  0.00446377 RMS(Int)=  0.00032853
 New curvilinear step failed, DQL= 7.41D-05 SP=-3.13D-02.
 ITry= 5 IFail=1 DXMaxC= 3.97D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06091431 RMS(Int)=  0.00117590
 Iteration  2 RMS(Cart)=  0.00259740 RMS(Int)=  0.00037800
 New curvilinear step failed, DQL= 2.41D-05 SP=-9.01D-02.
 ITry= 6 IFail=1 DXMaxC= 2.91D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04257672 RMS(Int)=  0.00071147
 Iteration  2 RMS(Cart)=  0.00125677 RMS(Int)=  0.00041590
 New curvilinear step failed, DQL= 5.43D-06 SP=-1.31D-01.
 ITry= 7 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02670783 RMS(Int)=  0.00049454
 Iteration  2 RMS(Cart)=  0.00044791 RMS(Int)=  0.00043264
 New curvilinear step failed, DQL= 7.58D-07 SP=-1.74D-01.
 ITry= 8 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02029024 RMS(Int)=  0.00043395
 Iteration  2 RMS(Cart)=  0.00022792 RMS(Int)=  0.00042429
 New curvilinear step failed, DQL= 2.30D-07 SP=-3.10D-01.
 ITry= 9 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03015716 RMS(Int)=  0.00042003
 Iteration  2 RMS(Cart)=  0.00040177 RMS(Int)=  0.00038924
 New curvilinear step failed, DQL= 7.19D-07 SP=-1.63D-01.
 ITry=10 IFail=1 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 1.20D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03173324 RMS(Int)=  0.04905943 XScale=  5.00257410
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03168669 RMS(Int)=  0.03685884 XScale=  2.50371157
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03151653 RMS(Int)=  0.02475065 XScale=  1.67052464
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03115460 RMS(Int)=  0.01277973 XScale=  1.25231266
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03053108 RMS(Int)=  0.00251153 XScale=  0.99675857
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00610622 RMS(Int)=  0.01030971 XScale=  1.19137836
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00608017 RMS(Int)=  0.00782925 XScale=  1.13587001
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00605955 RMS(Int)=  0.00533550 XScale=  1.08507102
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00606902 RMS(Int)=  0.00283819 XScale=  1.03844744
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00627899 RMS(Int)=  0.00083426 XScale=  0.99595541
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00125580 RMS(Int)=  0.00231495 XScale=  1.02971568
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00127309 RMS(Int)=  0.00179682 XScale=  1.02122623
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00130196 RMS(Int)=  0.00129361 XScale=  1.01303737
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00135773 RMS(Int)=  0.00084031 XScale=  1.00528756
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00151184 RMS(Int)=  0.00059177 XScale=  0.99847093
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00030237 RMS(Int)=  0.00075908 XScale=  1.00392224
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00031132 RMS(Int)=  0.00068749 XScale=  1.00261989
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00032409 RMS(Int)=  0.00062910 XScale=  1.00140575
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00034487 RMS(Int)=  0.00058837 XScale=  1.00033279
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00039144 RMS(Int)=  0.00057048 XScale=  0.99956836
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00007237 RMS(Int)=  0.00056858 XScale=  0.99992533
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000184 RMS(Int)=  0.00056856 XScale=  0.99993069
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000188 RMS(Int)=  0.00056855 XScale=  0.99993482
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00000194 RMS(Int)=  0.00056854 XScale=  0.99993726
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00000204 RMS(Int)=  0.00056855 XScale=  0.99993706
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00000230 RMS(Int)=  0.00056857 XScale=  0.99993132
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00000062 RMS(Int)=  0.00056859 XScale=  0.99992547
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.00056859 XScale=  0.99992549
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004162 RMS(Int)=  0.00003856 XScale=  5.05967337
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004179 RMS(Int)=  0.00002940 XScale=  2.53091148
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004202 RMS(Int)=  0.00002050 XScale=  1.68803291
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004235 RMS(Int)=  0.00001238 XScale=  1.26662248
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004302 RMS(Int)=  0.00000796 XScale=  1.01376080
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000152 RMS(Int)=  0.00000795 XScale=  1.01388511
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00014   0.00000   0.00000  -0.00001  -7.67619
    Y1        6.25070  -0.00003   0.00000   0.00000   0.00001   6.25071
    Z1        3.45364   0.00051   0.00000   0.00000   0.00000   3.45363
    X8        7.77060   0.00052   0.00000   0.00000   0.00001   7.77061
    Y8        4.32172   0.00050   0.00000   0.00000  -0.00001   4.32172
    Z8        4.84352   0.00033   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851  -0.00084   0.00000   0.00000   0.00001  -5.43850
   Y34       -6.71216  -0.00046   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72043   0.00007   0.00000   0.00000   0.00000   4.72043
    R1        2.93611  -0.00031  -0.00006  -0.00165  -0.00175   2.93437
    R2        2.07150  -0.00009   0.00002  -0.00064  -0.00061   2.07088
    R3        2.06884   0.00001   0.00006   0.00007   0.00013   2.06897
    R4        2.07449   0.00010  -0.00011   0.00086   0.00075   2.07524
    R5        2.84118  -0.00015  -0.00082   0.00060  -0.00081   2.84037
    R6        2.06881   0.00013   0.00013   0.00031   0.00044   2.06924
    R7        2.07678   0.00010  -0.00017   0.00103   0.00086   2.07764
    R8        2.61879   0.00019   0.00006   0.00039   0.00020   2.61899
    R9        2.65419   0.00018  -0.00066   0.00052  -0.00038   2.65380
   R10        2.66859  -0.00109   0.00031  -0.00639  -0.00626   2.66233
   R11        2.03662   0.00013   0.00001  -0.00019  -0.00018   2.03644
   R12        2.57284  -0.00030  -0.00010   0.00095   0.00051   2.57335
   R13        1.91660   0.00004   0.00010  -0.00010   0.00000   1.91660
   R14        2.55109  -0.00003  -0.00061   0.00161   0.00100   2.55209
   R15        2.03617   0.00010   0.00002  -0.00042  -0.00040   2.03576
   R16        3.93466  -0.00806  -0.02490   0.00781  -0.01767   3.91699
   R17        2.93763  -0.00037   0.00013  -0.00136  -0.00096   2.93667
   R18        2.07275   0.00010   0.00004  -0.00009  -0.00005   2.07270
   R19        2.07247  -0.00005  -0.00011   0.00029   0.00018   2.07266
   R20        2.06936   0.00002   0.00000   0.00003   0.00003   2.06939
   R21        2.84353  -0.00021  -0.00035   0.00036  -0.00008   2.84344
   R22        2.07073   0.00010   0.00004   0.00024   0.00029   2.07102
   R23        2.07419   0.00007   0.00004   0.00018   0.00022   2.07441
   R24        2.61996  -0.00089  -0.00045   0.00077   0.00026   2.62023
   R25        2.64862   0.00078   0.00010   0.00088   0.00096   2.64958
   R26        2.66513  -0.00046  -0.00132   0.00147   0.00008   2.66521
   R27        2.03777  -0.00005  -0.00004  -0.00024  -0.00028   2.03749
   R28        2.58109   0.00003   0.00031   0.00016   0.00044   2.58153
   R29        1.91789  -0.00002  -0.00001   0.00021   0.00019   1.91808
   R30        2.55018  -0.00061   0.00017  -0.00251  -0.00234   2.54783
   R31        2.03816  -0.00003   0.00006  -0.00031  -0.00025   2.03791
   R32        3.94519  -0.00819  -0.02417   0.00370  -0.02062   3.92457
   R33        1.84625   0.00003   0.00003   0.00057   0.00060   1.84685
   R34        1.84534   0.00027   0.00033   0.00052   0.00085   1.84619
   R35        3.92071  -0.00296   0.00018  -0.03505  -0.03486   3.88585
   R36        2.07263   0.00016   0.00004   0.00042   0.00046   2.07309
   R37        2.07454  -0.00001  -0.00004   0.00033   0.00029   2.07483
   R38        2.07019   0.00005   0.00009  -0.00030  -0.00020   2.06999
   R39        2.91668  -0.00047  -0.00036  -0.00103  -0.00129   2.91539
   R40        2.07652  -0.00004   0.00000  -0.00049  -0.00050   2.07603
   R41        2.07599   0.00035   0.00038   0.00056   0.00093   2.07692
   R42        2.92645   0.00021  -0.00042   0.00681   0.00671   2.93317
   R43        2.07280  -0.00005   0.00007  -0.00030  -0.00023   2.07257
   R44        2.08115  -0.00005   0.00014  -0.00120  -0.00106   2.08009
   R45        2.86464  -0.00025   0.00106  -0.00326  -0.00209   2.86256
   R46        2.43406   0.00087  -0.00041   0.00332   0.00264   2.43670
   R47        2.54608  -0.00138  -0.00077  -0.00202  -0.00278   2.54329
   R48        3.74098  -0.00155  -0.00051  -0.01303  -0.01360   3.72738
   R49        1.91940   0.00021   0.00000   0.00081   0.00081   1.92022
   R50        1.91647  -0.00003   0.00010  -0.00027  -0.00017   1.91631
    A1        1.94200   0.00006  -0.00025   0.00240   0.00214   1.94414
    A2        1.91745  -0.00023  -0.00017  -0.00281  -0.00298   1.91447
    A3        1.95228   0.00035   0.00000   0.00415   0.00415   1.95642
    A4        1.88546   0.00006  -0.00002   0.00009   0.00007   1.88553
    A5        1.88889  -0.00011   0.00026   0.00013   0.00037   1.88927
    A6        1.87527  -0.00015   0.00019  -0.00426  -0.00406   1.87120
    A7        1.96809   0.00102  -0.00297   0.01011   0.00585   1.97394
    A8        1.91705  -0.00009   0.00016  -0.00014   0.00031   1.91736
    A9        1.90600  -0.00023   0.00112  -0.00084   0.00071   1.90671
   A10        1.89845  -0.00052  -0.00014  -0.00421  -0.00394   1.89451
   A11        1.91445  -0.00039   0.00139  -0.00393  -0.00215   1.91230
   A12        1.85647   0.00015   0.00063  -0.00168  -0.00122   1.85525
   A13        2.32468  -0.00092  -0.00213  -0.00087  -0.00294   2.32175
   A14        2.13173   0.00056   0.00132   0.00161   0.00258   2.13431
   A15        1.82591   0.00038   0.00050   0.00018   0.00090   1.82681
   A16        1.91553  -0.00099  -0.00116   0.00060  -0.00067   1.91486
   A17        2.23467   0.00047   0.00092  -0.00093   0.00004   2.23471
   A18        2.13266   0.00052   0.00032   0.00042   0.00081   2.13347
   A19        1.91219   0.00010   0.00033  -0.00127  -0.00108   1.91111
   A20        2.18075   0.00001   0.00025  -0.00142  -0.00112   2.17963
   A21        2.19017  -0.00011  -0.00056   0.00278   0.00227   2.19244
   A22        1.91549  -0.00093  -0.00073  -0.00102  -0.00165   1.91384
   A23        2.16918   0.00043   0.00009   0.00080   0.00084   2.17002
   A24        2.19841   0.00050   0.00067   0.00030   0.00090   2.19931
   A25        1.85558   0.00144   0.00106   0.00142   0.00244   1.85802
   A26        2.25598  -0.00004  -0.01990   0.06065   0.04027   2.29625
   A27        2.16679  -0.00132   0.01600  -0.05290  -0.03821   2.12858
   A28        1.94599   0.00006   0.00020   0.00012   0.00032   1.94631
   A29        1.93798   0.00016   0.00027   0.00083   0.00110   1.93907
   A30        1.91887  -0.00025  -0.00056  -0.00081  -0.00137   1.91750
   A31        1.89350  -0.00001   0.00017   0.00045   0.00061   1.89412
   A32        1.88155   0.00003  -0.00009  -0.00001  -0.00011   1.88145
   A33        1.88395   0.00001   0.00000  -0.00061  -0.00061   1.88334
   A34        1.96046  -0.00040  -0.00146   0.00196   0.00007   1.96052
   A35        1.90729  -0.00002  -0.00004  -0.00026  -0.00016   1.90713
   A36        1.91293   0.00028   0.00086   0.00036   0.00132   1.91426
   A37        1.90290   0.00019   0.00035  -0.00110  -0.00062   1.90228
   A38        1.91991   0.00007   0.00034  -0.00075  -0.00027   1.91964
   A39        1.85743  -0.00011   0.00001  -0.00033  -0.00038   1.85705
   A40        2.29305  -0.00014  -0.00096   0.00348   0.00242   2.29546
   A41        2.16233   0.00020   0.00035  -0.00253  -0.00218   2.16015
   A42        1.82631  -0.00008   0.00014  -0.00117  -0.00090   1.82540
   A43        1.91515  -0.00035  -0.00014   0.00029   0.00028   1.91542
   A44        2.23071   0.00033   0.00069   0.00043   0.00119   2.23190
   A45        2.13646   0.00011  -0.00036  -0.00071  -0.00100   2.13547
   A46        1.91230   0.00038   0.00029   0.00055   0.00085   1.91315
   A47        2.18310  -0.00011  -0.00031  -0.00011  -0.00041   2.18270
   A48        2.18771  -0.00027  -0.00008  -0.00034  -0.00041   2.18730
   A49        1.91188  -0.00111  -0.00115   0.00054  -0.00058   1.91130
   A50        2.16383   0.00070   0.00044   0.00212   0.00257   2.16639
   A51        2.20747   0.00041   0.00062  -0.00264  -0.00201   2.20547
   A52        1.85728   0.00133   0.00126   0.00024   0.00162   1.85890
   A53        2.08160  -0.00045   0.00584  -0.01692  -0.01148   2.07012
   A54        2.33398  -0.00096  -0.00685   0.01282   0.00590   2.33987
   A55        1.94565   0.00061  -0.00091   0.00220  -0.00170   1.94395
   A56        2.10236  -0.00032  -0.00120  -0.00716  -0.01135   2.09101
   A57        2.23512  -0.00029  -0.00596   0.00760  -0.00135   2.23377
   A58        1.88427  -0.00012  -0.00031   0.00028  -0.00003   1.88424
   A59        1.87504   0.00010   0.00003   0.00076   0.00079   1.87583
   A60        1.94210   0.00002   0.00061  -0.00097  -0.00036   1.94174
   A61        1.88197  -0.00004  -0.00016  -0.00020  -0.00036   1.88161
   A62        1.94417   0.00029   0.00012   0.00165   0.00177   1.94593
   A63        1.93353  -0.00026  -0.00031  -0.00148  -0.00179   1.93174
   A64        1.91956   0.00009  -0.00104  -0.00152  -0.00276   1.91679
   A65        1.90930   0.00028   0.00044   0.00132   0.00159   1.91089
   A66        1.93654  -0.00052   0.00121   0.00043   0.00225   1.93879
   A67        1.87247  -0.00010   0.00042  -0.00151  -0.00099   1.87148
   A68        1.91498  -0.00001  -0.00144  -0.00153  -0.00315   1.91183
   A69        1.90985   0.00028   0.00039   0.00278   0.00298   1.91283
   A70        1.91174   0.00029   0.00200  -0.00338  -0.00114   1.91061
   A71        1.90413   0.00041  -0.00049   0.00434   0.00401   1.90813
   A72        2.00309  -0.00177  -0.00087  -0.01566  -0.01718   1.98591
   A73        1.85665  -0.00027   0.00000   0.00162   0.00151   1.85816
   A74        1.90524   0.00090   0.00152   0.00891   0.01062   1.91586
   A75        1.87717   0.00053  -0.00221   0.00552   0.00348   1.88065
   A76        2.14378  -0.00122  -0.00271  -0.00817  -0.01179   2.13199
   A77        2.05859   0.00126   0.00109   0.00814   0.00926   2.06785
   A78        2.08071  -0.00003   0.00154  -0.00069   0.00135   2.08206
   A79        2.10658   0.00005   0.00102  -0.00218  -0.00106   2.10552
   A80        2.12014  -0.00020  -0.00123   0.00067  -0.00046   2.11968
   A81        2.05626   0.00016   0.00004   0.00081   0.00094   2.05720
   A82        1.79484   0.00010  -0.01472   0.05120   0.03761   1.83245
   A83        1.73797   0.00147  -0.02061   0.09868   0.08028   1.81825
   A84        2.27068  -0.00050   0.02897  -0.10676  -0.07968   2.19100
   A85        2.34234  -0.00301   0.04161  -0.18009  -0.13882   2.20353
   A86        1.80830   0.00089  -0.00869   0.04282   0.03562   1.84392
   A87        1.59098   0.00028  -0.00533   0.02401   0.01955   1.61053
   A88        2.95236   0.00025   0.03171  -0.06491  -0.03363   2.91873
   A89        3.31688  -0.00213  -0.02896   0.08384   0.05674   3.37362
    D1       -1.04402  -0.00001   0.00037   0.01997   0.02037  -1.02365
    D2        1.07646  -0.00004  -0.00169   0.02135   0.01953   1.09599
    D3        3.10611  -0.00004  -0.00019   0.01876   0.01864   3.12476
    D4       -3.13120   0.00002   0.00066   0.02017   0.02087  -3.11033
    D5       -1.01072  -0.00001  -0.00140   0.02155   0.02003  -0.99069
    D6        1.01894  -0.00001   0.00009   0.01896   0.01914   1.03808
    D7        1.07100   0.00014   0.00053   0.02472   0.02529   1.09629
    D8       -3.09171   0.00011  -0.00153   0.02610   0.02445  -3.06726
    D9       -1.06205   0.00011  -0.00003   0.02351   0.02356  -1.03849
   D10        1.98629   0.00068  -0.03695   0.23341   0.19623   2.18252
   D11       -1.10345   0.00029  -0.02964   0.20558   0.17589  -0.92756
   D12       -0.14470   0.00048  -0.03510   0.22986   0.19475   0.05005
   D13        3.04874   0.00008  -0.02779   0.20202   0.17441  -3.06003
   D14       -2.16861   0.00081  -0.03655   0.23642   0.19960  -1.96901
   D15        1.02484   0.00041  -0.02924   0.20858   0.17926   1.20409
   D16       -3.10496  -0.00030   0.01128  -0.03591  -0.02392  -3.12888
   D17        0.06418  -0.00033   0.00606  -0.03977  -0.03338   0.03079
   D18       -0.00874   0.00006   0.00493  -0.01152  -0.00608  -0.01482
   D19       -3.12279   0.00003  -0.00028  -0.01538  -0.01555  -3.13833
   D20        3.10502   0.00017  -0.00977   0.03217   0.02198   3.12699
   D21       -0.04931   0.00030  -0.00739   0.03969   0.03224  -0.01706
   D22        0.00248  -0.00010  -0.00414   0.01124   0.00673   0.00921
   D23        3.13135   0.00004  -0.00176   0.01877   0.01699  -3.13485
   D24        0.01186   0.00000  -0.00400   0.00774   0.00330   0.01517
   D25        3.04976   0.00067  -0.02298   0.10172   0.07891   3.12867
   D26        3.12782   0.00003   0.00086   0.01131   0.01210   3.13993
   D27       -0.11747   0.00070  -0.01812   0.10528   0.08771  -0.02976
   D28        0.00496   0.00010   0.00179  -0.00689  -0.00498  -0.00002
   D29        3.13249   0.00007   0.00442  -0.00100   0.00403   3.13651
   D30       -3.12382  -0.00004  -0.00061  -0.01443  -0.01531  -3.13913
   D31        0.00371  -0.00006   0.00203  -0.00854  -0.00630  -0.00259
   D32       -0.01015  -0.00006   0.00131  -0.00046   0.00104  -0.00911
   D33       -3.05475  -0.00077   0.02385  -0.09663  -0.07119  -3.12593
   D34       -3.13738  -0.00004  -0.00137  -0.00647  -0.00815   3.13765
   D35        0.10121  -0.00075   0.02117  -0.10265  -0.08038   0.02083
   D36       -2.92494  -0.00157   0.02001  -0.07519  -0.05436  -2.97930
   D37        0.91845   0.00105  -0.00960   0.05109   0.04054   0.95899
   D38       -0.82203  -0.00048   0.01070  -0.03469  -0.02267  -0.84469
   D39        0.09633  -0.00063  -0.00455   0.03838   0.03421   0.13054
   D40       -2.34347   0.00198  -0.03417   0.16465   0.12911  -2.21436
   D41        2.19924   0.00046  -0.01387   0.07888   0.06591   2.26515
   D42       -1.05278  -0.00010  -0.00273   0.00341   0.00069  -1.05208
   D43        3.11623  -0.00006  -0.00219   0.00370   0.00154   3.11777
   D44        1.08701  -0.00008  -0.00267   0.00405   0.00134   1.08835
   D45        1.06098   0.00004  -0.00219   0.00464   0.00246   1.06344
   D46       -1.05320   0.00008  -0.00165   0.00493   0.00331  -1.04989
   D47       -3.08242   0.00005  -0.00213   0.00528   0.00311  -3.07931
   D48       -3.13855   0.00000  -0.00237   0.00388   0.00152  -3.13703
   D49        1.03046   0.00003  -0.00183   0.00417   0.00237   1.03282
   D50       -0.99876   0.00001  -0.00231   0.00452   0.00216  -0.99659
   D51       -1.37427   0.00040   0.00511   0.00831   0.01346  -1.36081
   D52        1.69906  -0.00011  -0.00344   0.00322  -0.00034   1.69872
   D53        0.74243   0.00025   0.00435   0.00850   0.01287   0.75530
   D54       -2.46742  -0.00027  -0.00420   0.00340  -0.00093  -2.46835
   D55        2.77307   0.00027   0.00476   0.00704   0.01191   2.78497
   D56       -0.43678  -0.00025  -0.00378   0.00194  -0.00189  -0.43868
   D57        3.03055   0.00184   0.00968  -0.00035   0.00885   3.03941
   D58       -0.06674  -0.00025  -0.00495  -0.00040  -0.00542  -0.07216
   D59       -0.05249   0.00227   0.01699   0.00411   0.02077  -0.03172
   D60        3.13340   0.00018   0.00236   0.00405   0.00650   3.13990
   D61       -3.06151  -0.00069  -0.00196   0.00483   0.00320  -3.05831
   D62        0.09290  -0.00016   0.00249  -0.00315  -0.00057   0.09233
   D63        0.02716  -0.00110  -0.00865   0.00106  -0.00734   0.01983
   D64       -3.10161  -0.00057  -0.00420  -0.00692  -0.01111  -3.11272
   D65        0.05915  -0.00256  -0.01930  -0.00773  -0.02674   0.03241
   D66       -2.94908  -0.00199  -0.02036   0.01564  -0.00426  -2.95334
   D67       -3.12390  -0.00060  -0.00562  -0.00765  -0.01334  -3.13724
   D68        0.15106  -0.00003  -0.00668   0.01572   0.00914   0.16020
   D69        0.00911  -0.00050  -0.00319  -0.00604  -0.00933  -0.00022
   D70       -3.13693   0.00064   0.00472  -0.00154   0.00290  -3.13403
   D71        3.13784  -0.00103  -0.00766   0.00197  -0.00555   3.13230
   D72       -0.00820   0.00010   0.00025   0.00647   0.00669  -0.00151
   D73       -0.04108   0.00185   0.01354   0.00833   0.02175  -0.01933
   D74        2.93931   0.00127   0.01632  -0.02354  -0.00783   2.93147
   D75        3.10510   0.00068   0.00538   0.00367   0.00915   3.11426
   D76       -0.19770   0.00009   0.00816  -0.02819  -0.02043  -0.21813
   D77        1.41034  -0.00049   0.03002  -0.14667  -0.11739   1.29295
   D78       -2.82436  -0.00032   0.00589  -0.06467  -0.05894  -2.88331
   D79       -0.98595  -0.00050   0.00950  -0.07615  -0.06709  -1.05304
   D80       -1.55382   0.00004   0.02746  -0.11325  -0.08620  -1.64003
   D81        0.49466   0.00021   0.00333  -0.03125  -0.02776   0.46690
   D82        2.33307   0.00003   0.00694  -0.04272  -0.03590   2.29717
   D83       -2.27025  -0.00047  -0.01434  -0.01246  -0.02768  -2.29792
   D84        1.94324  -0.00022   0.00902  -0.08122  -0.07108   1.87216
   D85        0.01708  -0.00065   0.01141  -0.09937  -0.08818  -0.07110
   D86        0.88419  -0.00051   0.05578  -0.29390  -0.23901   0.64518
   D87       -1.18551  -0.00026   0.07914  -0.36266  -0.28242  -1.46792
   D88       -3.11166  -0.00070   0.08152  -0.38081  -0.29952   2.87200
   D89        3.12752   0.00004  -0.00164  -0.02768  -0.02936   3.09816
   D90        1.07514  -0.00006  -0.00180  -0.02573  -0.02748   1.04765
   D91       -1.03363  -0.00025  -0.00336  -0.03034  -0.03371  -1.06734
   D92       -1.05208   0.00010  -0.00153  -0.02686  -0.02844  -1.08052
   D93       -3.10447   0.00000  -0.00169  -0.02492  -0.02656  -3.13103
   D94        1.06994  -0.00019  -0.00325  -0.02953  -0.03278   1.03716
   D95        1.04277   0.00007  -0.00187  -0.02701  -0.02893   1.01384
   D96       -1.00962  -0.00002  -0.00203  -0.02507  -0.02705  -1.03667
   D97       -3.11839  -0.00022  -0.00359  -0.02967  -0.03327   3.13152
   D98        0.94114   0.00020   0.03666  -0.10262  -0.06592   0.87522
   D99       -1.08468   0.00013   0.03581  -0.10513  -0.06935  -1.15404
   D100       3.09105   0.00034   0.03960  -0.10488  -0.06521   3.02584
   D101       3.06584  -0.00003   0.03517  -0.10528  -0.07003   2.99581
   D102       1.04002  -0.00011   0.03432  -0.10778  -0.07347   0.96656
   D103      -1.06743   0.00010   0.03811  -0.10753  -0.06932  -1.13675
   D104      -1.16731   0.00001   0.03507  -0.10637  -0.07132  -1.23863
   D105       3.09006  -0.00006   0.03422  -0.10888  -0.07476   3.01530
   D106       0.98260   0.00014   0.03801  -0.10862  -0.07062   0.91199
   D107       0.73996   0.00065  -0.02182   0.19384   0.17269   0.91265
   D108      -2.38526  -0.00011  -0.03369   0.24564   0.21123  -2.17403
   D109       2.89335   0.00046  -0.01862   0.18509   0.16705   3.06040
   D110      -0.23187  -0.00030  -0.03049   0.23688   0.20559  -0.02628
   D111      -1.38225   0.00089  -0.01902   0.19448   0.17622  -1.20603
   D112       1.77571   0.00013  -0.03089   0.24628   0.21476   1.99047
   D113      -0.07113  -0.00002   0.01502  -0.12401  -0.10641  -0.17754
   D114       1.94242   0.00092   0.01619  -0.09985  -0.08333   1.85909
   D115      -1.94140  -0.00210   0.05218  -0.25697  -0.20373  -2.14513
   D116      -3.08282   0.00039   0.00321  -0.14133  -0.13781   3.06255
   D117      -1.06927   0.00132   0.00439  -0.11717  -0.11473  -1.18401
   D118       1.33009  -0.00170   0.04038  -0.27429  -0.23513   1.09496
   D119      -3.12671   0.00063   0.01520  -0.04959  -0.03395   3.12253
   D120       0.03668  -0.00005  -0.00168  -0.01124  -0.01247   0.02421
   D121       0.03065  -0.00009   0.00369   0.00035   0.00359   0.03424
   D122      -3.08915  -0.00077  -0.01319   0.03871   0.02507  -3.06408
         Item               Value     Threshold  Converged?
 Maximum Force            0.008210     0.000450     NO 
 RMS     Force            0.000975     0.000300     NO 
 Maximum Displacement     0.823551     0.001800     NO 
 RMS     Displacement     0.154012     0.001200     NO 
 Predicted change in Energy=-1.697164D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062067    3.307733    1.827585
      2          6           0       -4.009284    2.762727    0.374529
      3          6           0       -2.685163    2.143402    0.024780
      4          6           0       -2.323235    0.897781   -0.463259
      5          7           0       -1.469245    2.824066    0.199107
      6          6           0       -0.438991    2.018810   -0.181061
      7          7           0       -0.922789    0.829939   -0.601060
      8          6           0        4.112029    2.286953    2.563083
      9          6           0        4.699081    1.052250    1.824263
     10          6           0        3.876796    0.657918    0.627423
     11          6           0        2.680636   -0.035389    0.522121
     12          7           0        4.179104    1.042188   -0.686662
     13          6           0        3.190420    0.616661   -1.527867
     14          7           0        2.246004   -0.034674   -0.819605
     15          1           0       -3.862844    2.516217    2.558837
     16          1           0       -5.057086    3.715920    2.032576
     17          1           0       -3.338553    4.117428    1.991590
     18          1           0       -4.793727    2.012555    0.229934
     19          1           0       -4.230498    3.579671   -0.327206
     20          1           0       -2.967622    0.076365   -0.730358
     21          1           0       -1.379823    3.770638    0.552169
     22          1           0        0.599164    2.304801   -0.149812
     23          1           0        4.068783    3.165089    1.907312
     24          1           0        3.101439    2.080343    2.935906
     25          1           0        4.742288    2.541137    3.421772
     26          1           0        4.748189    0.205258    2.517996
     27          1           0        5.731982    1.261778    1.517300
     28          1           0        2.111741   -0.497891    1.312659
     29          1           0        5.010659    1.551395   -0.968548
     30          1           0        3.190460    0.781229   -2.593652
     31          8           0       -0.408902   -1.199519   -3.097058
     32          1           0       -0.566303   -2.138153   -3.319163
     33          1           0       -0.778878   -0.605368   -3.778645
     34          6           0       -2.877933   -3.551925    2.497945
     35          1           0       -2.846002   -4.607583    2.794662
     36          1           0       -2.491594   -2.953569    3.333535
     37          1           0       -3.929660   -3.283040    2.351481
     38          6           0       -2.068642   -3.309104    1.207136
     39          1           0       -2.152825   -2.255601    0.907246
     40          1           0       -2.488919   -3.914279    0.391620
     41          6           0       -0.573404   -3.673610    1.408663
     42          1           0       -0.497464   -4.674905    1.849700
     43          1           0       -0.123465   -2.978368    2.133795
     44          6           0        0.247604   -3.610130    0.137233
     45          8           0        0.257006   -2.568145   -0.622270
     46          7           0        0.937580   -4.703584   -0.236414
     47          1           0        1.485789   -4.702658   -1.091980
     48          1           0        0.899549   -5.562519    0.301279
     49         30           0        0.323614   -0.696952   -1.242543
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552800   0.000000
     3  C    2.549831   1.503058   0.000000
     4  C    3.752249   2.650032   1.385909   0.000000
     5  N    3.099774   2.546828   1.404333   2.208755   0.000000
     6  C    4.338509   3.689049   2.259022   2.210592   1.361759
     7  N    4.678979   3.770131   2.285349   1.408843   2.217075
     8  C    8.270356   8.424479   7.257094   7.245768   6.085021
     9  C    9.046819   8.992390   7.678269   7.387119   6.620325
    10  C    8.455026   8.166054   6.754935   6.299802   5.784099
    11  C    7.638373   7.253017   5.812596   5.184641   5.049983
    12  N    8.909042   8.434220   6.988346   6.507778   5.988616
    13  C    8.432052   7.749867   6.266109   5.622527   5.437606
    14  N    7.613873   6.955576   5.456502   4.677007   4.797212
    15  H    1.095864   2.203046   2.819108   3.758031   3.375265
    16  H    1.094852   2.180731   3.482827   4.652424   4.126696
    17  H    1.098169   2.213590   2.862174   4.174120   2.894839
    18  H    2.182957   1.094996   2.122558   2.797601   3.422233
    19  H    2.178404   1.099439   2.138883   3.293736   2.910750
    20  H    4.264109   3.085835   2.218707   1.077638   3.264798
    21  H    3.005895   2.821614   2.151732   3.189738   1.014223
    22  H    5.161690   4.660732   3.292922   3.258583   2.160948
    23  H    8.132492   8.232039   7.085447   7.184579   5.805515
    24  H    7.351917   7.588721   6.477916   6.509982   5.379065
    25  H    8.980299   9.269563   8.177089   8.228955   7.003482
    26  H    9.366036   9.371682   8.076339   7.705355   7.133854
    27  H   10.010275   9.922249   8.593789   8.303109   7.485722
    28  H    7.270752   6.998475   5.625420   4.977027   5.009876
    29  H    9.654918   9.199486   7.782213   7.380279   6.706136
    30  H    8.861699   8.035717   6.575306   5.912106   5.803925
    31  O    7.610062   6.380757   5.109046   3.873014   5.308321
    32  H    8.268437   7.036768   5.831229   4.523262   6.149565
    33  H    7.584293   6.247274   5.065145   3.954273   5.297181
    34  C    6.993315   6.757490   6.212122   5.373668   6.922595
    35  H    8.066367   7.844216   7.298898   6.418440   7.991356
    36  H    6.628587   6.613254   6.079839   5.410812   6.652135
    37  H    6.612887   6.361287   6.033953   5.289861   6.926983
    38  C    6.938388   6.428565   5.613189   4.533533   6.244291
    39  H    5.953395   5.377159   4.518115   3.442549   5.174143
    40  H    7.529558   6.847934   6.071950   4.890214   6.817777
    41  C    7.815716   7.368930   6.341316   5.240574   6.669734
    42  H    8.742391   8.356278   7.389566   6.303813   7.739728
    43  H    7.424380   7.152256   6.102686   5.158315   6.262778
    44  C    8.323904   7.667510   6.458863   5.224086   6.659600
    45  O    7.692992   6.900220   5.592290   4.323838   5.721061
    46  N    9.666321   8.977222   7.750723   6.485342   7.915049
    47  H   10.171968   9.385011   8.093981   6.802122   8.188449
    48  H   10.277578   9.664974   8.503402   7.259913   8.715299
    49  Zn   6.685610   5.775665   4.327408   3.186890   4.205980
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350509   0.000000
     8  C    5.321091   6.122424   0.000000
     9  C    5.599585   6.126748   1.554020   0.000000
    10  C    4.596922   4.957296   2.540841   1.504685   0.000000
    11  C    3.800825   3.872338   3.407005   2.636788   1.386565
    12  N    4.747234   5.107024   3.480630   2.564220   1.402096
    13  C    4.117346   4.221724   4.513879   3.701698   2.262319
    14  N    3.440020   3.291895   4.507170   3.766833   2.287588
    15  H    4.413300   4.633832   7.978168   8.717187   8.190584
    16  H    5.395106   5.688351   9.294948  10.115401   9.546732
    17  H    4.187131   4.833770   7.693401   8.603887   8.117292
    18  H    4.374092   4.131984   9.210394   9.673545   8.784703
    19  H    4.102824   4.310099   8.923152   9.526492   8.670420
    20  H    3.235552   2.183102   8.115104   8.139827   7.001988
    21  H    2.119361   3.191634   6.033699   6.779449   6.109561
    22  H    1.077280   2.166837   4.438506   4.719658   3.749559
    23  H    5.098557   6.054803   1.096826   2.206413   2.821503
    24  H    4.717406   5.501641   1.096803   2.201178   2.820207
    25  H    6.332368   7.155730   1.095072   2.184190   3.479077
    26  H    6.122150   6.502209   2.177197   1.095934   2.130373
    27  H    6.445032   6.997136   2.183780   1.097730   2.144351
    28  H    3.882167   3.825418   3.649667   3.059249   2.218301
    29  H    5.526056   5.988434   3.717661   2.854124   2.151992
    30  H    4.530466   4.570735   5.450542   4.676255   3.295692
    31  O    4.342993   3.257728   8.039372   7.441865   5.974031
    32  H    5.210014   4.040389   8.721765   8.022330   6.567700
    33  H    4.465920   3.489680   8.514928   8.009264   6.533347
    34  C    6.645194   5.712018   9.108035   8.891761   8.176062
    35  H    7.652301   6.693005   9.798084   9.481754   8.810133
    36  H    6.425739   5.679535   8.465489   8.368411   7.805272
    37  H    6.834336   5.888579   9.784598   9.670981   8.913152
    38  C    5.741910   4.659853   8.447197   8.074920   7.170883
    39  H    4.732043   3.648086   7.913595   7.663643   6.702479
    40  H    6.303310   5.093700   9.313595   8.853599   7.841104
    41  C    5.911763   4.943987   7.669047   7.092642   6.259133
    42  H    6.995230   6.040732   8.379965   7.733372   7.004792
    43  H    5.516331   4.756212   6.771064   6.292746   5.611936
    44  C    5.679586   4.650711   7.456146   6.663295   5.623838
    45  O    4.660391   3.597130   6.969910   6.230956   5.007204
    46  N    6.862114   5.849258   8.172021   7.178086   6.175023
    47  H    7.050722   6.054080   8.313319   7.207543   6.116292
    48  H    7.713683   6.708104   8.777814   7.778889   6.903928
    49  Zn   3.013914   2.072780   6.143172   5.622252   4.237635
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206294   0.000000
    13  C    2.210769   1.366087   0.000000
    14  N    1.410367   2.216795   1.348256   0.000000
    15  H    7.312731   8.796531   8.370065   7.432291   0.000000
    16  H    8.730758   9.992513   9.502817   8.691204   1.772697
    17  H    7.458945   8.552503   8.201795   7.505335   1.777787
    18  H    7.755356   9.071574   8.293672   7.406112   2.558126
    19  H    7.845622   8.791441   8.080287   7.433104   3.097636
    20  H    5.786537   7.211825   6.232931   5.215572   4.192029
    21  H    5.565435   6.315125   5.929691   5.432199   3.430114
    22  H    3.203202   3.833845   3.385773   2.938341   5.224078
    23  H    3.753500   3.353741   4.366515   4.582258   7.984749
    24  H    3.237245   3.919455   4.698463   4.394194   6.988090
    25  H    4.392820   4.409451   5.532705   5.554775   8.648328
    26  H    2.883783   3.360676   4.354870   4.178286   8.915833
    27  H    3.461753   2.705014   4.018551   4.392489   9.732373
    28  H    1.078193   3.262379   3.236411   2.186126   6.806869
    29  H    3.188884   1.015005   2.121281   3.190786   9.597519
    30  H    3.261108   2.163822   1.078416   2.169086   8.905472
    31  O    4.898867   5.646686   4.326199   3.686757   7.597734
    32  H    5.451578   6.289954   4.991064   4.310625   8.190313
    33  H    5.548847   6.070946   4.723842   4.269838   7.708360
    34  C    6.867867   9.002742   8.391018   7.044993   6.147854
    35  H    7.524170   9.663935   9.078291   7.739699   7.199868
    36  H    6.570524   8.753643   8.286438   6.943584   5.692015
    37  H    7.588795   9.679358   8.997363   7.664626   5.803347
    38  C    5.808795   7.845670   7.109825   5.783229   6.243446
    39  H    5.332918   7.315004   6.536814   5.221516   5.331244
    40  H    6.464296   8.378054   7.514568   6.240023   6.923567
    41  C    4.960987   7.015374   6.418412   5.114303   7.103328
    42  H    5.778226   7.809518   7.280736   6.015277   7.971254
    43  H    4.372826   6.529315   6.108506   4.796071   6.659886
    44  C    4.341262   6.146508   5.412808   4.206308   7.764797
    45  O    3.687610   5.331182   4.423575   3.227000   7.276218
    46  N    5.040404   6.612420   5.920148   4.883729   9.109502
    47  H    5.080982   6.357789   5.602760   4.737318   9.697860
    48  H    5.811215   7.440005   6.839308   5.798827   9.645876
    49  Zn   3.017823   4.265960   3.166318   2.076794   6.503951
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765289   0.000000
    18  H    2.494059   3.106679   0.000000
    19  H    2.504074   2.541961   1.755985   0.000000
    20  H    5.024543   4.886388   2.829426   3.745737   0.000000
    21  H    3.964450   2.455366   3.853496   2.989334   4.220621
    22  H    6.224728   4.834960   5.414137   4.998239   4.245577
    23  H    9.143336   7.468780   9.093185   8.604825   8.124562
    24  H    8.369747   6.820187   8.346288   8.164141   7.368238
    25  H    9.966831   8.356441  10.069896   9.779789   9.097143
    26  H   10.426112   8.998754   9.977460  10.004931   8.372703
    27  H   11.076656   9.521255  10.630688  10.393548   9.063127
    28  H    8.346651   7.174108   7.426986   7.716195   5.504872
    29  H   10.726202   9.222596   9.888124   9.482837   8.116983
    30  H    9.901335   8.647699   8.557806   8.248556   6.472301
    31  O    8.490012   7.921308   6.372831   6.716943   3.711629
    32  H    9.114737   8.661510   6.906198   7.421027   4.168013
    33  H    8.411117   7.883676   6.248298   6.429670   3.814107
    34  C    7.601767   7.699840   6.306947   7.789132   4.857414
    35  H    8.645830   8.775725   7.361908   8.870965   5.863440
    36  H    7.263355   7.246872   6.292419   7.688175   5.091397
    37  H    7.096354   7.432755   5.769826   7.373104   4.659275
    38  C    7.678745   7.575052   6.058141   7.381263   4.002930
    39  H    6.734996   6.572461   5.064610   6.315932   2.963732
    40  H    8.216335   8.233474   6.361261   7.727166   4.172916
    41  C    8.665901   8.287709   7.178649   8.306483   4.936598
    42  H    9.551416   9.241052   8.111944   9.317322   5.944152
    43  H    8.316511   7.791491   7.095445   8.119860   5.062015
    44  C    9.241379   8.718619   7.552364   8.483062   4.967961
    45  O    8.647385   8.028524   6.871606   7.617112   4.171731
    46  N   10.581701  10.052839   8.841487   9.763687   6.192132
    47  H   11.110559  10.515541   9.288372  10.092462   6.542377
    48  H   11.161019  10.701404   9.476298  10.502001   6.914933
    49  Zn   7.691020   6.859252   5.974679   6.314054   3.419442
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.560829   0.000000
    23  H    5.647159   4.124331   0.000000
    24  H    5.349860   3.979123   1.780571   0.000000
    25  H    6.872156   5.475175   1.771021   1.772225   0.000000
    26  H    7.357237   5.360941   3.097600   2.530292   2.504631
    27  H    7.602869   5.496633   2.557525   3.098749   2.498653
    28  H    5.566839   3.504538   4.195359   3.203393   4.539144
    29  H    6.933677   4.549641   3.429535   4.378318   4.508495
    30  H    6.302400   3.874073   5.168454   5.680813   6.456839
    31  O    6.241955   4.688573   8.008944   7.712111   9.111664
    32  H    7.110755   5.580586   8.770658   8.388918   9.773285
    33  H    6.185993   4.851444   8.369364   8.207015   9.603633
    34  C    7.723361   7.307671   9.681114   8.226004   9.800338
    35  H    8.796195   8.265600  10.441076   8.950998  10.444118
    36  H    7.361181   7.024026   9.083536   7.535277   9.084527
    37  H    7.713207   7.615161  10.283518   8.862493  10.500917
    38  C    7.143263   6.361951   8.948374   7.665803   9.247632
    39  H    6.085981   5.430293   8.312185   7.107965   8.767789
    40  H    7.766197   6.964650   9.768225   8.582598  10.156012
    41  C    7.536625   6.288494   8.280480   6.996065   8.422130
    42  H    8.590072   7.342815   9.073006   7.730804   9.055257
    43  H    7.044790   5.800770   7.440988   6.052599   7.469899
    44  C    7.569441   5.932318   7.977354   6.954023   8.296292
    45  O    6.651217   4.907738   7.334739   6.508445   7.910549
    46  N    8.820695   7.017085   8.735903   7.795356   8.963488
    47  H    9.094597   7.125886   8.807329   8.052533   9.135169
    48  H    9.610739   7.885965   9.423085   8.378719   9.495966
    49  Zn   5.107059   3.206323   6.234038   5.734904   7.194841
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756551   0.000000
    28  H    2.982970   4.030440   0.000000
    29  H    3.746594   2.604540   4.219858   0.000000
    30  H    5.374681   4.856973   4.249593   2.558757   0.000000
    31  O    7.752278   8.066024   5.127527   6.439699   4.139105
    32  H    8.234551   8.638246   5.596084   7.088065   4.812736
    33  H    8.417438   8.597939   5.855647   6.787268   4.368353
    34  C    8.501444   9.912821   5.968993  10.014506   9.029174
    35  H    8.995094  10.472003   6.607959  10.668734   9.721733
    36  H    7.940891   9.417805   5.595087   9.751226   9.020310
    37  H    9.354198  10.709741   6.733108  10.692224   9.574379
    38  C    7.780635   9.046485   5.038815   8.858586   7.670396
    39  H    7.501622   8.655305   4.630382   8.326303   7.073141
    40  H    8.594637   9.779669   5.803973   9.379089   7.950785
    41  C    6.677993   8.007980   4.159858   8.008344   7.073245
    42  H    7.195797   8.611660   4.954172   8.777742   7.944404
    43  H    5.832333   7.255699   3.438486   7.516816   6.889516
    44  C    6.362427   7.464480   3.813485   7.109907   5.949972
    45  O    6.141967   7.015798   3.386731   6.299820   4.869272
    46  N    6.797371   7.851582   4.633157   7.500051   6.380848
    47  H    6.911064   7.772579   4.884073   7.180050   5.935818
    48  H    7.279638   8.449979   5.304976   8.313932   7.339758
    49  Zn   5.876436   6.379953   3.125073   5.205624   3.497045
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977312   0.000000
    33  H    0.976964   1.614231   0.000000
    34  C    6.552403   6.417253   7.244571   0.000000
    35  H    7.229573   6.976674   7.968632   1.097030   0.000000
    36  H    6.983325   6.973525   7.683134   1.097952   1.775317
    37  H    6.813470   6.691722   7.394308   1.095391   1.767807
    38  C    5.072590   4.910757   5.816502   1.542758   2.193302
    39  H    4.493443   4.515904   5.154471   2.176364   3.094293
    40  H    4.885413   4.541034   5.591443   2.172381   2.526419
    41  C    5.142928   4.970918   6.030298   2.551900   2.820993
    42  H    6.046203   5.758212   6.951158   2.710708   2.532413
    43  H    5.532414   5.535054   6.404502   2.837016   3.240878
    44  C    4.086892   3.843936   5.041465   3.917312   4.198481
    45  O    2.905366   2.852362   3.858530   4.531160   5.046126
    46  N    4.719616   4.283276   5.682342   4.833340   4.848930
    47  H    4.458943   3.968389   5.397654   5.766613   5.820605
    48  H    5.683002   5.194479   6.635981   4.810114   4.599784
    49  Zn   2.056302   2.679807   2.766892   5.691399   6.452792
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772291   0.000000
    38  C    2.197013   2.184855   0.000000
    39  H    2.547312   2.509698   1.098585   0.000000
    40  H    3.094808   2.513017   1.099061   1.769192   0.000000
    41  C    2.811235   3.507977   1.552165   2.180995   2.182086
    42  H    3.023462   3.737518   2.178739   3.079200   2.582720
    43  H    2.654812   3.824569   2.179861   2.478934   3.083257
    44  C    4.260355   4.739137   2.569106   2.861771   2.765100
    45  O    4.832364   5.184828   3.050309   2.871305   3.221825
    46  N    5.250364   5.692554   3.614662   4.105019   3.571880
    47  H    6.201941   6.572658   4.456670   4.819181   4.315196
    48  H    5.244144   5.720193   3.835181   4.540913   3.769161
    49  Zn   5.827367   6.139641   4.306641   3.630941   4.575153
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096756   0.000000
    43  H    1.100737   1.760347   0.000000
    44  C    1.514800   2.149748   2.126752   0.000000
    45  O    2.456893   3.334411   2.812283   1.289444   0.000000
    46  N    2.459715   2.532201   3.117704   1.345853   2.274240
    47  H    3.398887   3.547893   3.996060   2.058563   2.507325
    48  H    2.638914   2.266520   3.329040   2.064889   3.198762
    49  Zn   4.085833   5.104924   4.099317   3.224309   1.972445
                   46         47         48         49
    46  N    0.000000
    47  H    1.016134   0.000000
    48  H    1.014066   1.739026   0.000000
    49  Zn   4.176404   4.173607   5.137006   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.278428   -3.734331    1.286934
      2          6           0        4.157183   -3.077384   -0.114818
      3          6           0        2.827121   -2.415446   -0.342756
      4          6           0        2.461140   -1.131023   -0.712971
      5          7           0        1.610710   -3.091606   -0.154866
      6          6           0        0.575633   -2.245804   -0.414905
      7          7           0        1.056702   -1.034326   -0.768132
      8          6           0       -3.825521   -2.666767    2.545946
      9          6           0       -4.429915   -1.370784    1.937577
     10          6           0       -3.666342   -0.895426    0.731316
     11          6           0       -2.465734   -0.211768    0.614200
     12          7           0       -4.045342   -1.172394   -0.589866
     13          6           0       -3.096009   -0.695763   -1.448808
     14          7           0       -2.103811   -0.113885   -0.745420
     15          1           0        4.132466   -2.999508    2.086713
     16          1           0        5.275799   -4.170224    1.405047
     17          1           0        3.550850   -4.544773    1.427619
     18          1           0        4.945605   -2.328588   -0.244099
     19          1           0        4.326245   -3.840139   -0.888374
     20          1           0        3.104387   -0.299846   -0.951048
     21          1           0        1.523992   -4.061505    0.128727
     22          1           0       -0.464144   -2.519727   -0.348852
     23          1           0       -3.832737   -3.491764    1.823204
     24          1           0       -2.792955   -2.503025    2.877566
     25          1           0       -4.413096   -2.978646    3.415814
     26          1           0       -4.427054   -0.579708    2.696038
     27          1           0       -5.481273   -1.542262    1.672522
     28          1           0       -1.847314    0.180390    1.405570
     29          1           0       -4.899515   -1.647208   -0.864045
     30          1           0       -3.156094   -0.776975   -2.522482
     31          8           0        0.444815    1.189565   -3.068717
     32          1           0        0.606294    2.140480   -3.226278
     33          1           0        0.767339    0.645393   -3.813239
     34          6           0        3.250897    3.067394    2.546766
     35          1           0        3.253214    4.097122    2.925091
     36          1           0        2.899658    2.411013    3.353793
     37          1           0        4.288437    2.796946    2.322597
     38          6           0        2.369419    2.936269    1.287439
     39          1           0        2.419138    1.908252    0.903256
     40          1           0        2.755738    3.597443    0.499059
     41          6           0        0.893685    3.303573    1.598102
     42          1           0        0.858867    4.268467    2.118334
     43          1           0        0.471342    2.560028    2.291203
     44          6           0        0.004652    3.349879    0.372502
     45          8           0       -0.063532    2.370296   -0.463221
     46          7           0       -0.685350    4.478017    0.122457
     47          1           0       -1.278617    4.550781   -0.699290
     48          1           0       -0.603655    5.291987    0.721714
     49         30           0       -0.195712    0.554012   -1.220967
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1968469      0.1729891      0.1237946
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1930.9637634465 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12436 LenP2D=   47871.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.82D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999388   -0.016956   -0.013962    0.027220 Ang=  -4.01 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08496860     A.U. after   12 cycles
            NFock= 12  Conv=0.34D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12436 LenP2D=   47871.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000305750    0.000364985    0.000246130
      3        6           0.001168150   -0.000011794    0.002439969
      4        6          -0.001168931   -0.000860585   -0.002767581
      5        7          -0.000181926   -0.000589672   -0.001435723
      6        6           0.000311767    0.001048656   -0.000558599
      7        7           0.005460559   -0.003736274    0.000268777
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000219471   -0.000742540    0.000147631
     10        6           0.000316636   -0.001850752   -0.000498293
     11        6          -0.001180731    0.003658048    0.000916233
     12        7          -0.000986008    0.000420156   -0.000065037
     13        6          -0.000335483    0.000613396   -0.001654846
     14        7          -0.004933700   -0.002509785   -0.000471189
     15        1          -0.000114273   -0.000096649    0.000148322
     16        1           0.000251851    0.000127979    0.000071374
     17        1          -0.000274749    0.000400452    0.000068081
     18        1           0.000067316   -0.000227821    0.000202343
     19        1          -0.000047205   -0.000135649   -0.000125660
     20        1          -0.000245440   -0.000194229    0.000188513
     21        1           0.000134614   -0.000181070    0.000122821
     22        1           0.000311704    0.000092125    0.000233755
     23        1           0.000072484    0.000124464   -0.000015688
     24        1           0.000107346   -0.000032763    0.000015533
     25        1           0.000028296   -0.000013454    0.000011545
     26        1           0.000142459    0.000055368    0.000081093
     27        1          -0.000049993   -0.000062315    0.000004483
     28        1           0.000040907   -0.000121502    0.000106036
     29        1          -0.000013480   -0.000226299   -0.000101251
     30        1           0.000077392   -0.000022501   -0.000035982
     31        8          -0.000907289    0.000572572    0.000276259
     32        1           0.001431553   -0.000084553   -0.000265952
     33        1           0.000770729    0.000363290    0.000085805
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000035791    0.000089357    0.000059524
     36        1          -0.000039354   -0.000124254   -0.000057072
     37        1          -0.000154171    0.000074447   -0.000128668
     38        6          -0.001295989    0.000163538   -0.000820037
     39        1           0.000255354    0.000062308   -0.000397380
     40        1           0.000048334   -0.000111981    0.000168899
     41        6           0.003766888    0.000181379    0.002366420
     42        1           0.000208755    0.000062039   -0.000386889
     43        1          -0.000950494   -0.000023625    0.000040509
     44        6          -0.005254837   -0.003512709   -0.003222361
     45        8           0.001552776    0.001693276    0.001606088
     46        7          -0.000755822    0.000808931   -0.000629709
     47        1           0.000401730    0.000048538    0.000477296
     48        1           0.000887873    0.000389688    0.000730647
     49       30           0.000732922    0.004528809    0.003240989
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.005460559 RMS     0.001284209

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007082545 RMS     0.000784027
 Search for a local minimum.
 Step number   7 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7
 DE= -2.69D-03 DEPred=-1.70D-03 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 1.01D+00 DXNew= 2.0135D+00 3.0226D+00
 Trust test= 1.58D+00 RLast= 1.01D+00 DXMaxT set to 2.01D+00
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00152   0.00230   0.00230   0.00233   0.00262
     Eigenvalues ---    0.00506   0.00615   0.00771   0.01023   0.01324
     Eigenvalues ---    0.01429   0.01490   0.01581   0.01864   0.01878
     Eigenvalues ---    0.01897   0.01929   0.02069   0.02092   0.02129
     Eigenvalues ---    0.02155   0.02266   0.02293   0.02330   0.02417
     Eigenvalues ---    0.02491   0.02667   0.03008   0.03586   0.03750
     Eigenvalues ---    0.03977   0.04044   0.04494   0.04784   0.05245
     Eigenvalues ---    0.05281   0.05322   0.05354   0.05364   0.05389
     Eigenvalues ---    0.05457   0.05550   0.05564   0.05658   0.06192
     Eigenvalues ---    0.07472   0.07995   0.09248   0.09353   0.09531
     Eigenvalues ---    0.09550   0.11133   0.12024   0.12534   0.12860
     Eigenvalues ---    0.12974   0.13019   0.13700   0.15469   0.15921
     Eigenvalues ---    0.15992   0.15996   0.15997   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16005   0.16024   0.16038   0.16076   0.18667
     Eigenvalues ---    0.21302   0.21923   0.22056   0.22353   0.22763
     Eigenvalues ---    0.22995   0.23528   0.24546   0.24632   0.24871
     Eigenvalues ---    0.24931   0.25781   0.27236   0.27356   0.27743
     Eigenvalues ---    0.28334   0.30343   0.31857   0.32019   0.33445
     Eigenvalues ---    0.33558   0.33831   0.33856   0.33864   0.33929
     Eigenvalues ---    0.33945   0.33956   0.33966   0.34048   0.34074
     Eigenvalues ---    0.34122   0.34165   0.34174   0.34185   0.34191
     Eigenvalues ---    0.34221   0.36183   0.36270   0.36343   0.36422
     Eigenvalues ---    0.39519   0.40303   0.42748   0.43063   0.44932
     Eigenvalues ---    0.45095   0.45130   0.45170   0.45369   0.45659
     Eigenvalues ---    0.50295   0.50751   0.51362   0.51739   0.53425
     Eigenvalues ---    0.53701   0.56185   0.703101000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     7    6    5    4    3
 RFO step:  Lambda=-5.67467471D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.74271    0.00000    0.00208    0.00254    0.25267
 Iteration  1 RMS(Cart)=  0.15120004 RMS(Int)=  0.01452017
 Iteration  2 RMS(Cart)=  0.03688767 RMS(Int)=  0.00135971
 Iteration  3 RMS(Cart)=  0.00096835 RMS(Int)=  0.00128422
 New curvilinear step failed, DQL= 8.99D-05 SP=-9.81D-03.
 ITry= 1 IFail=1 DXMaxC= 8.50D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13723677 RMS(Int)=  0.00995820
 Iteration  2 RMS(Cart)=  0.02532383 RMS(Int)=  0.00126305
 Iteration  3 RMS(Cart)=  0.00041687 RMS(Int)=  0.00124805
 New curvilinear step failed, DQL= 6.89D-05 SP=-3.48D-03.
 ITry= 2 IFail=1 DXMaxC= 7.19D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11955448 RMS(Int)=  0.00622949
 Iteration  2 RMS(Cart)=  0.01379041 RMS(Int)=  0.00124254
 Iteration  3 RMS(Cart)=  0.00012990 RMS(Int)=  0.00124111
 New curvilinear step failed, DQL= 6.74D-05 SP=-3.15D-04.
 ITry= 3 IFail=1 DXMaxC= 5.88D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10081868 RMS(Int)=  0.00343838
 Iteration  2 RMS(Cart)=  0.00662839 RMS(Int)=  0.00124728
 Iteration  3 RMS(Cart)=  0.00002057 RMS(Int)=  0.00124726
 New curvilinear step failed, DQL= 8.23D-05 SP=-1.13D-04.
 ITry= 4 IFail=1 DXMaxC= 4.56D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08000771 RMS(Int)=  0.00233065
 Iteration  2 RMS(Cart)=  0.00380249 RMS(Int)=  0.00125323
 Iteration  3 RMS(Cart)=  0.00000326 RMS(Int)=  0.00125323
 New curvilinear step failed, DQL= 6.18D-05 SP=-2.72D-05.
 ITry= 5 IFail=1 DXMaxC= 3.25D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06020581 RMS(Int)=  0.00167344
 Iteration  2 RMS(Cart)=  0.00199029 RMS(Int)=  0.00124927
 New curvilinear step failed, DQL= 2.54D-05 SP=-1.12D-02.
 ITry= 6 IFail=1 DXMaxC= 2.45D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04429507 RMS(Int)=  0.00135396
 Iteration  2 RMS(Cart)=  0.00139640 RMS(Int)=  0.00122872
 New curvilinear step failed, DQL= 9.67D-06 SP=-4.00D-02.
 ITry= 7 IFail=1 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03759054 RMS(Int)=  0.00122457
 Iteration  2 RMS(Cart)=  0.00125119 RMS(Int)=  0.00118728
 New curvilinear step failed, DQL= 5.37D-06 SP=-1.14D-01.
 ITry= 8 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04447479 RMS(Int)=  0.00118217
 Iteration  2 RMS(Cart)=  0.00108618 RMS(Int)=  0.00112246
 New curvilinear step failed, DQL= 5.86D-06 SP=-1.11D-01.
 ITry= 9 IFail=1 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06047038 RMS(Int)=  0.00132435
 Iteration  2 RMS(Cart)=  0.00208414 RMS(Int)=  0.00103331
 Iteration  3 RMS(Cart)=  0.00000063 RMS(Int)=  0.00103331
 ITry=10 IFail=0 DXMaxC= 3.31D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00002   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00034   0.00000   0.00000   0.00000   6.25071
    Z1        3.45363   0.00083   0.00000   0.00000   0.00000   3.45363
    X8        7.77061   0.00045   0.00000   0.00000   0.00000   7.77061
    Y8        4.32172   0.00026   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00013   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00094   0.00000   0.00000   0.00000  -5.43850
   Y34       -6.71217  -0.00013   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72043  -0.00027   0.00000   0.00000   0.00000   4.72043
    R1        2.93437  -0.00047   0.00039  -0.00445  -0.00006   2.93430
    R2        2.07088   0.00015   0.00018  -0.00011   0.00018   2.07106
    R3        2.06897  -0.00017   0.00003  -0.00043  -0.00007   2.06890
    R4        2.07524   0.00012  -0.00031   0.00143  -0.00011   2.07513
    R5        2.84037   0.00038  -0.00064   0.00174  -0.00042   2.83995
    R6        2.06924   0.00008   0.00002   0.00068   0.00009   2.06933
    R7        2.07764  -0.00001  -0.00040   0.00097  -0.00030   2.07734
    R8        2.61899   0.00027   0.00001   0.00037   0.00004   2.61903
    R9        2.65380  -0.00003  -0.00059  -0.00130  -0.00050   2.65331
   R10        2.66233   0.00040   0.00193  -0.00607   0.00117   2.66349
   R11        2.03644   0.00025   0.00006   0.00031   0.00009   2.03653
   R12        2.57335  -0.00042  -0.00023   0.00058  -0.00004   2.57332
   R13        1.91660  -0.00011   0.00011  -0.00042   0.00007   1.91667
   R14        2.55209   0.00030  -0.00090   0.00253  -0.00078   2.55131
   R15        2.03576   0.00033   0.00012   0.00034   0.00015   2.03592
   R16        3.91699  -0.00695  -0.02136  -0.05179  -0.02651   3.89048
   R17        2.93667  -0.00011   0.00039  -0.00048   0.00010   2.93677
   R18        2.07270   0.00011   0.00005   0.00006   0.00026   2.07297
   R19        2.07266  -0.00009  -0.00016  -0.00011  -0.00044   2.07222
   R20        2.06939   0.00002  -0.00001   0.00022   0.00021   2.06960
   R21        2.84344  -0.00012  -0.00034   0.00109  -0.00041   2.84303
   R22        2.07102   0.00001  -0.00003   0.00020  -0.00001   2.07101
   R23        2.07441  -0.00006  -0.00001  -0.00021  -0.00003   2.07438
   R24        2.62023  -0.00119  -0.00053   0.00007  -0.00103   2.61920
   R25        2.64958   0.00054  -0.00014   0.00115   0.00016   2.64973
   R26        2.66521  -0.00025  -0.00140   0.00077  -0.00162   2.66359
   R27        2.03749   0.00011   0.00003   0.00013   0.00005   2.03753
   R28        2.58153  -0.00034   0.00021  -0.00089   0.00037   2.58190
   R29        1.91808  -0.00010  -0.00006   0.00009  -0.00005   1.91803
   R30        2.54783   0.00022   0.00077  -0.00194   0.00057   2.54840
   R31        2.03791   0.00003   0.00012  -0.00022   0.00010   2.03801
   R32        3.92457  -0.00708  -0.01984  -0.05408  -0.02557   3.89900
   R33        1.84685  -0.00009  -0.00012   0.00085  -0.00003   1.84682
   R34        1.84619  -0.00013   0.00013   0.00090   0.00024   1.84643
   R35        3.88585  -0.00076   0.00914  -0.03975   0.00517   3.89102
   R36        2.07309  -0.00007  -0.00008   0.00005   0.00018   2.07327
   R37        2.07483  -0.00012  -0.00011  -0.00006  -0.00038   2.07445
   R38        2.06999   0.00018   0.00015   0.00042   0.00041   2.07040
   R39        2.91539  -0.00028  -0.00004  -0.00125  -0.00055   2.91484
   R40        2.07603   0.00015   0.00012   0.00002   0.00013   2.07615
   R41        2.07692  -0.00008   0.00016   0.00007   0.00016   2.07709
   R42        2.93317   0.00045  -0.00216   0.01356  -0.00102   2.93214
   R43        2.07257  -0.00020   0.00013  -0.00106   0.00003   2.07260
   R44        2.08009  -0.00038   0.00042  -0.00336   0.00008   2.08017
   R45        2.86256  -0.00057   0.00163  -0.00474   0.00098   2.86353
   R46        2.43670   0.00058  -0.00110   0.00431  -0.00087   2.43582
   R47        2.54329  -0.00090  -0.00008  -0.00411  -0.00049   2.54280
   R48        3.72738   0.00009   0.00295  -0.00953   0.00172   3.72910
   R49        1.92022  -0.00019  -0.00021   0.00013  -0.00019   1.92002
   R50        1.91631   0.00002   0.00015   0.00000   0.00015   1.91646
    A1        1.94414   0.00008  -0.00081   0.00481  -0.00033   1.94382
    A2        1.91447   0.00011   0.00059  -0.00294   0.00033   1.91480
    A3        1.95642   0.00021  -0.00106   0.00624  -0.00046   1.95596
    A4        1.88553  -0.00011  -0.00004  -0.00135  -0.00014   1.88539
    A5        1.88927   0.00002   0.00017   0.00333   0.00047   1.88974
    A6        1.87120  -0.00035   0.00124  -0.01088   0.00016   1.87137
    A7        1.97394   0.00079  -0.00459   0.01162  -0.00329   1.97065
    A8        1.91736  -0.00013   0.00008  -0.00219  -0.00020   1.91717
    A9        1.90671  -0.00025   0.00098   0.00055   0.00101   1.90771
   A10        1.89451  -0.00038   0.00087  -0.00704   0.00015   1.89466
   A11        1.91230  -0.00021   0.00200  -0.00180   0.00179   1.91409
   A12        1.85525   0.00014   0.00097  -0.00202   0.00079   1.85604
   A13        2.32175  -0.00086  -0.00146  -0.00769  -0.00227   2.31947
   A14        2.13431   0.00064   0.00071   0.00838   0.00171   2.13602
   A15        1.82681   0.00023   0.00029   0.00048   0.00040   1.82721
   A16        1.91486  -0.00084  -0.00103  -0.00046  -0.00129   1.91357
   A17        2.23471   0.00028   0.00094  -0.00107   0.00095   2.23566
   A18        2.13347   0.00057   0.00012   0.00218   0.00044   2.13391
   A19        1.91111   0.00053   0.00062   0.00085   0.00074   1.91186
   A20        2.17963  -0.00013   0.00055  -0.00234   0.00029   2.17992
   A21        2.19244  -0.00039  -0.00117   0.00157  -0.00103   2.19140
   A22        1.91384  -0.00070  -0.00034  -0.00347  -0.00098   1.91286
   A23        2.17002   0.00026  -0.00012   0.00117   0.00013   2.17015
   A24        2.19931   0.00044   0.00046   0.00240   0.00085   2.20016
   A25        1.85802   0.00079   0.00047   0.00314   0.00123   1.85925
   A26        2.29625  -0.00163  -0.03104   0.04528  -0.02581   2.27044
   A27        2.12858   0.00085   0.02646  -0.04568   0.02341   2.15199
   A28        1.94631   0.00006   0.00013   0.00080   0.00017   1.94648
   A29        1.93907  -0.00003   0.00000  -0.00008   0.00022   1.93929
   A30        1.91750  -0.00006  -0.00023  -0.00067  -0.00032   1.91718
   A31        1.89412   0.00004   0.00002   0.00128   0.00019   1.89430
   A32        1.88145  -0.00003  -0.00007  -0.00033  -0.00037   1.88108
   A33        1.88334   0.00001   0.00016  -0.00105   0.00010   1.88344
   A34        1.96052  -0.00046  -0.00153   0.00291  -0.00162   1.95891
   A35        1.90713  -0.00002   0.00000   0.00105   0.00000   1.90713
   A36        1.91426   0.00026   0.00056  -0.00100   0.00079   1.91505
   A37        1.90228   0.00025   0.00052   0.00081   0.00071   1.90299
   A38        1.91964   0.00009   0.00042  -0.00258   0.00027   1.91990
   A39        1.85705  -0.00011   0.00011  -0.00139  -0.00007   1.85698
   A40        2.29546  -0.00077  -0.00162   0.00403  -0.00189   2.29357
   A41        2.16015   0.00058   0.00092  -0.00301   0.00128   2.16143
   A42        1.82540   0.00018   0.00038  -0.00011   0.00042   1.82582
   A43        1.91542  -0.00028  -0.00022  -0.00201  -0.00015   1.91527
   A44        2.23190   0.00009   0.00041   0.00173   0.00053   2.23243
   A45        2.13547   0.00022  -0.00012   0.00045  -0.00012   2.13534
   A46        1.91315   0.00027   0.00009   0.00086   0.00015   1.91330
   A47        2.18270  -0.00003  -0.00021   0.00001  -0.00018   2.18252
   A48        2.18730  -0.00024   0.00002  -0.00093  -0.00004   2.18726
   A49        1.91130  -0.00090  -0.00104  -0.00141  -0.00139   1.90991
   A50        2.16639   0.00039  -0.00020   0.00288   0.00021   2.16660
   A51        2.20547   0.00051   0.00116  -0.00149   0.00113   2.20659
   A52        1.85890   0.00078   0.00090   0.00232   0.00134   1.86023
   A53        2.07012   0.00054   0.00903  -0.00337   0.00750   2.07762
   A54        2.33987  -0.00133  -0.00863   0.00082  -0.00747   2.33240
   A55        1.94395   0.00048  -0.00050  -0.00476   0.00541   1.94935
   A56        2.09101   0.00004   0.00167  -0.01898   0.00614   2.09715
   A57        2.23377  -0.00037  -0.00584  -0.00808  -0.00028   2.23349
   A58        1.88424  -0.00009  -0.00031  -0.00050  -0.00036   1.88388
   A59        1.87583   0.00002  -0.00017   0.00077  -0.00041   1.87542
   A60        1.94174   0.00014   0.00073   0.00085   0.00080   1.94254
   A61        1.88161   0.00006  -0.00008   0.00038  -0.00001   1.88159
   A62        1.94593   0.00006  -0.00033   0.00114   0.00005   1.94598
   A63        1.93174  -0.00019   0.00014  -0.00262  -0.00012   1.93162
   A64        1.91679   0.00035  -0.00037   0.00148  -0.00032   1.91648
   A65        1.91089   0.00037   0.00004   0.00096   0.00048   1.91136
   A66        1.93879  -0.00084   0.00068   0.00214   0.00052   1.93931
   A67        1.87148  -0.00014   0.00070  -0.00086   0.00056   1.87204
   A68        1.91183   0.00005  -0.00069  -0.00462  -0.00105   1.91078
   A69        1.91283   0.00024  -0.00036   0.00080  -0.00019   1.91264
   A70        1.91061   0.00053   0.00237   0.00014   0.00250   1.91311
   A71        1.90813  -0.00026  -0.00154   0.00175  -0.00156   1.90657
   A72        1.98591  -0.00125   0.00351  -0.02983   0.00066   1.98657
   A73        1.85816  -0.00003  -0.00038   0.00712   0.00035   1.85851
   A74        1.91586   0.00028  -0.00115   0.00977  -0.00007   1.91579
   A75        1.88065   0.00080  -0.00319   0.01357  -0.00199   1.87866
   A76        2.13199  -0.00003   0.00021  -0.01084  -0.00193   2.13006
   A77        2.06785   0.00025  -0.00125   0.01149   0.00076   2.06861
   A78        2.08206  -0.00014   0.00126   0.00411   0.00221   2.08427
   A79        2.10552   0.00027   0.00133   0.00140   0.00166   2.10719
   A80        2.11968  -0.00019  -0.00116  -0.00107  -0.00108   2.11861
   A81        2.05720  -0.00002  -0.00020   0.00074   0.00006   2.05727
   A82        1.83245  -0.00060  -0.02497   0.05552  -0.02202   1.81043
   A83        1.81825   0.00096  -0.04207   0.11978  -0.03618   1.78208
   A84        2.19100   0.00017   0.05060  -0.11420   0.04026   2.23125
   A85        2.20353  -0.00166   0.07894  -0.21577   0.05919   2.26272
   A86        1.84392   0.00075  -0.01819   0.06447  -0.01240   1.83153
   A87        1.61053   0.00026  -0.01056   0.03314  -0.00943   1.60110
   A88        2.91873   0.00080   0.04159  -0.02553   0.04137   2.96009
   A89        3.37362  -0.00122  -0.04466   0.07848  -0.03555   3.33807
    D1       -1.02365  -0.00001  -0.00486   0.03567  -0.00124  -1.02489
    D2        1.09599  -0.00005  -0.00679   0.03300  -0.00343   1.09256
    D3        3.12476  -0.00010  -0.00501   0.02965  -0.00202   3.12274
    D4       -3.11033   0.00000  -0.00469   0.03622  -0.00107  -3.11140
    D5       -0.99069  -0.00004  -0.00661   0.03356  -0.00326  -0.99396
    D6        1.03808  -0.00009  -0.00483   0.03020  -0.00185   1.03623
    D7        1.09629   0.00023  -0.00596   0.04782  -0.00119   1.09509
    D8       -3.06726   0.00019  -0.00788   0.04516  -0.00339  -3.07065
    D9       -1.03849   0.00014  -0.00610   0.04180  -0.00197  -1.04046
   D10        2.18252   0.00049  -0.08885   0.31275  -0.05773   2.12480
   D11       -0.92756   0.00003  -0.07603   0.25432  -0.05052  -0.97807
   D12        0.05005   0.00041  -0.08655   0.31284  -0.05540  -0.00535
   D13       -3.06003  -0.00006  -0.07373   0.25441  -0.04819  -3.10822
   D14       -1.96901   0.00056  -0.08930   0.32014  -0.05740  -2.02640
   D15        1.20409   0.00009  -0.07648   0.26171  -0.05018   1.15391
   D16       -3.12888   0.00017   0.01784  -0.02002   0.01584  -3.11304
   D17        0.03079  -0.00027   0.01488  -0.06123   0.00819   0.03898
   D18       -0.01482   0.00059   0.00667   0.03118   0.00957  -0.00525
   D19       -3.13833   0.00015   0.00371  -0.01004   0.00192  -3.13641
   D20        3.12699  -0.00014  -0.01578   0.02295  -0.01331   3.11369
   D21       -0.01706   0.00020  -0.01597   0.05609  -0.01061  -0.02767
   D22        0.00921  -0.00047  -0.00601  -0.02102  -0.00779   0.00142
   D23       -3.13485  -0.00013  -0.00620   0.01212  -0.00509  -3.13994
   D24        0.01517  -0.00048  -0.00499  -0.03027  -0.00796   0.00721
   D25        3.12867  -0.00007  -0.04415   0.08454  -0.03827   3.09040
   D26        3.13993  -0.00007  -0.00222   0.00806  -0.00083   3.13909
   D27       -0.02976   0.00033  -0.04139   0.12288  -0.03114  -0.06090
   D28       -0.00002   0.00020   0.00313   0.00278   0.00312   0.00310
   D29        3.13651   0.00028   0.00355   0.02275   0.00488   3.14140
   D30       -3.13913  -0.00015   0.00331  -0.03066   0.00039  -3.13873
   D31       -0.00259  -0.00007   0.00373  -0.01069   0.00216  -0.00043
   D32       -0.00911   0.00016   0.00109   0.01650   0.00288  -0.00623
   D33       -3.12593  -0.00014   0.04308  -0.08644   0.03156  -3.09437
   D34        3.13765   0.00008   0.00067  -0.00388   0.00108   3.13873
   D35        0.02083  -0.00022   0.04266  -0.10682   0.02976   0.05059
   D36       -2.97930  -0.00079   0.03476  -0.08057   0.02473  -2.95458
   D37        0.95899   0.00098  -0.02041   0.07068  -0.01094   0.94805
   D38       -0.84469  -0.00019   0.01694  -0.01856   0.01461  -0.83008
   D39        0.13054  -0.00035  -0.01353   0.05017  -0.01052   0.12002
   D40       -2.21436   0.00143  -0.06871   0.20141  -0.04618  -2.26054
   D41        2.26515   0.00026  -0.03136   0.11217  -0.02064   2.24451
   D42       -1.05208  -0.00004  -0.00301   0.00247  -0.00305  -1.05513
   D43        3.11777  -0.00004  -0.00267  -0.00119  -0.00288   3.11489
   D44        1.08835  -0.00005  -0.00312   0.00045  -0.00325   1.08510
   D45        1.06344   0.00004  -0.00290   0.00460  -0.00254   1.06090
   D46       -1.04989   0.00003  -0.00256   0.00094  -0.00238  -1.05227
   D47       -3.07931   0.00003  -0.00301   0.00259  -0.00274  -3.08205
   D48       -3.13703   0.00000  -0.00285   0.00281  -0.00248  -3.13951
   D49        1.03282  -0.00001  -0.00251  -0.00085  -0.00232   1.03050
   D50       -0.99659  -0.00002  -0.00296   0.00079  -0.00269  -0.99928
   D51       -1.36081   0.00026   0.00182  -0.00963   0.00122  -1.35959
   D52        1.69872   0.00008  -0.00346   0.00749  -0.00239   1.69633
   D53        0.75530   0.00011   0.00118  -0.00585   0.00066   0.75596
   D54       -2.46835  -0.00007  -0.00410   0.01127  -0.00295  -2.47130
   D55        2.78497   0.00018   0.00185  -0.00851   0.00113   2.78611
   D56       -0.43868   0.00000  -0.00342   0.00861  -0.00248  -0.44115
   D57        3.03941   0.00116   0.00775   0.00771   0.00849   3.04789
   D58       -0.07216  -0.00015  -0.00372   0.00138  -0.00355  -0.07571
   D59       -0.03172   0.00129   0.01223  -0.00684   0.01153  -0.02019
   D60        3.13990  -0.00002   0.00076  -0.01317  -0.00051   3.13939
   D61       -3.05831  -0.00060  -0.00286  -0.01416  -0.00425  -3.06256
   D62        0.09233  -0.00003   0.00272  -0.00744   0.00202   0.09435
   D63        0.01983  -0.00078  -0.00705  -0.00070  -0.00716   0.01267
   D64       -3.11272  -0.00022  -0.00147   0.00601  -0.00089  -3.11361
   D65        0.03241  -0.00131  -0.01308   0.01204  -0.01181   0.02059
   D66       -2.95334  -0.00113  -0.02000   0.01316  -0.01855  -2.97189
   D67       -3.13724  -0.00009  -0.00237   0.01798  -0.00056  -3.13780
   D68        0.16020   0.00009  -0.00929   0.01910  -0.00729   0.15290
   D69       -0.00022  -0.00001  -0.00090   0.00839   0.00000  -0.00022
   D70       -3.13403   0.00058   0.00414   0.00986   0.00513  -3.12889
   D71        3.13230  -0.00058  -0.00650   0.00166  -0.00629   3.12600
   D72       -0.00151   0.00001  -0.00146   0.00313  -0.00117  -0.00267
   D73       -0.01933   0.00080   0.00841  -0.01235   0.00709  -0.01224
   D74        2.93147   0.00088   0.01895  -0.01424   0.01744   2.94891
   D75        3.11426   0.00019   0.00320  -0.01383   0.00181   3.11607
   D76       -0.21813   0.00027   0.01374  -0.01573   0.01216  -0.20597
   D77        1.29295   0.00005   0.06141  -0.16056   0.04480   1.33775
   D78       -2.88331  -0.00041   0.02131  -0.09218   0.01252  -2.87079
   D79       -1.05304  -0.00025   0.02715  -0.09890   0.01791  -1.03512
   D80       -1.64003  -0.00002   0.05068  -0.15902   0.03420  -1.60582
   D81        0.46690  -0.00049   0.01057  -0.09065   0.00192   0.46882
   D82        2.29717  -0.00032   0.01642  -0.09736   0.00732   2.30449
   D83       -2.29792  -0.00129  -0.00777  -0.11073  -0.01611  -2.31404
   D84        1.87216  -0.00016   0.02766  -0.15260   0.01071   1.88287
   D85       -0.07110  -0.00078   0.03455  -0.19090   0.01486  -0.05624
   D86        0.64518  -0.00022   0.11940  -0.32760   0.08908   0.73426
   D87       -1.46792   0.00090   0.15483  -0.36948   0.11590  -1.35202
   D88        2.87200   0.00029   0.16172  -0.40777   0.12005   2.99205
   D89        3.09816   0.00015   0.00586  -0.01829   0.00393   3.10209
   D90        1.04765  -0.00010   0.00521  -0.01869   0.00316   1.05081
   D91       -1.06734  -0.00010   0.00520  -0.02171   0.00274  -1.06460
   D92       -1.08052   0.00017   0.00574  -0.01757   0.00406  -1.07647
   D93       -3.13103  -0.00008   0.00509  -0.01796   0.00328  -3.12775
   D94        1.03716  -0.00008   0.00507  -0.02098   0.00287   1.04003
   D95        1.01384   0.00016   0.00551  -0.01809   0.00400   1.01784
   D96       -1.03667  -0.00010   0.00486  -0.01849   0.00322  -1.03345
   D97        3.13152  -0.00009   0.00484  -0.02150   0.00281   3.13433
   D98        0.87522   0.00036   0.05495  -0.03239   0.05194   0.92716
   D99       -1.15404   0.00024   0.05495  -0.04202   0.05099  -1.10304
   D100       3.02584   0.00023   0.05783  -0.04076   0.05422   3.08006
   D101       2.99581   0.00029   0.05446  -0.03223   0.05118   3.04699
   D102       0.96656   0.00016   0.05447  -0.04186   0.05023   1.01679
   D103      -1.13675   0.00016   0.05734  -0.04060   0.05346  -1.08330
   D104      -1.23863   0.00029   0.05469  -0.03550   0.05113  -1.18750
   D105       3.01530   0.00016   0.05470  -0.04513   0.05018   3.06548
   D106       0.91199   0.00016   0.05757  -0.04388   0.05341   0.96539
   D107       0.91265   0.00082  -0.06710   0.39240  -0.02876   0.88389
   D108      -2.17403  -0.00076  -0.08929   0.29083  -0.05992  -2.23395
   D109       3.06040   0.00083  -0.06233   0.37865  -0.02507   3.03533
   D110      -0.02628  -0.00075  -0.08451   0.27708  -0.05624  -0.08252
   D111      -1.20603   0.00138  -0.06511   0.39973  -0.02579  -1.23182
   D112       1.99047  -0.00020  -0.08729   0.29817  -0.05695   1.93352
   D113      -0.17754  -0.00048   0.04297  -0.23225   0.01988  -0.15766
   D114       1.85909  -0.00026   0.03825  -0.18245   0.01751   1.87660
   D115      -2.14513  -0.00183   0.10661  -0.36607   0.06754  -2.07758
   D116       3.06255   0.00064   0.03872  -0.14224   0.02702   3.08957
   D117      -1.18401   0.00086   0.03401  -0.09244   0.02465  -1.15936
   D118       1.09496  -0.00071   0.10237  -0.27606   0.07468   1.16964
   D119       3.12253   0.00125   0.02449   0.04269   0.02817  -3.13249
   D120       0.02421  -0.00022   0.00144   0.01268   0.00213   0.02634
   D121       0.03424  -0.00029   0.00293  -0.05541  -0.00202   0.03221
   D122      -3.06408  -0.00176  -0.02011  -0.08542  -0.02807  -3.09215
         Item               Value     Threshold  Converged?
 Maximum Force            0.007100     0.000450     NO 
 RMS     Force            0.000792     0.000300     NO 
 Maximum Displacement     0.331449     0.001800     NO 
 RMS     Displacement     0.061036     0.001200     NO 
 Predicted change in Energy=-1.932921D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062067    3.307733    1.827585
      2          6           0       -4.010508    2.825930    0.352360
      3          6           0       -2.687190    2.217858   -0.018580
      4          6           0       -2.324592    0.971043   -0.503122
      5          7           0       -1.473729    2.907857    0.132509
      6          6           0       -0.442342    2.104152   -0.247801
      7          7           0       -0.924123    0.908547   -0.649272
      8          6           0        4.112029    2.286953    2.563083
      9          6           0        4.679407    1.054362    1.805497
     10          6           0        3.838191    0.680722    0.615468
     11          6           0        2.633854    0.001224    0.521092
     12          7           0        4.124445    1.077400   -0.698614
     13          6           0        3.123030    0.664118   -1.531134
     14          7           0        2.186371    0.009055   -0.815478
     15          1           0       -3.867713    2.483952    2.523816
     16          1           0       -5.055095    3.711759    2.049570
     17          1           0       -3.334457    4.105730    2.026651
     18          1           0       -4.796546    2.084245    0.175827
     19          1           0       -4.228592    3.672411   -0.314220
     20          1           0       -2.966921    0.143566   -0.756298
     21          1           0       -1.385566    3.859025    0.473427
     22          1           0        0.594618    2.395746   -0.227943
     23          1           0        4.071589    3.172742    1.917267
     24          1           0        3.103318    2.086707    2.943702
     25          1           0        4.753492    2.525504    3.418093
     26          1           0        4.729077    0.200245    2.490391
     27          1           0        5.710375    1.257132    1.487748
     28          1           0        2.072387   -0.465132    1.314703
     29          1           0        4.956578    1.581948   -0.986994
     30          1           0        3.111643    0.835633   -2.595817
     31          8           0       -0.557424   -1.189259   -3.041088
     32          1           0       -0.741699   -2.128610   -3.237979
     33          1           0       -0.880950   -0.601249   -3.751212
     34          6           0       -2.877933   -3.551925    2.497945
     35          1           0       -2.863374   -4.608771    2.792138
     36          1           0       -2.471698   -2.963479    3.330872
     37          1           0       -3.926061   -3.262726    2.363239
     38          6           0       -2.078033   -3.320710    1.199524
     39          1           0       -2.142281   -2.263975    0.905888
     40          1           0       -2.519939   -3.912779    0.385707
     41          6           0       -0.589129   -3.717389    1.382136
     42          1           0       -0.525808   -4.742004    1.768220
     43          1           0       -0.131476   -3.067727    2.143851
     44          6           0        0.236572   -3.594331    0.117518
     45          8           0        0.237346   -2.521547   -0.597050
     46          7           0        0.967467   -4.652568   -0.278143
     47          1           0        1.539458   -4.604285   -1.116483
     48          1           0        0.955468   -5.525452    0.238016
     49         30           0        0.279001   -0.655287   -1.236954
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552766   0.000000
     3  C    2.546850   1.502837   0.000000
     4  C    3.729763   2.648541   1.385931   0.000000
     5  N    3.119724   2.547605   1.404070   2.208901   0.000000
     6  C    4.342608   3.689575   2.259383   2.211785   1.361740
     7  N    4.662360   3.769004   2.284835   1.409461   2.215962
     8  C    8.270356   8.435247   7.273179   7.250057   6.123226
     9  C    9.027267   8.986917   7.677743   7.375139   6.640438
    10  C    8.413353   8.140837   6.733899   6.270202   5.780128
    11  C    7.581245   7.221840   5.789492   5.155167   5.046954
    12  N    8.852968   8.386856   6.939845   6.452876   5.948183
    13  C    8.360342   7.688195   6.201659   5.552261   5.378872
    14  N    7.543874   6.906514   5.409754   4.622961   4.764248
    15  H    1.095959   2.202853   2.815710   3.719203   3.410162
    16  H    1.094815   2.180912   3.480800   4.635020   4.140962
    17  H    1.098110   2.213184   2.857619   4.152811   2.912899
    18  H    2.182816   1.095042   2.122506   2.794772   3.423643
    19  H    2.179002   1.099281   2.139871   3.310331   2.893680
    20  H    4.229391   3.084359   2.219271   1.077684   3.265104
    21  H    3.049807   2.823519   2.151680   3.189962   1.014258
    22  H    5.171231   4.661436   3.293286   3.259953   2.161074
    23  H    8.135270   8.239508   7.095096   7.184489   5.831472
    24  H    7.353867   7.607103   6.505559   6.525911   5.433825
    25  H    8.991979   9.289600   8.201775   8.239633   7.051208
    26  H    9.347727   9.372606   8.084968   7.701266   7.166978
    27  H    9.991050   9.911901   8.585517   8.282880   7.494859
    28  H    7.220047   6.982750   5.624024   4.969960   5.034835
    29  H    9.603965   9.151501   7.731066   7.322757   6.660342
    30  H    8.782931   7.961034   6.494548   5.826694   5.723942
    31  O    7.497295   6.289755   5.027912   3.772407   5.262859
    32  H    8.138710   6.937082   5.748151   4.426380   6.104265
    33  H    7.518153   6.195078   5.014220   3.886682   5.267685
    34  C    6.993315   6.823731   6.297593   5.456173   7.021101
    35  H    8.064630   7.908427   7.384716   6.502564   8.093481
    36  H    6.642082   6.690048   6.173453   5.495599   6.760034
    37  H    6.593660   6.412683   6.102841   5.357754   7.004726
    38  C    6.947453   6.498717   5.703558   4.623735   6.348129
    39  H    5.964816   5.450119   4.608513   3.533254   5.271899
    40  H    7.522830   6.901675   6.146229   4.967886   6.905052
    41  C    7.849335   7.455287   6.449110   5.342979   6.799851
    42  H    8.792435   8.451119   7.503592   6.405741   7.880004
    43  H    7.496403   7.279528   6.256611   5.303573   6.446297
    44  C    8.309098   7.701467   6.507568   5.271374   6.723377
    45  O    7.638344   6.895009   5.599061   4.332497   5.739203
    46  N    9.648662   9.005870   7.786310   6.520219   7.955381
    47  H   10.131370   9.389767   8.100097   6.811122   8.189722
    48  H   10.282390   9.716973   8.561170   7.315225   8.776834
    49  Zn   6.628861   5.748450   4.305541   3.156288   4.200415
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350097   0.000000
     8  C    5.355070   6.130420   0.000000
     9  C    5.616975   6.119371   1.554071   0.000000
    10  C    4.592859   4.932657   2.539325   1.504467   0.000000
    11  C    3.804797   3.853853   3.402835   2.634973   1.386020
    12  N    4.702445   5.051632   3.478770   2.564973   1.402179
    13  C    4.053704   4.149322   4.513793   3.702393   2.262660
    14  N    3.409079   3.242203   4.506845   3.765290   2.286318
    15  H    4.422587   4.605986   7.982269   8.695572   8.140909
    16  H    5.398130   5.675093   9.291390  10.093655   9.504440
    17  H    4.188529   4.815833   7.684130   8.577982   8.072732
    18  H    4.374809   4.130220   9.225117   9.670066   8.759101
    19  H    4.098724   4.320962   8.931087   9.523646   8.653757
    20  H    3.236660   2.183958   8.107029   8.115336   6.962746
    21  H    2.118825   3.190408   6.087826   6.813549   6.116325
    22  H    1.077361   2.166992   4.491530   4.756017   3.764760
    23  H    5.119079   6.055645   1.096966   2.206687   2.821227
    24  H    4.770503   5.524292   1.096571   2.201205   2.817359
    25  H    6.372834   7.168914   1.095183   2.184082   3.477889
    26  H    6.153546   6.505217   2.177242   1.095930   2.130698
    27  H    6.448682   6.978891   2.184397   1.097713   2.144340
    28  H    3.920012   3.837090   3.645897   3.057171   2.218101
    29  H    5.474252   5.928757   3.716630   2.855377   2.151948
    30  H    4.444450   4.481268   5.451730   4.677317   3.296092
    31  O    4.319983   3.202506   8.080505   7.479814   6.015701
    32  H    5.191055   3.994872   8.758321   8.059550   6.611867
    33  H    4.448086   3.450128   8.552303   8.033408   6.556038
    34  C    6.742584   5.798117   9.108035   8.877542   8.158759
    35  H    7.756672   6.785632   9.811204   9.483569   8.810653
    36  H    6.527333   5.764471   8.455886   8.343149   7.776138
    37  H    6.910659   5.957044   9.769840   9.643776   8.881954
    38  C    5.848022   4.757748   8.462981   8.072884   7.166190
    39  H    4.827145   3.737289   7.910350   7.639116   6.672453
    40  H    6.396968   5.182953   9.335987   8.861088   7.847220
    41  C    6.047196   5.063411   7.716712   7.120837   6.287473
    42  H    7.137308   6.158868   8.458580   7.790604   7.055443
    43  H    5.706573   4.923473   6.845122   6.344344   5.669663
    44  C    5.750399   4.712864   7.455834   6.648188   5.612102
    45  O    4.688394   3.621779   6.936951   6.187994   4.968985
    46  N    6.902300   5.885733   8.131285   7.119628   6.122383
    47  H    7.048778   6.056306   8.224749   7.100531   6.017900
    48  H    7.771792   6.761397   8.740909   7.721313   6.853405
    49  Zn   3.018818   2.058751   6.147289   5.616314   4.228974
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206286   0.000000
    13  C    2.211414   1.366281   0.000000
    14  N    1.409511   2.216111   1.348555   0.000000
    15  H    7.241906   8.731382   8.284015   7.343563   0.000000
    16  H    8.673192   9.937621   9.433520   8.623071   1.772653
    17  H    7.398271   8.499004   8.136440   7.439084   1.778117
    18  H    7.724573   9.020114   8.224972   7.351886   2.556472
    19  H    7.827421   8.755288   8.035985   7.404268   3.097921
    20  H    5.746361   7.152820   6.161075   5.155387   4.128920
    21  H    5.571413   6.282622   5.878192   5.407613   3.500853
    22  H    3.233152   3.797268   3.330122   2.928339   5.243315
    23  H    3.751654   3.352027   4.368573   4.585941   7.992174
    24  H    3.230894   3.915082   4.695563   4.391909   6.994954
    25  H    4.388334   4.409080   5.533356   5.553895   8.667562
    26  H    2.882310   3.362252   4.355139   4.175007   8.895011
    27  H    3.460738   2.706964   4.019909   4.391030   9.711760
    28  H    1.078217   3.262482   3.236950   2.185295   6.741204
    29  H    3.188739   1.014976   2.121414   3.190212   9.539785
    30  H    3.261846   2.164162   1.078469   2.170015   8.811300
    31  O    4.928552   5.704806   4.388702   3.730644   7.444370
    32  H    5.482806   6.356589   5.064462   4.360242   8.015358
    33  H    5.565016   6.098377   4.749922   4.289460   7.603630
    34  C    6.849278   8.982312   8.367799   7.021861   6.116546
    35  H    7.525239   9.661651   9.073647   7.735576   7.168501
    36  H    6.538425   8.722073   8.252245   6.908385   5.681083
    37  H    7.555089   9.644806   8.959684   7.626967   5.749217
    38  C    5.804945   7.836901   7.098338   5.773448   6.216977
    39  H    5.300062   7.280870   6.498946   5.183338   5.304490
    40  H    6.472969   8.380064   7.514344   6.242834   6.877948
    41  C    4.995708   7.038274   6.439322   5.139970   7.106981
    42  H    5.834124   7.847011   7.309303   6.050122   7.997105
    43  H    4.438340   6.585936   6.166360   4.857637   6.702609
    44  C    4.340259   6.132429   5.402229   4.201974   7.718869
    45  O    3.654841   5.298327   4.398653   3.201618   7.186538
    46  N    5.007335   6.555596   5.872272   4.848215   9.064207
    47  H    5.008999   6.256062   5.516856   4.668191   9.629765
    48  H    5.782842   7.383586   6.792569   5.766779   9.624890
    49  Zn   3.011156   4.251994   3.148948   2.063262   6.418212
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765315   0.000000
    18  H    2.495308   3.106389   0.000000
    19  H    2.504428   2.543014   1.756413   0.000000
    20  H    4.996536   4.855783   2.825353   3.773591   0.000000
    21  H    3.996418   2.504305   3.856578   2.956012   4.221083
    22  H    6.232031   4.841989   5.415230   4.990057   4.246885
    23  H    9.143544   7.465383   9.102815   8.609425   8.115693
    24  H    8.366599   6.808993   8.370722   8.178351   7.369776
    25  H    9.974390   8.357520  10.095060   9.794049   9.094171
    26  H   10.404570   8.971535   9.982192  10.008077   8.352999
    27  H   11.056048   9.498100  10.620765  10.385746   9.031679
    28  H    8.293820   7.115729   7.414756   7.712002   5.482169
    29  H   10.676629   9.175662   9.835033   9.444046   8.056301
    30  H    9.825851   8.579799   8.472338   8.193415   6.388406
    31  O    8.376385   7.837780   6.247762   6.674512   3.578039
    32  H    8.981841   8.561876   6.770820   7.372831   4.033998
    33  H    8.347131   7.845958   6.161608   6.425246   3.724988
    34  C    7.596196   7.685715   6.390596   7.869154   4.924903
    35  H    8.636335   8.760732   7.441687   8.949372   5.931848
    36  H    7.271485   7.240102   6.390520   7.772285   5.157900
    37  H    7.072238   7.399827   5.842312   7.440190   4.717445
    38  C    7.683821   7.577252   6.136106   7.471282   4.076342
    39  H    6.745509   6.576514   5.146371   6.409527   3.039596
    40  H    8.205428   8.225122   6.418044   7.806696   4.237677
    41  C    8.693824   8.315854   7.267496   8.410259   5.013359
    42  H    9.594775   9.286425   8.208081   9.426003   6.016728
    43  H    8.379281   7.856927   7.223490   8.261836   5.173298
    44  C    9.225699   8.699883   7.588274   8.539884   4.999779
    45  O    8.594686   7.972602   6.866639   7.641315   4.170792
    46  N   10.566526  10.026286   8.877758   9.813541   6.221811
    47  H   11.075587  10.464163   9.303303  10.120164   6.555858
    48  H   11.168468  10.694033   9.539236  10.572612   6.965024
    49  Zn   7.637075   6.809954   5.938196   6.316550   3.377159
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.560124   0.000000
    23  H    5.686493   4.158722   0.000000
    24  H    5.421573   4.055664   1.780615   0.000000
    25  H    6.938111   5.532328   1.770985   1.772192   0.000000
    26  H    7.405652   5.413254   3.097821   2.531269   2.503609
    27  H    7.625685   5.514618   2.557278   3.099152   2.500126
    28  H    5.600314   3.570459   4.194522   3.198177   4.533926
    29  H    6.894976   4.501680   3.427617   4.374897   4.509583
    30  H    6.227845   3.791596   5.172185   5.679043   6.458983
    31  O    6.206674   4.700345   8.064743   7.742783   9.150208
    32  H    7.073957   5.596057   8.823187   8.412267   9.806182
    33  H    6.164111   4.855174   8.420351   8.241443   9.639631
    34  C    7.826111   7.407015   9.687836   8.232146   9.799003
    35  H    8.903028   8.375073  10.459973   8.969605  10.454968
    36  H    7.476045   7.126623   9.081084   7.532270   9.074135
    37  H    7.793898   7.692144  10.275045   8.852432  10.485752
    38  C    7.249505   6.469821   8.972063   7.689519   9.261210
    39  H    6.184721   5.521702   8.318230   7.113187   8.763674
    40  H    7.854644   7.062190   9.797883   8.611515  10.175936
    41  C    7.672165   6.431488   8.335620   7.054090   8.465367
    42  H    8.740330   7.495832   9.154314   7.821995   9.132895
    43  H    7.234843   6.000180   7.527320   6.137739   7.534643
    44  C    7.636132   6.010704   7.983716   6.962739   8.291486
    45  O    6.670192   4.944053   7.310823   6.479717   7.873353
    46  N    8.862778   7.058347   8.700050   7.769168   8.917448
    47  H    9.094570   7.119176   8.723386   7.981236   9.040260
    48  H    9.674930   7.943092   9.390882   8.359364   9.452819
    49  Zn   5.106388   3.229013   6.243928   5.742228   7.197775
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756488   0.000000
    28  H    2.980432   4.028783   0.000000
    29  H    3.748742   2.607309   4.219822   0.000000
    30  H    5.374879   4.858659   4.250201   2.559117   0.000000
    31  O    7.776572   8.110516   5.139375   6.504083   4.214321
    32  H    8.256342   8.684756   5.604743   7.162787   4.903810
    33  H    8.430446   8.622404   5.865511   6.817916   4.397769
    34  C    8.482066   9.894774   5.952648   9.994048   9.004005
    35  H    8.992386  10.469929   6.611679  10.665762   9.714547
    36  H    7.909913   9.389195   5.563757   9.720296   8.985132
    37  H    9.323077  10.679724   6.701295  10.658152   9.535097
    38  C    7.771757   9.038750   5.039204   8.848879   7.655882
    39  H    7.469845   8.625599   4.600695   8.292642   7.033721
    40  H    8.596214   9.781643   5.817110   9.379479   7.946799
    41  C    6.697716   8.027500   4.203022   8.028114   7.088712
    42  H    7.249909   8.657845   5.024732   8.811363   7.961526
    43  H    5.867258   7.298089   3.509701   7.570334   6.943954
    44  C    6.341288   7.441555   3.820387   7.091703   5.937407
    45  O    6.092298   6.969852   3.354254   6.265930   4.850496
    46  N    6.735302   7.780623   4.614394   7.435365   6.331623
    47  H    6.801965   7.650802   4.829831   7.068447   5.852598
    48  H    7.217821   8.377017   5.292788   8.247706   7.289932
    49  Zn   5.867556   6.370335   3.124635   5.191091   3.477530
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977294   0.000000
    33  H    0.977089   1.617291   0.000000
    34  C    6.453514   6.284119   7.193497   0.000000
    35  H    7.144017   6.856749   7.925002   1.097126   0.000000
    36  H    6.885795   6.843954   7.633252   1.097753   1.775001
    37  H    6.697293   6.542173   7.330940   1.095607   1.767794
    38  C    4.983785   4.785219   5.773929   1.542465   2.193691
    39  H    4.386959   4.376253   5.103352   2.175924   3.094508
    40  H    4.797077   4.413218   5.546766   2.172540   2.528490
    41  C    5.094836   4.888042   6.012217   2.551672   2.820435
    42  H    5.979334   5.651413   6.909132   2.735192   2.555459
    43  H    5.531154   5.497127   6.434050   2.811201   3.202867
    44  C    4.048652   3.790080   5.017416   3.920252   4.218097
    45  O    2.894818   2.843841   3.858351   4.510614   5.045548
    46  N    4.685473   4.248792   5.647303   4.868797   4.909570
    47  H    4.445607   3.979119   5.368843   5.803869   5.887467
    48  H    5.643042   5.147956   6.598041   4.867962   4.684804
    49  Zn   2.059037   2.686375   2.769459   5.683855   6.460506
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772297   0.000000
    38  C    2.196641   2.184675   0.000000
    39  H    2.545264   2.510627   1.098653   0.000000
    40  H    3.094753   2.512048   1.099148   1.769681   0.000000
    41  C    2.812476   3.507763   1.551624   2.179795   2.181531
    42  H    3.064559   3.755534   2.180113   3.081757   2.564277
    43  H    2.626124   3.805921   2.178265   2.494375   3.083819
    44  C    4.249511   4.741386   2.569630   2.837308   2.787775
    45  O    4.791951   5.162036   3.037650   2.826268   3.240981
    46  N    5.263636   5.731944   3.637638   4.096076   3.626290
    47  H    6.209717   6.616657   4.483045   4.808559   4.383316
    48  H    5.279671   5.784966   3.871371   4.547453   3.834185
    49  Zn   5.810261   6.119042   4.312367   3.611406   4.591116
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096771   0.000000
    43  H    1.100780   1.760625   0.000000
    44  C    1.515317   2.150162   2.125746   0.000000
    45  O    2.455662   3.332767   2.819021   1.288981   0.000000
    46  N    2.460503   2.534851   3.096038   1.345593   2.275089
    47  H    3.400083   3.550465   3.972759   2.059194   2.510599
    48  H    2.638917   2.269250   3.294551   2.064113   3.199450
    49  Zn   4.121862   5.136150   4.173512   3.236413   1.973357
                   46         47         48         49
    46  N    0.000000
    47  H    1.016031   0.000000
    48  H    1.014146   1.739040   0.000000
    49  Zn   4.167920   4.147029   5.133386   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.246902   -3.676062    1.392919
      2          6           0        4.137717   -3.099409   -0.044659
      3          6           0        2.808504   -2.452936   -0.316296
      4          6           0        2.443420   -1.173201   -0.703333
      5          7           0        1.592797   -3.136756   -0.155484
      6          6           0        0.557678   -2.297944   -0.437016
      7          7           0        1.038958   -1.084728   -0.782325
      8          6           0       -3.871041   -2.607667    2.557527
      9          6           0       -4.452889   -1.322052    1.906540
     10          6           0       -3.659329   -0.882376    0.706386
     11          6           0       -2.450399   -0.212590    0.601851
     12          7           0       -4.008847   -1.189920   -0.616247
     13          6           0       -3.038972   -0.735685   -1.464621
     14          7           0       -2.062216   -0.139409   -0.751175
     15          1           0        4.095497   -2.896712    2.148442
     16          1           0        5.242650   -4.105377    1.543903
     17          1           0        3.517037   -4.476531    1.572893
     18          1           0        4.926106   -2.357282   -0.208389
     19          1           0        4.313794   -3.903607   -0.773137
     20          1           0        3.086154   -0.338807   -0.931546
     21          1           0        1.505662   -4.106839    0.127472
     22          1           0       -0.481600   -2.577845   -0.389443
     23          1           0       -3.872086   -3.450314    1.855189
     24          1           0       -2.843741   -2.444445    2.904628
     25          1           0       -4.477784   -2.893286    3.423385
     26          1           0       -4.459816   -0.513422    2.646223
     27          1           0       -5.499699   -1.491588    1.622952
     28          1           0       -1.847795    0.194819    1.397739
     29          1           0       -4.860200   -1.664846   -0.898771
     30          1           0       -3.076892   -0.838203   -2.537537
     31          8           0        0.598569    1.167391   -3.016169
     32          1           0        0.787865    2.115237   -3.160599
     33          1           0        0.881878    0.622662   -3.776240
     34          6           0        3.194744    3.139590    2.553225
     35          1           0        3.208723    4.175328    2.914801
     36          1           0        2.816843    2.503457    3.364142
     37          1           0        4.231562    2.847236    2.353488
     38          6           0        2.335262    3.002256    1.279793
     39          1           0        2.370945    1.966002    0.916554
     40          1           0        2.749689    3.640346    0.486561
     41          6           0        0.861833    3.404012    1.553905
     42          1           0        0.830663    4.402234    2.007213
     43          1           0        0.428538    2.712006    2.292213
     44          6           0       -0.020341    3.372726    0.322250
     45          8           0       -0.068335    2.348417   -0.458751
     46          7           0       -0.752207    4.462934    0.028246
     47          1           0       -1.361118    4.475710   -0.785009
     48          1           0       -0.704665    5.300455    0.598149
     49         30           0       -0.165600    0.528011   -1.214261
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1957854      0.1744743      0.1238066
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1932.0485190783 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12437 LenP2D=   47866.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.82D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999953    0.007189    0.006494   -0.000396 Ang=   1.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08504293     A.U. after   11 cycles
            NFock= 11  Conv=0.62D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12437 LenP2D=   47866.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000136605    0.000377110    0.000067474
      3        6           0.000578485   -0.000192166    0.001353111
      4        6          -0.000501959   -0.000210601   -0.001513047
      5        7          -0.000113367   -0.000390102   -0.000739314
      6        6           0.000256472    0.000676703   -0.000572415
      7        7           0.002790935   -0.003289782    0.000897671
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000106314   -0.000422193    0.000041614
     10        6           0.000152919   -0.000895932   -0.000376237
     11        6          -0.000753118    0.001951952    0.000656771
     12        7          -0.000599825    0.000149040   -0.000126512
     13        6           0.000210939    0.000029258   -0.000828711
     14        7          -0.003162864   -0.001300790   -0.001343728
     15        1          -0.000067278   -0.000031330    0.000084380
     16        1           0.000131758    0.000097151    0.000078893
     17        1          -0.000167307    0.000221566    0.000061207
     18        1           0.000112916   -0.000185962    0.000190552
     19        1          -0.000078636   -0.000118998   -0.000130744
     20        1          -0.000199326   -0.000164652    0.000225341
     21        1           0.000100323   -0.000127154    0.000118467
     22        1           0.000178914   -0.000017657    0.000173935
     23        1           0.000033058    0.000021353    0.000020766
     24        1          -0.000008365   -0.000051022    0.000026168
     25        1          -0.000035851    0.000021671    0.000003068
     26        1           0.000077246    0.000021560    0.000014839
     27        1          -0.000042467   -0.000000067    0.000022883
     28        1           0.000039731   -0.000066735    0.000071503
     29        1          -0.000021361   -0.000110919   -0.000071428
     30        1           0.000075979    0.000004724   -0.000006593
     31        8           0.001003804    0.000550254   -0.000343551
     32        1           0.000926580    0.000275536   -0.000366932
     33        1           0.000018405   -0.000143851    0.000434084
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000015656    0.000131595    0.000021905
     36        1           0.000031118   -0.000013700    0.000034045
     37        1          -0.000038550    0.000007425   -0.000068993
     38        6          -0.000919174    0.000091087   -0.000488703
     39        1           0.000178875    0.000093955   -0.000303299
     40        1           0.000132610   -0.000028520    0.000147734
     41        6           0.002467046   -0.000259219    0.001214903
     42        1           0.000002076    0.000109611   -0.000192157
     43        1          -0.000697658    0.000111652   -0.000104333
     44        6          -0.002681043   -0.001489487   -0.001195652
     45        8           0.000284480    0.000837291    0.000867743
     46        7          -0.000592186    0.000373355   -0.000484634
     47        1           0.000156938   -0.000016646    0.000256419
     48        1           0.000460758    0.000256579    0.000348022
     49       30          -0.000007528    0.003347207    0.002259646
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003347207 RMS     0.000778693

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004365649 RMS     0.000520547
 Search for a local minimum.
 Step number   8 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8
 DE= -7.43D-05 DEPred=-1.93D-05 R= 3.85D+00
 TightC=F SS=  1.41D+00  RLast= 3.62D-01 DXNew= 3.3863D+00 1.0848D+00
 Trust test= 3.85D+00 RLast= 3.62D-01 DXMaxT set to 2.01D+00
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00156   0.00230   0.00230   0.00232   0.00258
     Eigenvalues ---    0.00502   0.00615   0.00781   0.00986   0.01337
     Eigenvalues ---    0.01369   0.01482   0.01551   0.01870   0.01878
     Eigenvalues ---    0.01899   0.01929   0.02091   0.02116   0.02133
     Eigenvalues ---    0.02153   0.02266   0.02293   0.02342   0.02415
     Eigenvalues ---    0.02495   0.02634   0.03005   0.03589   0.03700
     Eigenvalues ---    0.03994   0.04046   0.04401   0.04782   0.05242
     Eigenvalues ---    0.05284   0.05305   0.05350   0.05354   0.05366
     Eigenvalues ---    0.05452   0.05457   0.05556   0.05566   0.06009
     Eigenvalues ---    0.07492   0.07995   0.09257   0.09341   0.09503
     Eigenvalues ---    0.09545   0.10769   0.11976   0.12532   0.12566
     Eigenvalues ---    0.12883   0.13034   0.13281   0.15413   0.15908
     Eigenvalues ---    0.15997   0.15997   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16010   0.16014   0.16024   0.16071   0.18487
     Eigenvalues ---    0.21458   0.21922   0.22090   0.22304   0.22766
     Eigenvalues ---    0.22981   0.23532   0.24340   0.24626   0.24874
     Eigenvalues ---    0.24922   0.25833   0.27238   0.27357   0.27742
     Eigenvalues ---    0.28333   0.30310   0.31854   0.32022   0.33439
     Eigenvalues ---    0.33556   0.33831   0.33856   0.33862   0.33929
     Eigenvalues ---    0.33944   0.33956   0.33966   0.34047   0.34074
     Eigenvalues ---    0.34122   0.34164   0.34172   0.34181   0.34192
     Eigenvalues ---    0.34221   0.36183   0.36270   0.36340   0.36414
     Eigenvalues ---    0.39507   0.40270   0.42721   0.43063   0.44930
     Eigenvalues ---    0.45094   0.45128   0.45170   0.45368   0.45622
     Eigenvalues ---    0.50276   0.50748   0.51364   0.51749   0.53422
     Eigenvalues ---    0.53698   0.56156   0.703201000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     8    7    6    5    4
 RFO step:  Lambda=-3.46614011D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=F  En-DIIS coefs:    0.02629    0.77024    0.00000    0.00000    0.20347
 Iteration  1 RMS(Cart)=  0.17215028 RMS(Int)=  0.02442294
 Iteration  2 RMS(Cart)=  0.05694490 RMS(Int)=  0.00162136
 Iteration  3 RMS(Cart)=  0.00247938 RMS(Int)=  0.00104610
 New curvilinear step failed, DQL= 1.44D-04 SP=-1.68D-02.
 ITry= 1 IFail=1 DXMaxC= 1.14D+00 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16389325 RMS(Int)=  0.01786048
 Iteration  2 RMS(Cart)=  0.04325540 RMS(Int)=  0.00100765
 Iteration  3 RMS(Cart)=  0.00125734 RMS(Int)=  0.00079069
 New curvilinear step failed, DQL= 9.97D-05 SP=-9.98D-03.
 ITry= 2 IFail=1 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15292086 RMS(Int)=  0.01214948
 Iteration  2 RMS(Cart)=  0.03357346 RMS(Int)=  0.00063511
 Iteration  3 RMS(Cart)=  0.00055197 RMS(Int)=  0.00057769
 New curvilinear step failed, DQL= 6.41D-05 SP=-7.06D-03.
 ITry= 3 IFail=1 DXMaxC= 9.19D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13883727 RMS(Int)=  0.00752095
 Iteration  2 RMS(Cart)=  0.02418152 RMS(Int)=  0.00043234
 Iteration  3 RMS(Cart)=  0.00024379 RMS(Int)=  0.00041896
 New curvilinear step failed, DQL= 4.46D-05 SP=-3.45D-03.
 ITry= 4 IFail=1 DXMaxC= 8.06D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12212835 RMS(Int)=  0.00451770
 Iteration  2 RMS(Cart)=  0.01294035 RMS(Int)=  0.00033664
 Iteration  3 RMS(Cart)=  0.00008937 RMS(Int)=  0.00033518
 New curvilinear step failed, DQL= 4.61D-05 SP=-5.26D-04.
 ITry= 5 IFail=1 DXMaxC= 6.94D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10168784 RMS(Int)=  0.00307658
 Iteration  2 RMS(Cart)=  0.00845986 RMS(Int)=  0.00033473
 Iteration  3 RMS(Cart)=  0.00003817 RMS(Int)=  0.00033447
 New curvilinear step failed, DQL= 2.90D-05 SP=-2.79D-04.
 ITry= 6 IFail=1 DXMaxC= 5.82D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08104270 RMS(Int)=  0.00196396
 Iteration  2 RMS(Cart)=  0.00529779 RMS(Int)=  0.00038405
 Iteration  3 RMS(Cart)=  0.00001440 RMS(Int)=  0.00038401
 New curvilinear step failed, DQL= 1.29D-05 SP=-1.97D-04.
 ITry= 7 IFail=1 DXMaxC= 4.69D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06059230 RMS(Int)=  0.00114856
 Iteration  2 RMS(Cart)=  0.00288026 RMS(Int)=  0.00044501
 Iteration  3 RMS(Cart)=  0.00000466 RMS(Int)=  0.00044501
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00044501
 ITry= 8 IFail=0 DXMaxC= 3.57D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00009   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00002   0.00000   0.00000   0.00000   6.25071
    Z1        3.45363   0.00056   0.00000   0.00000   0.00000   3.45363
    X8        7.77061   0.00011   0.00000   0.00000   0.00000   7.77061
    Y8        4.32172   0.00010   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00003   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00053   0.00000   0.00000   0.00000  -5.43850
   Y34       -6.71217   0.00012   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72043  -0.00015   0.00000   0.00000   0.00000   4.72043
    R1        2.93430  -0.00023   0.00039  -0.00435  -0.00091   2.93340
    R2        2.07106   0.00007   0.00011  -0.00025   0.00007   2.07113
    R3        2.06890  -0.00007  -0.00008  -0.00020  -0.00019   2.06871
    R4        2.07513   0.00006  -0.00009   0.00129   0.00030   2.07542
    R5        2.83995   0.00034   0.00008   0.00137   0.00053   2.84048
    R6        2.06933   0.00001  -0.00016   0.00080   0.00008   2.06941
    R7        2.07734   0.00000  -0.00001   0.00085   0.00024   2.07758
    R8        2.61903   0.00025   0.00012   0.00021   0.00022   2.61925
    R9        2.65331  -0.00005   0.00008  -0.00134  -0.00024   2.65307
   R10        2.66349   0.00031   0.00115  -0.00665  -0.00089   2.66260
   R11        2.03653   0.00019   0.00010   0.00014   0.00014   2.03667
   R12        2.57332  -0.00029  -0.00039   0.00090  -0.00008   2.57323
   R13        1.91667  -0.00007  -0.00011  -0.00022  -0.00018   1.91649
   R14        2.55131   0.00014   0.00039   0.00173   0.00085   2.55217
   R15        2.03592   0.00017   0.00015   0.00011   0.00018   2.03610
   R16        3.89048  -0.00427   0.02346  -0.07578   0.00076   3.89124
   R17        2.93677  -0.00003   0.00027  -0.00050   0.00001   2.93678
   R18        2.07297   0.00000  -0.00016   0.00006  -0.00004   2.07292
   R19        2.07222   0.00003   0.00032  -0.00026   0.00011   2.07233
   R20        2.06960  -0.00001  -0.00024   0.00033  -0.00005   2.06954
   R21        2.84303  -0.00004   0.00011   0.00097   0.00032   2.84335
   R22        2.07101   0.00000  -0.00006   0.00024   0.00002   2.07102
   R23        2.07438  -0.00005  -0.00001  -0.00018  -0.00006   2.07432
   R24        2.61920  -0.00063   0.00033   0.00011   0.00013   2.61933
   R25        2.64973   0.00029  -0.00040   0.00133   0.00007   2.64981
   R26        2.66359  -0.00008   0.00125  -0.00070   0.00091   2.66450
   R27        2.03753   0.00006   0.00009  -0.00001   0.00009   2.03762
   R28        2.58190  -0.00032  -0.00030  -0.00064  -0.00038   2.58151
   R29        1.91803  -0.00005  -0.00008   0.00018  -0.00003   1.91800
   R30        2.54840   0.00022   0.00034  -0.00209  -0.00030   2.54810
   R31        2.03801   0.00001   0.00004  -0.00024  -0.00004   2.03798
   R32        3.89900  -0.00437   0.02344  -0.07734   0.00008   3.89908
   R33        1.84682  -0.00037  -0.00029   0.00110   0.00004   1.84686
   R34        1.84643  -0.00041  -0.00073   0.00170  -0.00022   1.84621
   R35        3.89102  -0.00073   0.00560  -0.04137  -0.00681   3.88421
   R36        2.07327  -0.00012  -0.00038   0.00030  -0.00022   2.07305
   R37        2.07445   0.00003   0.00014   0.00000   0.00004   2.07449
   R38        2.07040   0.00005  -0.00024   0.00047   0.00002   2.07042
   R39        2.91484  -0.00015   0.00072  -0.00164   0.00006   2.91490
   R40        2.07615   0.00016   0.00008  -0.00007   0.00006   2.07621
   R41        2.07709  -0.00015  -0.00042   0.00060  -0.00024   2.07685
   R42        2.93214   0.00020  -0.00075   0.01279   0.00296   2.93511
   R43        2.07260  -0.00017  -0.00004  -0.00088  -0.00030   2.07229
   R44        2.08017  -0.00030   0.00011  -0.00304  -0.00080   2.07938
   R45        2.86353  -0.00058  -0.00026  -0.00349  -0.00139   2.86214
   R46        2.43582   0.00028  -0.00008   0.00400   0.00106   2.43688
   R47        2.54280  -0.00050   0.00061  -0.00432  -0.00068   2.54212
   R48        3.72910  -0.00002   0.00327  -0.01211  -0.00047   3.72863
   R49        1.92002  -0.00012  -0.00010   0.00022  -0.00003   1.91999
   R50        1.91646  -0.00005  -0.00012   0.00016  -0.00007   1.91638
    A1        1.94382   0.00006  -0.00033   0.00457   0.00102   1.94484
    A2        1.91480   0.00011   0.00050  -0.00318  -0.00043   1.91437
    A3        1.95596   0.00013  -0.00062   0.00621   0.00124   1.95720
    A4        1.88539  -0.00008   0.00010  -0.00134  -0.00030   1.88509
    A5        1.88974   0.00000  -0.00043   0.00351   0.00061   1.89034
    A6        1.87137  -0.00023   0.00083  -0.01053  -0.00230   1.86906
    A7        1.97065   0.00077  -0.00020   0.01019   0.00295   1.97360
    A8        1.91717  -0.00009   0.00071  -0.00282  -0.00015   1.91702
    A9        1.90771  -0.00029  -0.00100   0.00183  -0.00049   1.90722
   A10        1.89466  -0.00036   0.00094  -0.00727  -0.00127   1.89339
   A11        1.91409  -0.00020  -0.00043  -0.00095  -0.00073   1.91335
   A12        1.85604   0.00013  -0.00002  -0.00175  -0.00053   1.85551
   A13        2.31947  -0.00026   0.00269  -0.00997  -0.00030   2.31917
   A14        2.13602   0.00020  -0.00245   0.01033   0.00067   2.13670
   A15        1.82721   0.00006  -0.00042   0.00100  -0.00009   1.82712
   A16        1.91357  -0.00043   0.00101  -0.00203   0.00031   1.91388
   A17        2.23566   0.00008  -0.00071   0.00000  -0.00066   2.23500
   A18        2.13391   0.00035  -0.00037   0.00244   0.00040   2.13431
   A19        1.91186   0.00033  -0.00026   0.00104   0.00008   1.91194
   A20        2.17992  -0.00007   0.00017  -0.00227  -0.00053   2.17940
   A21        2.19140  -0.00025   0.00008   0.00122   0.00043   2.19183
   A22        1.91286  -0.00031   0.00142  -0.00493  -0.00016   1.91271
   A23        2.17015   0.00015  -0.00056   0.00178   0.00002   2.17017
   A24        2.20016   0.00015  -0.00087   0.00322   0.00014   2.20031
   A25        1.85925   0.00034  -0.00184   0.00516  -0.00012   1.85913
   A26        2.27044  -0.00016   0.00767   0.02972   0.01701   2.28746
   A27        2.15199  -0.00017  -0.00731  -0.02987  -0.01576   2.13624
   A28        1.94648   0.00003  -0.00015   0.00092   0.00011   1.94659
   A29        1.93929  -0.00006  -0.00027   0.00003  -0.00015   1.93914
   A30        1.91718   0.00005   0.00024  -0.00083  -0.00002   1.91716
   A31        1.89430   0.00003  -0.00025   0.00141   0.00020   1.89450
   A32        1.88108  -0.00004   0.00034  -0.00050   0.00007   1.88115
   A33        1.88344  -0.00001   0.00010  -0.00109  -0.00020   1.88324
   A34        1.95891  -0.00021   0.00015   0.00266   0.00076   1.95967
   A35        1.90713  -0.00004  -0.00011   0.00119   0.00020   1.90734
   A36        1.91505   0.00014  -0.00033  -0.00083  -0.00042   1.91463
   A37        1.90299   0.00011  -0.00018   0.00089   0.00014   1.90313
   A38        1.91990   0.00006   0.00023  -0.00260  -0.00051   1.91940
   A39        1.85698  -0.00005   0.00024  -0.00149  -0.00023   1.85676
   A40        2.29357  -0.00055   0.00030   0.00369   0.00108   2.29465
   A41        2.16143   0.00042  -0.00016  -0.00305  -0.00076   2.16067
   A42        1.82582   0.00013  -0.00028   0.00027  -0.00015   1.82566
   A43        1.91527  -0.00020   0.00059  -0.00277  -0.00007   1.91520
   A44        2.23243   0.00005  -0.00103   0.00285  -0.00019   2.23224
   A45        2.13534   0.00016   0.00025   0.00009   0.00027   2.13561
   A46        1.91330   0.00015  -0.00012   0.00091   0.00016   1.91346
   A47        2.18252   0.00000   0.00005  -0.00009   0.00004   2.18255
   A48        2.18726  -0.00015   0.00007  -0.00095  -0.00020   2.18705
   A49        1.90991  -0.00046   0.00117  -0.00253   0.00033   1.91024
   A50        2.16660   0.00015  -0.00094   0.00356   0.00018   2.16678
   A51        2.20659   0.00030  -0.00024  -0.00107  -0.00051   2.20608
   A52        1.86023   0.00039  -0.00164   0.00399  -0.00033   1.85991
   A53        2.07762  -0.00002  -0.00253   0.00164  -0.00261   2.07501
   A54        2.33240  -0.00036   0.00332  -0.00477   0.00236   2.33476
   A55        1.94935   0.00005  -0.00620   0.00397  -0.00181   1.94754
   A56        2.09715   0.00017  -0.00384  -0.01133  -0.00407   2.09307
   A57        2.23349  -0.00019  -0.00208  -0.00434  -0.00022   2.23327
   A58        1.88388  -0.00005   0.00027  -0.00080   0.00005   1.88393
   A59        1.87542   0.00000   0.00025   0.00063   0.00030   1.87573
   A60        1.94254   0.00009  -0.00055   0.00150  -0.00009   1.94245
   A61        1.88159   0.00005   0.00001   0.00033   0.00010   1.88169
   A62        1.94598   0.00001  -0.00024   0.00099   0.00017   1.94616
   A63        1.93162  -0.00010   0.00030  -0.00266  -0.00051   1.93111
   A64        1.91648   0.00031   0.00058   0.00081   0.00082   1.91730
   A65        1.91136   0.00032  -0.00046   0.00109   0.00002   1.91139
   A66        1.93931  -0.00072  -0.00111   0.00349  -0.00029   1.93902
   A67        1.87204  -0.00012  -0.00018  -0.00039  -0.00033   1.87172
   A68        1.91078   0.00009   0.00129  -0.00574  -0.00038   1.91040
   A69        1.91264   0.00015  -0.00009   0.00060   0.00015   1.91278
   A70        1.91311   0.00015  -0.00175   0.00217  -0.00109   1.91201
   A71        1.90657  -0.00023   0.00030   0.00123   0.00058   1.90716
   A72        1.98657  -0.00064   0.00326  -0.02998  -0.00559   1.98098
   A73        1.85851   0.00007  -0.00051   0.00676   0.00154   1.86005
   A74        1.91579   0.00026  -0.00166   0.01007   0.00135   1.91714
   A75        1.87866   0.00044   0.00015   0.01221   0.00373   1.88239
   A76        2.13006   0.00018   0.00524  -0.01575   0.00024   2.13030
   A77        2.06861   0.00009  -0.00282   0.01179   0.00114   2.06975
   A78        2.08427  -0.00026  -0.00324   0.00630  -0.00113   2.08313
   A79        2.10719   0.00015  -0.00091   0.00211  -0.00015   2.10703
   A80        2.11861  -0.00010   0.00080  -0.00236   0.00022   2.11883
   A81        2.05727  -0.00004  -0.00043   0.00087  -0.00004   2.05723
   A82        1.81043   0.00013   0.00546   0.04027   0.01665   1.82708
   A83        1.78208   0.00113   0.00703   0.09673   0.03393   1.81601
   A84        2.23125  -0.00070  -0.00779  -0.09057  -0.03456   2.19669
   A85        2.26272  -0.00236  -0.00576  -0.18185  -0.05961   2.20311
   A86        1.83153   0.00074   0.00003   0.05493   0.01627   1.84780
   A87        1.60110   0.00050   0.00233   0.02546   0.00939   1.61049
   A88        2.96009   0.00001  -0.01641  -0.00407  -0.01662   2.94347
   A89        3.33807  -0.00051   0.00636   0.05874   0.02434   3.36241
    D1       -1.02489   0.00000  -0.00288   0.03456   0.00750  -1.01739
    D2        1.09256  -0.00001  -0.00130   0.03017   0.00778   1.10034
    D3        3.12274  -0.00007  -0.00149   0.02751   0.00678   3.12952
    D4       -3.11140  -0.00001  -0.00312   0.03541   0.00751  -3.10389
    D5       -0.99396  -0.00001  -0.00154   0.03101   0.00779  -0.98616
    D6        1.03623  -0.00007  -0.00173   0.02836   0.00679   1.04302
    D7        1.09509   0.00012  -0.00409   0.04676   0.00989   1.10499
    D8       -3.07065   0.00012  -0.00252   0.04236   0.01017  -3.06047
    D9       -1.04046   0.00006  -0.00270   0.03970   0.00917  -1.03129
   D10        2.12480   0.00049  -0.00925   0.28184   0.07529   2.20009
   D11       -0.97807   0.00016  -0.00677   0.22675   0.06131  -0.91677
   D12       -0.00535   0.00035  -0.01068   0.28384   0.07443   0.06908
   D13       -3.10822   0.00002  -0.00821   0.22875   0.06044  -3.04778
   D14       -2.02640   0.00050  -0.01098   0.29051   0.07616  -1.95024
   D15        1.15391   0.00017  -0.00850   0.23543   0.06218   1.21609
   D16       -3.11304  -0.00014  -0.00293  -0.01211  -0.00661  -3.11965
   D17        0.03898  -0.00021   0.00324  -0.05756  -0.01424   0.02474
   D18       -0.00525   0.00015  -0.00515   0.03618   0.00561   0.00036
   D19       -3.13641   0.00009   0.00101  -0.00926  -0.00203  -3.13844
   D20        3.11369   0.00008   0.00185   0.01652   0.00687   3.12056
   D21       -0.02767   0.00021  -0.00155   0.05047   0.01349  -0.01418
   D22        0.00142  -0.00016   0.00363  -0.02490  -0.00372  -0.00230
   D23       -3.13994  -0.00003   0.00022   0.00905   0.00291  -3.13703
   D24        0.00721  -0.00009   0.00484  -0.03468  -0.00552   0.00169
   D25        3.09040   0.00027   0.00632   0.06176   0.02398   3.11438
   D26        3.13909  -0.00003  -0.00090   0.00760   0.00158   3.14068
   D27       -0.06090   0.00033   0.00058   0.10404   0.03108  -0.02982
   D28        0.00310   0.00011  -0.00072   0.00404   0.00038   0.00348
   D29        3.14140   0.00007  -0.00331   0.02470   0.00375  -3.13804
   D30       -3.13873  -0.00002   0.00270  -0.03019  -0.00630   3.13816
   D31       -0.00043  -0.00006   0.00012  -0.00952  -0.00293  -0.00336
   D32       -0.00623  -0.00002  -0.00246   0.01840   0.00309  -0.00314
   D33       -3.09437  -0.00035  -0.00183  -0.07224  -0.02455  -3.11892
   D34        3.13873   0.00002   0.00018  -0.00271  -0.00035   3.13838
   D35        0.05059  -0.00031   0.00081  -0.09334  -0.02799   0.02259
   D36       -2.95458  -0.00091  -0.00036  -0.06976  -0.02200  -2.97657
   D37        0.94805   0.00113  -0.00154   0.06510   0.01882   0.96687
   D38       -0.83008  -0.00021  -0.00259  -0.01508  -0.00733  -0.83741
   D39        0.12002  -0.00048   0.00014   0.04233   0.01218   0.13220
   D40       -2.26054   0.00156  -0.00104   0.17719   0.05300  -2.20754
   D41        2.24451   0.00021  -0.00209   0.09701   0.02685   2.27136
   D42       -1.05513  -0.00003   0.00090   0.00135   0.00117  -1.05396
   D43        3.11489   0.00000   0.00109  -0.00232   0.00035   3.11524
   D44        1.08510   0.00000   0.00105  -0.00074   0.00075   1.08585
   D45        1.06090  -0.00001   0.00029   0.00382   0.00139   1.06229
   D46       -1.05227   0.00002   0.00049   0.00014   0.00057  -1.05170
   D47       -3.08205   0.00002   0.00045   0.00172   0.00097  -3.08109
   D48       -3.13951  -0.00003   0.00041   0.00193   0.00103  -3.13849
   D49        1.03050   0.00000   0.00060  -0.00174   0.00021   1.03071
   D50       -0.99928   0.00000   0.00056  -0.00016   0.00060  -0.99868
   D51       -1.35959   0.00019   0.00136  -0.01038  -0.00158  -1.36117
   D52        1.69633   0.00013  -0.00046   0.00595   0.00148   1.69781
   D53        0.75596   0.00008   0.00121  -0.00654  -0.00073   0.75523
   D54       -2.47130   0.00002  -0.00062   0.00978   0.00233  -2.46897
   D55        2.78611   0.00012   0.00153  -0.00929  -0.00120   2.78490
   D56       -0.44115   0.00005  -0.00030   0.00703   0.00185  -0.43930
   D57        3.04789   0.00061  -0.00240   0.01095   0.00086   3.04875
   D58       -0.07571  -0.00007   0.00011   0.00069   0.00031  -0.07540
   D59       -0.02019   0.00064  -0.00084  -0.00289  -0.00173  -0.02192
   D60        3.13939  -0.00004   0.00166  -0.01315  -0.00228   3.13711
   D61       -3.06256  -0.00033   0.00257  -0.01646  -0.00237  -3.06493
   D62        0.09435  -0.00002   0.00035  -0.00689  -0.00170   0.09265
   D63        0.01267  -0.00042   0.00116  -0.00362   0.00006   0.01273
   D64       -3.11361  -0.00011  -0.00106   0.00595   0.00073  -3.11288
   D65        0.02059  -0.00063   0.00023   0.00843   0.00279   0.02339
   D66       -2.97189  -0.00064   0.00456   0.00399   0.00579  -2.96610
   D67       -3.13780   0.00000  -0.00211   0.01805   0.00330  -3.13450
   D68        0.15290  -0.00001   0.00222   0.01361   0.00630   0.15920
   D69       -0.00022   0.00004  -0.00107   0.00914   0.00171   0.00150
   D70       -3.12889   0.00031  -0.00231   0.01230   0.00139  -3.12751
   D71        3.12600  -0.00027   0.00116  -0.00045   0.00105   3.12705
   D72       -0.00267  -0.00001  -0.00008   0.00271   0.00072  -0.00195
   D73       -0.01224   0.00036   0.00051  -0.01064  -0.00272  -0.01496
   D74        2.94891   0.00043  -0.00570  -0.00425  -0.00705   2.94186
   D75        3.11607   0.00008   0.00176  -0.01384  -0.00238   3.11369
   D76       -0.20597   0.00015  -0.00445  -0.00745  -0.00671  -0.21267
   D77        1.33775  -0.00034  -0.00496  -0.13478  -0.04558   1.29217
   D78       -2.87079  -0.00025   0.00172  -0.08068  -0.02225  -2.89304
   D79       -1.03512  -0.00004   0.00073  -0.08525  -0.02467  -1.05979
   D80       -1.60582  -0.00045   0.00166  -0.14186  -0.04109  -1.64691
   D81        0.46882  -0.00035   0.00833  -0.08777  -0.01776   0.45106
   D82        2.30449  -0.00015   0.00734  -0.09234  -0.02018   2.28431
   D83       -2.31404  -0.00050   0.01468  -0.11070  -0.01756  -2.33160
   D84        1.88287  -0.00021   0.00969  -0.14409  -0.03410   1.84877
   D85       -0.05624  -0.00083   0.01003  -0.17685  -0.04305  -0.09930
   D86        0.73426  -0.00006   0.00027  -0.28113  -0.08335   0.65091
   D87       -1.35202   0.00022  -0.00472  -0.31452  -0.09989  -1.45191
   D88        2.99205  -0.00040  -0.00439  -0.34728  -0.10885   2.88321
   D89        3.10209   0.00012   0.00046  -0.01559  -0.00426   3.09783
   D90        1.05081  -0.00010   0.00061  -0.01624  -0.00436   1.04645
   D91       -1.06460  -0.00003   0.00174  -0.01998  -0.00437  -1.06897
   D92       -1.07647   0.00013   0.00027  -0.01490  -0.00414  -1.08061
   D93       -3.12775  -0.00010   0.00041  -0.01554  -0.00424  -3.13199
   D94        1.04003  -0.00003   0.00155  -0.01929  -0.00425   1.03578
   D95        1.01784   0.00013   0.00032  -0.01561  -0.00425   1.01359
   D96       -1.03345  -0.00010   0.00046  -0.01626  -0.00435  -1.03780
   D97        3.13433  -0.00002   0.00160  -0.02000  -0.00436   3.12997
   D98        0.92716   0.00016  -0.00523  -0.02136  -0.01157   0.91559
   D99       -1.10304   0.00012  -0.00380  -0.03142  -0.01313  -1.11618
   D100       3.08006   0.00015  -0.00637  -0.02804  -0.01461   3.06544
   D101       3.04699   0.00015  -0.00436  -0.02192  -0.01097   3.03602
   D102       1.01679   0.00011  -0.00293  -0.03197  -0.01254   1.00425
   D103      -1.08330   0.00014  -0.00550  -0.02860  -0.01402  -1.09732
   D104      -1.18750   0.00014  -0.00388  -0.02539  -0.01150  -1.19900
   D105       3.06548   0.00010  -0.00245  -0.03545  -0.01307   3.05241
   D106       0.96539   0.00013  -0.00502  -0.03207  -0.01455   0.95084
   D107       0.88389   0.00043  -0.02400   0.37700   0.08867   0.97257
   D108      -2.23395  -0.00024  -0.01067   0.26154   0.06800  -2.16596
   D109       3.03533   0.00036  -0.02520   0.36596   0.08427   3.11960
   D110      -0.08252  -0.00031  -0.01188   0.25050   0.06359  -0.01893
   D111      -1.23182   0.00082  -0.02656   0.38595   0.08888  -1.14294
   D112       1.93352   0.00015  -0.01324   0.27049   0.06820   2.00172
   D113      -0.15766  -0.00024   0.01596  -0.22749  -0.05242  -0.21008
   D114       1.87660   0.00024   0.01303  -0.18235  -0.04285   1.83375
   D115      -2.07758  -0.00187   0.00926  -0.33981  -0.09373  -2.17132
   D116       3.08957   0.00050   0.01249  -0.13091  -0.02573   3.06384
   D117      -1.15936   0.00098   0.00955  -0.08577  -0.01616  -1.17551
   D118       1.16964  -0.00113   0.00578  -0.24323  -0.06704   1.10260
   D119      -3.13249   0.00054  -0.01092   0.05706   0.00593  -3.12655
   D120       0.02634  -0.00018   0.00038   0.01398   0.00431   0.03065
   D121       0.03221  -0.00012   0.00204  -0.05498  -0.01419   0.01802
   D122      -3.09215  -0.00084   0.01334  -0.09806  -0.01581  -3.10796
         Item               Value     Threshold  Converged?
 Maximum Force            0.004372     0.000450     NO 
 RMS     Force            0.000527     0.000300     NO 
 Maximum Displacement     0.356631     0.001800     NO 
 RMS     Displacement     0.060242     0.001200     NO 
 Predicted change in Energy=-8.170572D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062067    3.307733    1.827585
      2          6           0       -4.017626    2.757365    0.376821
      3          6           0       -2.690027    2.151279    0.016955
      4          6           0       -2.323997    0.912645   -0.485969
      5          7           0       -1.477772    2.838648    0.187292
      6          6           0       -0.443471    2.039825   -0.195225
      7          7           0       -0.922552    0.849720   -0.617262
      8          6           0        4.112029    2.286953    2.563083
      9          6           0        4.683485    1.046497    1.821555
     10          6           0        3.853768    0.664255    0.625984
     11          6           0        2.649672   -0.014617    0.523379
     12          7           0        4.156490    1.047786   -0.688352
     13          6           0        3.164895    0.627901   -1.528949
     14          7           0        2.217411   -0.017098   -0.818718
     15          1           0       -3.840720    2.523388    2.560397
     16          1           0       -5.061268    3.699745    2.042824
     17          1           0       -3.352367    4.132016    1.979477
     18          1           0       -4.794012    1.996576    0.244038
     19          1           0       -4.256230    3.568092   -0.326377
     20          1           0       -2.964994    0.089135   -0.755262
     21          1           0       -1.392301    3.783083    0.546823
     22          1           0        0.593677    2.329612   -0.159761
     23          1           0        4.079375    3.167141    1.909257
     24          1           0        3.099505    2.092010    2.936431
     25          1           0        4.746173    2.531542    3.421805
     26          1           0        4.724785    0.198120    2.514110
     27          1           0        5.717940    1.244361    1.512267
     28          1           0        2.078947   -0.474203    1.314394
     29          1           0        4.993012    1.547928   -0.971611
     30          1           0        3.167217    0.787994   -2.595448
     31          8           0       -0.415423   -1.161580   -3.110730
     32          1           0       -0.552978   -2.099127   -3.349961
     33          1           0       -0.772376   -0.560413   -3.793122
     34          6           0       -2.877933   -3.551925    2.497945
     35          1           0       -2.828911   -4.594391    2.836023
     36          1           0       -2.481802   -2.916979    3.301082
     37          1           0       -3.935393   -3.299618    2.361932
     38          6           0       -2.097661   -3.352396    1.182398
     39          1           0       -2.199372   -2.312650    0.842275
     40          1           0       -2.526469   -3.994420    0.400236
     41          6           0       -0.593274   -3.691326    1.367736
     42          1           0       -0.493835   -4.690245    1.809131
     43          1           0       -0.147648   -2.985571    2.084755
     44          6           0        0.205749   -3.614902    0.083338
     45          8           0        0.234247   -2.549513   -0.642649
     46          7           0        0.901918   -4.697758   -0.307069
     47          1           0        1.459381   -4.678061   -1.156265
     48          1           0        0.878473   -5.560933    0.224713
     49         30           0        0.309613   -0.673816   -1.250295
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552287   0.000000
     3  C    2.549168   1.503118   0.000000
     4  C    3.756310   2.648732   1.386046   0.000000
     5  N    3.096641   2.548213   1.403942   2.208815   0.000000
     6  C    4.335158   3.690080   2.259305   2.211662   1.361696
     7  N    4.677143   3.769191   2.284789   1.408988   2.216171
     8  C    8.270356   8.431626   7.264237   7.253129   6.098740
     9  C    9.033156   8.984635   7.671103   7.378848   6.621459
    10  C    8.431623   8.148745   6.738206   6.281952   5.774578
    11  C    7.601737   7.222066   5.784459   5.159069   5.028904
    12  N    8.887180   8.418636   6.970649   6.485055   5.976525
    13  C    8.406949   7.730148   6.244246   5.594356   5.421000
    14  N    7.582167   6.928394   5.429839   4.647530   4.777208
    15  H    1.095995   2.203190   2.816320   3.765008   3.363710
    16  H    1.094716   2.180099   3.482050   4.653533   4.126249
    17  H    1.098266   2.213761   2.865921   4.183338   2.898074
    18  H    2.182315   1.095083   2.121850   2.794421   3.421951
    19  H    2.178311   1.099408   2.139679   3.287916   2.918180
    20  H    4.270133   3.083683   2.219091   1.077759   3.264974
    21  H    2.998994   2.823709   2.151195   3.189692   1.014163
    22  H    5.155795   4.662083   3.293288   3.259913   2.161126
    23  H    8.143066   8.250922   7.101943   7.198822   5.827089
    24  H    7.348173   7.592619   6.484253   6.520591   5.391355
    25  H    8.984937   9.280468   8.187470   8.238861   7.020960
    26  H    9.346110   9.356682   8.064122   7.693917   7.131493
    27  H   10.000273   9.917645   8.587920   8.293114   7.488363
    28  H    7.230384   6.963496   5.596393   4.954853   4.989548
    29  H    9.639858   9.190898   7.769838   7.360575   6.699258
    30  H    8.841654   8.020896   6.556714   5.883781   5.790056
    31  O    7.593400   6.363727   5.092276   3.851550   5.292198
    32  H    8.267697   7.034075   5.828298   4.517713   6.144023
    33  H    7.574759   6.239209   5.054439   3.938869   5.281562
    34  C    6.993315   6.753163   6.222312   5.398424   6.938227
    35  H    8.061090   7.842770   7.312353   6.451203   8.005712
    36  H    6.589042   6.565687   6.042855   5.388198   6.620499
    37  H    6.630132   6.374517   6.063178   5.333882   6.960407
    38  C    6.973699   6.454797   5.656819   4.585330   6.301073
    39  H    6.002430   5.406270   4.566022   3.490314   5.242668
    40  H    7.597158   6.914528   6.159811   4.990555   6.916351
    41  C    7.825012   7.368427   6.352718   5.256251   6.694501
    42  H    8.757869   8.362746   7.405512   6.325295   7.764195
    43  H    7.415827   7.132678   6.093170   5.151816   6.268263
    44  C    8.317423   7.650413   6.452811   5.217510   6.670334
    45  O    7.672529   6.876097   5.575295   4.307633   5.714201
    46  N    9.658457   8.958153   7.740567   6.474192   7.918632
    47  H   10.156902   9.361279   8.076753   6.783749   8.181255
    48  H   10.277712   9.653446   8.500328   7.257279   8.723890
    49  Zn   6.666158   5.757214   4.311024   3.168116   4.195093
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350550   0.000000
     8  C    5.331220   6.125948   0.000000
     9  C    5.598194   6.116715   1.554078   0.000000
    10  C    4.586157   4.938956   2.540118   1.504636   0.000000
    11  C    3.782150   3.848237   3.405305   2.635834   1.386088
    12  N    4.731485   5.083399   3.479848   2.564636   1.402218
    13  C    4.097883   4.193756   4.515999   3.702326   2.262654
    14  N    3.420521   3.263636   4.509413   3.766139   2.286716
    15  H    4.400976   4.627569   7.956263   8.682694   8.148833
    16  H    5.393353   5.685743   9.296022  10.101926   9.523629
    17  H    4.191452   4.839476   7.711164   8.609314   8.110838
    18  H    4.372874   4.128598   9.207597   9.654748   8.758142
    19  H    4.109737   4.311331   8.945281   9.533655   8.666680
    20  H    3.236806   2.183827   8.119487   8.127470   6.980982
    21  H    2.118930   3.190671   6.049905   6.784469   6.103654
    22  H    1.077456   2.167566   4.449100   4.722132   3.744195
    23  H    5.114276   6.064076   1.096944   2.206755   2.821724
    24  H    4.728919   5.508990   1.096629   2.201145   2.818788
    25  H    6.344847   7.160798   1.095155   2.184052   3.478471
    26  H    6.119088   6.490184   2.177405   1.095939   2.130956
    27  H    6.442924   6.984752   2.184071   1.097682   2.144098
    28  H    3.868058   3.806975   3.649196   3.058327   2.218104
    29  H    5.513627   5.967156   3.717035   2.854648   2.151991
    30  H    4.512783   4.543483   5.454355   4.677159   3.296102
    31  O    4.330121   3.243438   8.036315   7.429799   5.960092
    32  H    5.205312   4.037316   8.715737   8.003754   6.547047
    33  H    4.451323   3.478090   8.506836   7.992070   6.513795
    34  C    6.666891   5.736071   9.108035   8.875699   8.160650
    35  H    7.674087   6.722925   9.777732   9.449067   8.786116
    36  H    6.399130   5.654441   8.432328   8.321027   7.753762
    37  H    6.873298   5.930414   9.798533   9.667771   8.910490
    38  C    5.806052   4.719898   8.501106   8.108189   7.201569
    39  H    4.806623   3.709595   7.996956   7.721177   6.749018
    40  H    6.411362   5.203224   9.391656   8.911478   7.903267
    41  C    5.942338   4.966864   7.701205   7.106133   6.268769
    42  H    7.022380   6.063199   8.394267   7.727549   6.998011
    43  H    5.526339   4.755084   6.795084   6.298151   5.608973
    44  C    5.698686   4.657977   7.499337   6.693292   5.649220
    45  O    4.660634   3.590768   6.978919   6.228910   5.003865
    46  N    6.871507   5.848027   8.205412   7.199150   6.191542
    47  H    7.048009   6.043219   8.329557   7.213379   6.119628
    48  H    7.726280   6.711861   8.804157   7.790132   6.911321
    49  Zn   3.007350   2.059156   6.145435   5.614847   4.227516
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206239   0.000000
    13  C    2.211410   1.366077   0.000000
    14  N    1.409993   2.216078   1.348398   0.000000
    15  H    7.260586   8.757119   8.330322   7.387383   0.000000
    16  H    8.692744   9.972927   9.479638   8.659244   1.772409
    17  H    7.439036   8.544748   8.189174   7.487821   1.778663
    18  H    7.715657   9.048814   8.268068   7.371864   2.559651
    19  H    7.826198   8.789586   8.072422   7.416469   3.097987
    20  H    5.759354   7.186029   6.201967   5.183881   4.205482
    21  H    5.546226   6.308453   5.918786   5.416281   3.411169
    22  H    3.192053   3.823103   3.373671   2.928785   5.205833
    23  H    3.753437   3.353384   4.370958   4.587825   7.972849
    24  H    3.234664   3.917483   4.699735   4.396314   6.963779
    25  H    4.390798   4.409381   5.534821   5.556279   8.629995
    26  H    2.883464   3.361645   4.354802   4.176241   8.875635
    27  H    3.460808   2.705456   4.018340   4.390726   9.700643
    28  H    1.078264   3.262458   3.237054   2.185929   6.751335
    29  H    3.188696   1.014962   2.121106   3.190086   9.563547
    30  H    3.261766   2.164063   1.078450   2.169580   8.871613
    31  O    4.890509   5.625976   4.303830   3.673551   7.581117
    32  H    5.441039   6.258299   4.957352   4.291513   8.192022
    33  H    5.535385   6.043147   4.694750   4.252188   7.700115
    34  C    6.853166   8.988489   8.378699   7.032623   6.151446
    35  H    7.505833   9.646306   9.069235   7.731372   7.194616
    36  H    6.517006   8.700682   8.232895   6.889460   5.656224
    37  H    7.585157   9.678984   8.998803   7.664755   5.827155
    38  C    5.840569   7.872465   7.133629   5.809348   6.281876
    39  H    5.375489   7.350668   6.560861   5.247516   5.388249
    40  H    6.530423   8.442203   7.581505   6.309463   6.991092
    41  C    4.974720   7.017617   6.416412   5.116687   7.112736
    42  H    5.778953   7.796662   7.267170   6.007890   7.987649
    43  H    4.369150   6.517952   6.090072   4.778649   6.649334
    44  C    4.373608   6.159912   5.418246   4.219559   7.758114
    45  O    3.690474   5.322278   4.412503   3.221345   7.252530
    46  N    5.067159   6.614295   5.914111   4.888854   9.102743
    47  H    5.097618   6.346548   5.585778   4.734251   9.683260
    48  H    5.829920   7.433320   6.826765   5.797897   9.647924
    49  Zn   3.009376   4.251842   3.150357   2.063306   6.478330
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763863   0.000000
    18  H    2.491554   3.106476   0.000000
    19  H    2.505700   2.540067   1.756202   0.000000
    20  H    5.025948   4.896299   2.825285   3.735556   0.000000
    21  H    3.963116   2.452776   3.854209   3.001798   4.220669
    22  H    6.221499   4.836969   5.413055   5.008313   4.247176
    23  H    9.157121   7.494445   9.103855   8.639511   8.136149
    24  H    8.365498   6.834035   8.340605   8.181172   7.376873
    25  H    9.972571   8.380225  10.069732   9.806455   9.103588
    26  H   10.404341   9.000097   9.949631  10.004185   8.356636
    27  H   11.068050   9.530336  10.614865  10.405019   9.048181
    28  H    8.302717   7.152535   7.381597   7.691993   5.481073
    29  H   10.714741   9.221268   9.872432   9.489250   8.093500
    30  H    9.884322   8.638136   8.538414   8.245314   6.440396
    31  O    8.472041   7.909362   6.356135   6.698822   3.689557
    32  H    9.112284   8.664100   6.904924   7.414412   4.163985
    33  H    8.402488   7.873890   6.245831   6.418732   3.802378
    34  C    7.586884   7.716012   6.287871   7.782747   4.883468
    35  H    8.625849   8.783954   7.349888   8.869281   5.903496
    36  H    7.212343   7.224463   6.231762   7.639582   5.071895
    37  H    7.096513   7.464273   5.768221   7.382099   4.705552
    38  C    7.697791   7.630599   6.063195   7.404660   4.043628
    39  H    6.766140   6.645024   5.065518   6.338733   2.984438
    40  H    8.265801   8.319559   6.407665   7.791767   4.266485
    41  C    8.662946   8.318143   7.159687   8.305807   4.942070
    42  H    9.555521   9.275371   8.102753   9.322883   5.960303
    43  H    8.296919   7.806494   7.056821   8.102130   5.045488
    44  C    9.224159   8.733285   7.517454   8.465963   4.947398
    45  O    8.620178   8.023851   6.836412   7.595361   4.148529
    46  N   10.564073  10.064400   8.806898   9.743262   6.169946
    47  H   11.087862  10.516808   9.252921  10.067571   6.516292
    48  H   11.151063  10.720656   9.449519  10.488469   6.903322
    49  Zn   7.669357   6.851098   5.950715   6.300344   3.398559
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.560459   0.000000
    23  H    5.672288   4.139128   0.000000
    24  H    5.361556   3.990242   1.780770   0.000000
    25  H    6.892948   5.487404   1.770990   1.772086   0.000000
    26  H    7.358051   5.362732   3.097981   2.531148   2.503842
    27  H    7.611355   5.498319   2.557260   3.098863   2.499500
    28  H    5.546459   3.498648   4.197018   3.202810   4.537596
    29  H    6.933526   4.541396   3.428699   4.376550   4.508938
    30  H    6.295524   3.864229   5.175397   5.683901   6.460680
    31  O    6.227494   4.681338   8.008827   7.714190   9.107976
    32  H    7.105616   5.577268   8.766507   8.391960   9.766314
    33  H    6.171336   4.839387   8.363688   8.204493   9.595298
    34  C    7.734102   7.328571   9.690023   8.232620   9.797401
    35  H    8.802634   8.284362  10.431908   8.936675  10.416523
    36  H    7.325558   6.997337   9.055537   7.508258   9.052324
    37  H    7.741227   7.652427  10.308269   8.881976  10.511676
    38  C    7.198372   6.428834   9.010464   7.728436   9.299125
    39  H    6.156023   5.509609   8.401739   7.201709   8.852161
    40  H    7.861131   7.074057   9.859121   8.667670  10.227872
    41  C    7.561689   6.324065   8.316578   7.038779   8.452986
    42  H    8.613823   7.371405   9.091908   7.757698   9.067116
    43  H    7.051885   5.817095   7.466887   6.086969   7.495047
    44  C    7.582794   5.962116   8.020914   7.005913   8.339039
    45  O    6.645471   4.916120   7.346929   6.524052   7.917978
    46  N    8.827075   7.035670   8.767267   7.839046   8.996976
    47  H    9.089751   7.130915   8.820941   8.079235   9.150962
    48  H    9.621373   7.905038   9.447896   8.417478   9.522008
    49  Zn   5.098048   3.207887   6.240740   5.741252   7.196242
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756321   0.000000
    28  H    2.981912   4.029254   0.000000
    29  H    3.747556   2.605250   4.219788   0.000000
    30  H    5.374156   4.856726   4.250217   2.558882   0.000000
    31  O    7.740113   8.048528   5.126021   6.416264   4.111164
    32  H    8.217022   8.610725   5.596750   7.050926   4.769130
    33  H    8.400913   8.574880   5.850145   6.756163   4.332784
    34  C    8.477288   9.892671   5.953471   9.999905   9.017837
    35  H    8.951543  10.435134   6.586226  10.649350   9.717227
    36  H    7.890378   9.367624   5.542067   9.698667   8.967012
    37  H    9.341093  10.703108   6.727005  10.692410   9.577644
    38  C    7.805472   9.073180   5.073999   8.884288   7.689857
    39  H    7.552678   8.705460   4.680469   8.362095   7.087468
    40  H    8.638665   9.831160   5.868344   9.441513   8.016462
    41  C    6.687580   8.013321   4.182522   8.008054   7.064873
    42  H    7.185200   8.596151   4.963766   8.760869   7.925574
    43  H    5.836167   7.254322   3.443567   7.504690   6.865306
    44  C    6.392924   7.485888   3.858543   7.119383   5.944046
    45  O    6.138367   7.007712   3.397035   6.288329   4.853318
    46  N    6.822242   7.862113   4.674715   7.495817   6.360955
    47  H    6.921825   7.767333   4.915327   7.161256   5.904720
    48  H    7.293980   8.449275   5.338854   8.300393   7.314406
    49  Zn   5.867262   6.368764   3.122182   5.191150   3.480262
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977316   0.000000
    33  H    0.976973   1.616220   0.000000
    34  C    6.575328   6.458641   7.277365   0.000000
    35  H    7.278255   7.047880   8.027944   1.097012   0.000000
    36  H    6.961514   6.973207   7.668329   1.097772   1.774957
    37  H    6.849192   6.745935   7.442621   1.095620   1.767909
    38  C    5.104953   4.949647   5.857248   1.542498   2.193571
    39  H    4.487057   4.508996   5.156894   2.176578   3.094785
    40  H    4.980801   4.642281   5.696797   2.172490   2.526756
    41  C    5.146640   4.979296   6.038969   2.552738   2.823024
    42  H    6.054969   5.773527   6.965510   2.730231   2.552700
    43  H    5.512868   5.521432   6.389140   2.818854   3.215879
    44  C    4.075133   3.828940   5.031260   3.917064   4.212581
    45  O    2.905143   2.855190   3.859442   4.533633   5.066125
    46  N    4.701113   4.257793   5.663343   4.844410   4.879426
    47  H    4.438521   3.938629   5.374829   5.782191   5.859592
    48  H    5.670419   5.177977   6.623708   4.828487   4.636577
    49  Zn   2.055434   2.680330   2.765778   5.700286   6.474507
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772383   0.000000
    38  C    2.196809   2.184341   0.000000
    39  H    2.547687   2.509429   1.098682   0.000000
    40  H    3.094799   2.513179   1.099021   1.769390   0.000000
    41  C    2.811401   3.508792   1.553191   2.180919   2.182925
    42  H    3.053260   3.752833   2.180571   3.081659   2.569194
    43  H    2.632951   3.810835   2.179761   2.491214   3.084504
    44  C    4.250165   4.737136   2.565647   2.838389   2.776594
    45  O    4.802600   5.193849   3.068096   2.860700   3.285866
    46  N    5.257327   5.698943   3.609153   4.077712   3.570546
    47  H    6.205020   6.586457   4.458619   4.793309   4.333251
    48  H    5.267446   5.731890   3.827815   4.517284   3.752120
    49  Zn   5.791270   6.161420   4.346005   3.655083   4.668406
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096611   0.000000
    43  H    1.100358   1.761171   0.000000
    44  C    1.514582   2.150382   2.127585   0.000000
    45  O    2.455641   3.335275   2.788318   1.289543   0.000000
    46  N    2.460381   2.535051   3.123138   1.345231   2.274501
    47  H    3.399650   3.550884   3.993904   2.058766   2.509078
    48  H    2.639692   2.269737   3.338438   2.063875   3.199374
    49  Zn   4.095688   5.112467   4.083608   3.230998   1.973108
                   46         47         48         49
    46  N    0.000000
    47  H    1.016015   0.000000
    48  H    1.014106   1.738970   0.000000
    49  Zn   4.175238   4.167108   5.136454   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        4.188206   -3.815794    1.291874
      2          6           0        4.090002   -3.146759   -0.105388
      3          6           0        2.769168   -2.469783   -0.343010
      4          6           0        2.424167   -1.182602   -0.724143
      5          7           0        1.542510   -3.128593   -0.163197
      6          6           0        0.520391   -2.267421   -0.423723
      7          7           0        1.021146   -1.063028   -0.773961
      8          6           0       -3.893864   -2.590711    2.548102
      9          6           0       -4.456035   -1.275325    1.940744
     10          6           0       -3.675013   -0.823502    0.736672
     11          6           0       -2.453344   -0.178459    0.624031
     12          7           0       -4.058717   -1.087422   -0.585951
     13          6           0       -3.096558   -0.632636   -1.442448
     14          7           0       -2.090608   -0.079774   -0.734926
     15          1           0        4.034007   -3.087551    2.096294
     16          1           0        5.181852   -4.256837    1.420529
     17          1           0        3.457059   -4.625991    1.415136
     18          1           0        4.886318   -2.403571   -0.218345
     19          1           0        4.261959   -3.904284   -0.883389
     20          1           0        3.080704   -0.361255   -0.960600
     21          1           0        1.440509   -4.096086    0.123301
     22          1           0       -0.523636   -2.524876   -0.355640
     23          1           0       -3.927498   -3.414712    1.824793
     24          1           0       -2.856997   -2.460555    2.880611
     25          1           0       -4.491842   -2.884138    3.417405
     26          1           0       -4.430229   -0.485912    2.700509
     27          1           0       -5.511616   -1.412939    1.672946
     28          1           0       -1.826153    0.195463    1.417420
     29          1           0       -4.926669   -1.534777   -0.862861
     30          1           0       -3.159461   -0.704269   -2.516677
     31          8           0        0.462092    1.162205   -3.066489
     32          1           0        0.621978    2.111224   -3.236624
     33          1           0        0.761019    0.607812   -3.813326
     34          6           0        3.295857    3.000666    2.574857
     35          1           0        3.303016    4.012826    2.997842
     36          1           0        2.918052    2.315163    3.344566
     37          1           0        4.334848    2.725764    2.361998
     38          6           0        2.442341    2.935830    1.291656
     39          1           0        2.487762    1.924814    0.864004
     40          1           0        2.854095    3.625583    0.541623
     41          6           0        0.963068    3.307655    1.584745
     42          1           0        0.923583    4.269595    2.109785
     43          1           0        0.528823    2.560335    2.265724
     44          6           0        0.097010    3.363493    0.343462
     45          8           0       -0.008236    2.362968   -0.463257
     46          7           0       -0.577496    4.497109    0.079641
     47          1           0       -1.178075    4.565697   -0.736991
     48          1           0       -0.494761    5.312361    0.677078
     49         30           0       -0.184324    0.547126   -1.214832
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1963216      0.1734856      0.1238972
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1931.6847160006 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12437 LenP2D=   47873.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.82D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999906   -0.006117   -0.006117    0.010627 Ang=  -1.57 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08581943     A.U. after   11 cycles
            NFock= 11  Conv=0.50D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12437 LenP2D=   47873.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000203278    0.000422259    0.000066267
      3        6           0.000736024    0.000063531    0.000760283
      4        6          -0.000678348   -0.000888086   -0.000714936
      5        7          -0.000073306   -0.000556053   -0.000425482
      6        6           0.000007811    0.000736292   -0.000258533
      7        7           0.003771368   -0.002401348   -0.000436285
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000091594   -0.000411237    0.000040193
     10        6           0.000250605   -0.001092969   -0.000344898
     11        6          -0.000723569    0.002373926    0.000623399
     12        7          -0.000559655    0.000022560   -0.000145807
     13        6          -0.000010954    0.000213915   -0.001087518
     14        7          -0.003521519   -0.001432079   -0.000548394
     15        1          -0.000079314   -0.000024946    0.000090741
     16        1           0.000106188    0.000104257    0.000075136
     17        1          -0.000161249    0.000254788    0.000045542
     18        1           0.000085212   -0.000164656    0.000155874
     19        1          -0.000057885   -0.000111474   -0.000099093
     20        1          -0.000161699   -0.000145694    0.000170104
     21        1           0.000100661   -0.000098195    0.000136389
     22        1           0.000153148    0.000028378    0.000102358
     23        1           0.000037014    0.000027670    0.000015443
     24        1           0.000006572   -0.000038136    0.000014683
     25        1          -0.000019072    0.000014963    0.000004068
     26        1           0.000051860    0.000026881    0.000018792
     27        1          -0.000017399   -0.000012014    0.000015405
     28        1           0.000010860   -0.000012271    0.000069254
     29        1           0.000000805   -0.000120056   -0.000078794
     30        1           0.000022650    0.000084849    0.000004548
     31        8          -0.000161187    0.000484911   -0.000076285
     32        1           0.000991866    0.000213840   -0.000350289
     33        1           0.000454535    0.000041683    0.000148832
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000004255    0.000097653   -0.000001331
     36        1           0.000033580    0.000001706    0.000030748
     37        1          -0.000043785   -0.000021360   -0.000058179
     38        6          -0.000996126    0.000020885   -0.000248749
     39        1           0.000206671    0.000071513   -0.000305579
     40        1           0.000123021   -0.000015899    0.000140423
     41        6           0.001543316   -0.000614276    0.000682068
     42        1          -0.000081680   -0.000013931   -0.000315651
     43        1          -0.000608237    0.000127046   -0.000374187
     44        6           0.000166001    0.000070387    0.000354602
     45        8          -0.000503136    0.000196054    0.000358080
     46        7          -0.001014816   -0.000053390   -0.000771997
     47        1           0.000054371   -0.000068903    0.000218081
     48        1           0.000283080    0.000151809    0.000233145
     49       30           0.000111927    0.002810507    0.002561012
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003771368 RMS     0.000704064

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004712465 RMS     0.000518233
 Search for a local minimum.
 Step number   9 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9
 DE= -7.76D-04 DEPred=-8.17D-04 R= 9.50D-01
 TightC=F SS=  1.41D+00  RLast= 3.74D-01 DXNew= 3.3863D+00 1.1234D+00
 Trust test= 9.50D-01 RLast= 3.74D-01 DXMaxT set to 2.01D+00
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00147   0.00223   0.00230   0.00232   0.00233
     Eigenvalues ---    0.00539   0.00613   0.00802   0.01019   0.01299
     Eigenvalues ---    0.01376   0.01491   0.01756   0.01868   0.01878
     Eigenvalues ---    0.01908   0.01947   0.02066   0.02092   0.02142
     Eigenvalues ---    0.02163   0.02265   0.02294   0.02333   0.02416
     Eigenvalues ---    0.02627   0.02955   0.03439   0.03587   0.03714
     Eigenvalues ---    0.03981   0.04036   0.04388   0.04780   0.05214
     Eigenvalues ---    0.05276   0.05322   0.05350   0.05359   0.05374
     Eigenvalues ---    0.05459   0.05518   0.05561   0.05568   0.06149
     Eigenvalues ---    0.07444   0.07988   0.09232   0.09347   0.09452
     Eigenvalues ---    0.09541   0.10663   0.11939   0.12347   0.12666
     Eigenvalues ---    0.12892   0.13029   0.13345   0.15319   0.15896
     Eigenvalues ---    0.15992   0.15997   0.15998   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16005   0.16022   0.16024   0.16081   0.18578
     Eigenvalues ---    0.21265   0.21918   0.22185   0.22420   0.22762
     Eigenvalues ---    0.23021   0.23532   0.24249   0.24612   0.24843
     Eigenvalues ---    0.25045   0.25898   0.27239   0.27348   0.27740
     Eigenvalues ---    0.28336   0.30301   0.31861   0.32020   0.33441
     Eigenvalues ---    0.33554   0.33831   0.33856   0.33862   0.33929
     Eigenvalues ---    0.33944   0.33952   0.33966   0.34047   0.34074
     Eigenvalues ---    0.34122   0.34161   0.34172   0.34180   0.34192
     Eigenvalues ---    0.34221   0.36183   0.36269   0.36337   0.36409
     Eigenvalues ---    0.39501   0.40221   0.42695   0.43071   0.44926
     Eigenvalues ---    0.45093   0.45127   0.45170   0.45368   0.45594
     Eigenvalues ---    0.50263   0.50740   0.51351   0.51746   0.53418
     Eigenvalues ---    0.53687   0.56180   0.703691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:     9    8    7    6    5
 RFO step:  Lambda=-3.18146100D-04.
 DidBck=F Rises=F  En-DIIS coefs:    1.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.18076131 RMS(Int)=  0.01747949
 Iteration  2 RMS(Cart)=  0.04165588 RMS(Int)=  0.00109801
 Iteration  3 RMS(Cart)=  0.00121303 RMS(Int)=  0.00079213
 New curvilinear step failed, DQL= 7.94D-05 SP=-2.44D-03.
 ITry= 1 IFail=1 DXMaxC= 1.03D+00 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17070480 RMS(Int)=  0.01246285
 Iteration  2 RMS(Cart)=  0.02994145 RMS(Int)=  0.00075080
 Iteration  3 RMS(Cart)=  0.00057653 RMS(Int)=  0.00063960
 Iteration  4 RMS(Cart)=  0.00000012 RMS(Int)=  0.00063960
 ITry= 2 IFail=0 DXMaxC= 9.29D-01 DCOld= 1.00D+10 DXMaxT= 2.01D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00005   0.00000   0.00000   0.00000  -7.67619
    Y1        6.25071   0.00023   0.00000   0.00000   0.00000   6.25071
    Z1        3.45363   0.00059   0.00000   0.00000   0.00000   3.45363
    X8        7.77061   0.00022   0.00000   0.00000   0.00000   7.77061
    Y8        4.32172   0.00015   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00004   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00045   0.00000   0.00000   0.00000  -5.43850
   Y34       -6.71217  -0.00001   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72043  -0.00014   0.00000   0.00000   0.00000   4.72043
    R1        2.93340  -0.00032   0.00000  -0.00556  -0.00541   2.92799
    R2        2.07113   0.00006   0.00000   0.00065  -0.00005   2.07108
    R3        2.06871  -0.00004   0.00000  -0.00074   0.00013   2.06885
    R4        2.07542   0.00009   0.00000   0.00144   0.00140   2.07682
    R5        2.84048   0.00027   0.00000   0.00181   0.00081   2.84130
    R6        2.06941   0.00004   0.00000   0.00066   0.00059   2.07000
    R7        2.07758  -0.00001   0.00000   0.00040   0.00036   2.07794
    R8        2.61925   0.00018   0.00000   0.00142   0.00097   2.62022
    R9        2.65307  -0.00008   0.00000  -0.00333  -0.00322   2.64984
   R10        2.66260   0.00032   0.00000  -0.00116  -0.00129   2.66131
   R11        2.03667   0.00016   0.00000   0.00085   0.00077   2.03744
   R12        2.57323  -0.00038   0.00000  -0.00105  -0.00143   2.57180
   R13        1.91649  -0.00003   0.00000  -0.00048  -0.00043   1.91606
   R14        2.55217   0.00018   0.00000   0.00247   0.00213   2.55430
   R15        2.03610   0.00016   0.00000   0.00097   0.00088   2.03697
   R16        3.89124  -0.00466   0.00000  -0.07438  -0.06775   3.82349
   R17        2.93678  -0.00005   0.00000   0.00029   0.00090   2.93769
   R18        2.07292   0.00001   0.00000   0.00016  -0.00009   2.07283
   R19        2.07233   0.00001   0.00000  -0.00022  -0.00048   2.07185
   R20        2.06954   0.00000   0.00000   0.00017   0.00034   2.06988
   R21        2.84335  -0.00013   0.00000  -0.00015  -0.00029   2.84306
   R22        2.07102  -0.00001   0.00000  -0.00001  -0.00001   2.07102
   R23        2.07432  -0.00002   0.00000  -0.00023  -0.00021   2.07411
   R24        2.61933  -0.00075   0.00000  -0.00217  -0.00220   2.61713
   R25        2.64981   0.00034   0.00000   0.00061   0.00063   2.65043
   R26        2.66450  -0.00017   0.00000   0.00002  -0.00019   2.66431
   R27        2.03762   0.00005   0.00000   0.00041   0.00036   2.03799
   R28        2.58151  -0.00028   0.00000  -0.00122  -0.00102   2.58050
   R29        1.91800  -0.00004   0.00000  -0.00013  -0.00012   1.91788
   R30        2.54810   0.00025   0.00000   0.00034   0.00029   2.54839
   R31        2.03798   0.00001   0.00000  -0.00003  -0.00003   2.03795
   R32        3.89908  -0.00471   0.00000  -0.07522  -0.06796   3.83112
   R33        1.84686  -0.00026   0.00000  -0.00037  -0.00033   1.84653
   R34        1.84621  -0.00024   0.00000  -0.00066  -0.00059   1.84562
   R35        3.88421  -0.00038   0.00000  -0.01560  -0.01403   3.87018
   R36        2.07305  -0.00009   0.00000  -0.00087  -0.00039   2.07266
   R37        2.07449   0.00004   0.00000  -0.00011  -0.00016   2.07432
   R38        2.07042   0.00004   0.00000   0.00075   0.00032   2.07074
   R39        2.91490  -0.00014   0.00000  -0.00075  -0.00050   2.91440
   R40        2.07621   0.00014   0.00000   0.00086   0.00080   2.07700
   R41        2.07685  -0.00014   0.00000  -0.00114  -0.00101   2.07584
   R42        2.93511   0.00029   0.00000   0.01251   0.01165   2.94675
   R43        2.07229  -0.00012   0.00000  -0.00140  -0.00125   2.07105
   R44        2.07938  -0.00041   0.00000  -0.00517  -0.00463   2.07474
   R45        2.86214  -0.00057   0.00000  -0.00540  -0.00476   2.85738
   R46        2.43688   0.00004   0.00000   0.00200   0.00141   2.43829
   R47        2.54212  -0.00028   0.00000  -0.00343  -0.00308   2.53904
   R48        3.72863   0.00008   0.00000   0.00382   0.00319   3.73182
   R49        1.91999  -0.00015   0.00000  -0.00096  -0.00086   1.91913
   R50        1.91638  -0.00001   0.00000   0.00002   0.00001   1.91640
    A1        1.94484   0.00008   0.00000   0.00480   0.00478   1.94962
    A2        1.91437   0.00010   0.00000  -0.00093  -0.00113   1.91324
    A3        1.95720   0.00012   0.00000   0.00504   0.00458   1.96178
    A4        1.88509  -0.00009   0.00000  -0.00235  -0.00221   1.88288
    A5        1.89034   0.00000   0.00000   0.00459   0.00445   1.89479
    A6        1.86906  -0.00022   0.00000  -0.01202  -0.01140   1.85767
    A7        1.97360   0.00049   0.00000   0.00559   0.00313   1.97674
    A8        1.91702  -0.00004   0.00000  -0.00079  -0.00042   1.91660
    A9        1.90722  -0.00019   0.00000   0.00027   0.00113   1.90835
   A10        1.89339  -0.00027   0.00000  -0.00630  -0.00516   1.88823
   A11        1.91335  -0.00012   0.00000   0.00118   0.00155   1.91491
   A12        1.85551   0.00009   0.00000  -0.00032  -0.00050   1.85501
   A13        2.31917  -0.00038   0.00000  -0.00729  -0.00635   2.31282
   A14        2.13670   0.00020   0.00000   0.00658   0.00515   2.14185
   A15        1.82712   0.00019   0.00000   0.00124   0.00139   1.82851
   A16        1.91388  -0.00056   0.00000  -0.00219  -0.00234   1.91153
   A17        2.23500   0.00018   0.00000  -0.00092  -0.00083   2.23417
   A18        2.13431   0.00038   0.00000   0.00318   0.00285   2.13716
   A19        1.91194   0.00030   0.00000   0.00153   0.00119   1.91313
   A20        2.17940  -0.00006   0.00000  -0.00168  -0.00158   2.17781
   A21        2.19183  -0.00024   0.00000  -0.00004  -0.00011   2.19172
   A22        1.91271  -0.00035   0.00000  -0.00226  -0.00202   1.91069
   A23        2.17017   0.00015   0.00000   0.00011   0.00003   2.17020
   A24        2.20031   0.00020   0.00000   0.00214   0.00187   2.20218
   A25        1.85913   0.00042   0.00000   0.00168   0.00162   1.86075
   A26        2.28746  -0.00098   0.00000   0.01614   0.01438   2.30183
   A27        2.13624   0.00057   0.00000  -0.01634  -0.01589   2.12035
   A28        1.94659   0.00003   0.00000   0.00074   0.00059   1.94719
   A29        1.93914  -0.00005   0.00000  -0.00076  -0.00074   1.93840
   A30        1.91716   0.00003   0.00000   0.00002  -0.00028   1.91688
   A31        1.89450   0.00003   0.00000   0.00124   0.00146   1.89596
   A32        1.88115  -0.00003   0.00000  -0.00051  -0.00043   1.88072
   A33        1.88324  -0.00001   0.00000  -0.00076  -0.00062   1.88262
   A34        1.95967  -0.00033   0.00000  -0.00204  -0.00258   1.95708
   A35        1.90734  -0.00002   0.00000  -0.00014   0.00008   1.90742
   A36        1.91463   0.00019   0.00000   0.00144   0.00155   1.91618
   A37        1.90313   0.00014   0.00000   0.00114   0.00122   1.90435
   A38        1.91940   0.00010   0.00000   0.00017   0.00035   1.91975
   A39        1.85676  -0.00006   0.00000  -0.00049  -0.00052   1.85623
   A40        2.29465  -0.00067   0.00000  -0.00164  -0.00176   2.29289
   A41        2.16067   0.00052   0.00000   0.00057   0.00079   2.16146
   A42        1.82566   0.00015   0.00000   0.00041   0.00034   1.82601
   A43        1.91520  -0.00018   0.00000  -0.00020  -0.00049   1.91471
   A44        2.23224   0.00005   0.00000   0.00014  -0.00002   2.23222
   A45        2.13561   0.00015   0.00000   0.00069   0.00048   2.13609
   A46        1.91346   0.00014   0.00000   0.00084   0.00060   1.91406
   A47        2.18255   0.00000   0.00000  -0.00005  -0.00001   2.18254
   A48        2.18705  -0.00015   0.00000  -0.00101  -0.00086   2.18619
   A49        1.91024  -0.00053   0.00000  -0.00133  -0.00144   1.90880
   A50        2.16678   0.00020   0.00000   0.00088   0.00088   2.16766
   A51        2.20608   0.00033   0.00000   0.00026   0.00030   2.20639
   A52        1.85991   0.00045   0.00000   0.00128   0.00122   1.86113
   A53        2.07501   0.00038   0.00000   0.00879   0.00728   2.08229
   A54        2.33476  -0.00083   0.00000  -0.01056  -0.00902   2.32575
   A55        1.94754   0.00012   0.00000   0.00265   0.00230   1.94984
   A56        2.09307   0.00021   0.00000  -0.00288  -0.00268   2.09039
   A57        2.23327  -0.00025   0.00000  -0.00325  -0.00301   2.23026
   A58        1.88393  -0.00002   0.00000  -0.00048  -0.00061   1.88332
   A59        1.87573   0.00000   0.00000   0.00029   0.00027   1.87600
   A60        1.94245   0.00004   0.00000   0.00063   0.00031   1.94276
   A61        1.88169   0.00005   0.00000   0.00126   0.00144   1.88312
   A62        1.94616   0.00000   0.00000   0.00041   0.00036   1.94652
   A63        1.93111  -0.00006   0.00000  -0.00206  -0.00171   1.92940
   A64        1.91730   0.00028   0.00000   0.00542   0.00440   1.92171
   A65        1.91139   0.00028   0.00000   0.00234   0.00201   1.91340
   A66        1.93902  -0.00059   0.00000  -0.00073   0.00019   1.93921
   A67        1.87172  -0.00010   0.00000   0.00016   0.00024   1.87196
   A68        1.91040   0.00003   0.00000  -0.00572  -0.00536   1.90504
   A69        1.91278   0.00011   0.00000  -0.00145  -0.00152   1.91126
   A70        1.91201   0.00002   0.00000  -0.00100  -0.00051   1.91150
   A71        1.90716  -0.00027   0.00000  -0.00447  -0.00394   1.90322
   A72        1.98098  -0.00020   0.00000  -0.02174  -0.02046   1.96052
   A73        1.86005   0.00022   0.00000   0.01472   0.01309   1.87315
   A74        1.91714   0.00014   0.00000   0.00708   0.00665   1.92379
   A75        1.88239   0.00012   0.00000   0.00776   0.00700   1.88939
   A76        2.13030   0.00004   0.00000  -0.00438  -0.00556   2.12474
   A77        2.06975  -0.00015   0.00000   0.00308   0.00331   2.07306
   A78        2.08313   0.00011   0.00000   0.00124   0.00203   2.08517
   A79        2.10703   0.00018   0.00000   0.00394   0.00338   2.11042
   A80        2.11883  -0.00013   0.00000  -0.00277  -0.00266   2.11616
   A81        2.05723  -0.00004   0.00000  -0.00067  -0.00077   2.05646
   A82        1.82708  -0.00027   0.00000   0.02310   0.02159   1.84867
   A83        1.81601   0.00087   0.00000   0.08422   0.07853   1.89454
   A84        2.19669  -0.00017   0.00000  -0.06967  -0.06564   2.13106
   A85        2.20311  -0.00174   0.00000  -0.16067  -0.14462   2.05849
   A86        1.84780   0.00068   0.00000   0.05558   0.05275   1.90055
   A87        1.61049   0.00038   0.00000   0.02964   0.02922   1.63972
   A88        2.94347  -0.00012   0.00000  -0.00403  -0.00483   2.93864
   A89        3.36241  -0.00064   0.00000   0.03150   0.03069   3.39310
    D1       -1.01739   0.00000   0.00000   0.03687   0.03302  -0.98436
    D2        1.10034  -0.00004   0.00000   0.03203   0.02824   1.12857
    D3        3.12952  -0.00006   0.00000   0.03134   0.02804  -3.12562
    D4       -3.10389   0.00000   0.00000   0.03737   0.03349  -3.07040
    D5       -0.98616  -0.00003   0.00000   0.03253   0.02871  -0.95746
    D6        1.04302  -0.00005   0.00000   0.03184   0.02851   1.07153
    D7        1.10499   0.00014   0.00000   0.04984   0.04560   1.15059
    D8       -3.06047   0.00011   0.00000   0.04500   0.04082  -3.01966
    D9       -1.03129   0.00009   0.00000   0.04431   0.04062  -0.99067
   D10        2.20009   0.00033   0.00000   0.23791   0.21351   2.41360
   D11       -0.91677   0.00015   0.00000   0.20420   0.18345  -0.73332
   D12        0.06908   0.00025   0.00000   0.23971   0.21565   0.28473
   D13       -3.04778   0.00007   0.00000   0.20601   0.18559  -2.86219
   D14       -1.95024   0.00035   0.00000   0.24297   0.21828  -1.73196
   D15        1.21609   0.00017   0.00000   0.20926   0.18822   1.40430
   D16       -3.11965  -0.00022   0.00000  -0.01089  -0.00892  -3.12856
   D17        0.02474  -0.00014   0.00000  -0.04359  -0.03897  -0.01423
   D18        0.00036  -0.00006   0.00000   0.01860   0.01730   0.01766
   D19       -3.13844   0.00002   0.00000  -0.01410  -0.01275   3.13199
   D20        3.12056   0.00014   0.00000   0.01234   0.01066   3.13121
   D21       -0.01418   0.00018   0.00000   0.04140   0.03715   0.02297
   D22       -0.00230   0.00001   0.00000  -0.01306  -0.01214  -0.01444
   D23       -3.13703   0.00005   0.00000   0.01601   0.01436  -3.12268
   D24        0.00169   0.00009   0.00000  -0.01758  -0.01637  -0.01468
   D25        3.11438   0.00026   0.00000   0.04174   0.03701  -3.13179
   D26        3.14068   0.00002   0.00000   0.01287   0.01169  -3.13082
   D27       -0.02982   0.00019   0.00000   0.07219   0.06507   0.03525
   D28        0.00348   0.00005   0.00000   0.00251   0.00230   0.00579
   D29       -3.13804   0.00000   0.00000   0.01902   0.01764  -3.12039
   D30        3.13816   0.00000   0.00000  -0.02682  -0.02446   3.11370
   D31       -0.00336  -0.00004   0.00000  -0.01031  -0.00912  -0.01248
   D32       -0.00314  -0.00008   0.00000   0.00905   0.00846   0.00533
   D33       -3.11892  -0.00020   0.00000  -0.04455  -0.03871   3.12555
   D34        3.13838  -0.00004   0.00000  -0.00781  -0.00723   3.13115
   D35        0.02259  -0.00016   0.00000  -0.06141  -0.05440  -0.03181
   D36       -2.97657  -0.00062   0.00000  -0.03579  -0.03149  -3.00806
   D37        0.96687   0.00110   0.00000   0.09139   0.08178   1.04865
   D38       -0.83741  -0.00003   0.00000   0.01498   0.01451  -0.82290
   D39        0.13220  -0.00043   0.00000   0.03193   0.02883   0.16104
   D40       -2.20754   0.00128   0.00000   0.15911   0.14210  -2.06544
   D41        2.27136   0.00016   0.00000   0.08270   0.07484   2.34620
   D42       -1.05396  -0.00005   0.00000  -0.00397  -0.00377  -1.05773
   D43        3.11524   0.00002   0.00000  -0.00398  -0.00368   3.11156
   D44        1.08585  -0.00001   0.00000  -0.00413  -0.00398   1.08187
   D45        1.06229  -0.00002   0.00000  -0.00241  -0.00201   1.06028
   D46       -1.05170   0.00004   0.00000  -0.00242  -0.00192  -1.05362
   D47       -3.08109   0.00001   0.00000  -0.00256  -0.00222  -3.08331
   D48       -3.13849  -0.00004   0.00000  -0.00382  -0.00343   3.14127
   D49        1.03071   0.00002   0.00000  -0.00383  -0.00334   1.02737
   D50       -0.99868  -0.00001   0.00000  -0.00397  -0.00364  -1.00232
   D51       -1.36117   0.00024   0.00000   0.01834   0.01664  -1.34453
   D52        1.69781   0.00012   0.00000   0.00619   0.00550   1.70331
   D53        0.75523   0.00009   0.00000   0.01762   0.01590   0.77113
   D54       -2.46897  -0.00003   0.00000   0.00547   0.00476  -2.46421
   D55        2.78490   0.00015   0.00000   0.01779   0.01618   2.80108
   D56       -0.43930   0.00003   0.00000   0.00563   0.00504  -0.43426
   D57        3.04875   0.00066   0.00000   0.02691   0.02366   3.07241
   D58       -0.07540  -0.00009   0.00000  -0.01435  -0.01295  -0.08835
   D59       -0.02192   0.00074   0.00000   0.03732   0.03318   0.01125
   D60        3.13711  -0.00001   0.00000  -0.00394  -0.00343   3.13368
   D61       -3.06493  -0.00028   0.00000  -0.01415  -0.01228  -3.07721
   D62        0.09265  -0.00001   0.00000   0.00044   0.00058   0.09323
   D63        0.01273  -0.00041   0.00000  -0.02365  -0.02101  -0.00828
   D64       -3.11288  -0.00014   0.00000  -0.00905  -0.00815  -3.12103
   D65        0.02339  -0.00080   0.00000  -0.03780  -0.03366  -0.01028
   D66       -2.96610  -0.00070   0.00000  -0.03384  -0.02979  -2.99588
   D67       -3.13450  -0.00010   0.00000   0.00073   0.00054  -3.13396
   D68        0.15920   0.00000   0.00000   0.00470   0.00442   0.16362
   D69        0.00150  -0.00007   0.00000   0.00081   0.00067   0.00216
   D70       -3.12751   0.00028   0.00000   0.01634   0.01439  -3.11312
   D71        3.12705  -0.00034   0.00000  -0.01382  -0.01222   3.11483
   D72       -0.00195   0.00001   0.00000   0.00171   0.00151  -0.00045
   D73       -0.01496   0.00053   0.00000   0.02222   0.01981   0.00485
   D74        2.94186   0.00059   0.00000   0.02019   0.01749   2.95935
   D75        3.11369   0.00016   0.00000   0.00626   0.00571   3.11940
   D76       -0.21267   0.00022   0.00000   0.00422   0.00339  -0.20929
   D77        1.29217  -0.00015   0.00000  -0.13209  -0.12029   1.17189
   D78       -2.89304  -0.00043   0.00000  -0.10507  -0.09385  -2.98689
   D79       -1.05979  -0.00021   0.00000  -0.09807  -0.08921  -1.14900
   D80       -1.64691  -0.00021   0.00000  -0.12894  -0.11697  -1.76388
   D81        0.45106  -0.00049   0.00000  -0.10192  -0.09053   0.36054
   D82        2.28431  -0.00027   0.00000  -0.09492  -0.08589   2.19843
   D83       -2.33160  -0.00086   0.00000  -0.16045  -0.14612  -2.47771
   D84        1.84877  -0.00009   0.00000  -0.16165  -0.14407   1.70470
   D85       -0.09930  -0.00069   0.00000  -0.20332  -0.18272  -0.28201
   D86        0.65091  -0.00014   0.00000  -0.18977  -0.17250   0.47841
   D87       -1.45191   0.00063   0.00000  -0.19097  -0.17045  -1.62236
   D88        2.88321   0.00003   0.00000  -0.23263  -0.20910   2.67411
   D89        3.09783   0.00013   0.00000   0.00537   0.00490   3.10273
   D90        1.04645  -0.00008   0.00000   0.00061   0.00080   1.04724
   D91       -1.06897  -0.00003   0.00000   0.00133   0.00123  -1.06774
   D92       -1.08061   0.00013   0.00000   0.00548   0.00458  -1.07603
   D93       -3.13199  -0.00009   0.00000   0.00071   0.00048  -3.13151
   D94        1.03578  -0.00004   0.00000   0.00144   0.00092   1.03670
   D95        1.01359   0.00014   0.00000   0.00595   0.00548   1.01907
   D96       -1.03780  -0.00007   0.00000   0.00118   0.00138  -1.03642
   D97        3.12997  -0.00002   0.00000   0.00191   0.00182   3.13179
   D98        0.91559   0.00019   0.00000   0.07387   0.06673   0.98232
   D99       -1.11618   0.00006   0.00000   0.05928   0.05352  -1.06266
   D100       3.06544   0.00024   0.00000   0.06692   0.06065   3.12610
   D101       3.03602   0.00018   0.00000   0.07636   0.06879   3.10481
   D102       1.00425   0.00005   0.00000   0.06177   0.05558   1.05982
   D103      -1.09732   0.00023   0.00000   0.06942   0.06271  -1.03460
   D104      -1.19900   0.00014   0.00000   0.07237   0.06509  -1.13391
   D105       3.05241   0.00001   0.00000   0.05778   0.05188   3.10429
   D106       0.95084   0.00019   0.00000   0.06543   0.05902   1.00987
   D107       0.97257   0.00000   0.00000   0.27394   0.24690   1.21947
   D108      -2.16596   0.00005   0.00000   0.29732   0.26665  -1.89931
   D109       3.11960  -0.00002   0.00000   0.26247   0.23670  -2.92688
   D110      -0.01893   0.00003   0.00000   0.28586   0.25645   0.23753
   D111      -1.14294   0.00038   0.00000   0.28805   0.25997  -0.88297
   D112       2.00172   0.00044   0.00000   0.31143   0.27972   2.28144
   D113      -0.21008   0.00011   0.00000  -0.17220  -0.15274  -0.36282
   D114       1.83375   0.00025   0.00000  -0.13858  -0.12469   1.70906
   D115      -2.17132  -0.00130   0.00000  -0.27464  -0.24478  -2.41610
   D116       3.06384   0.00026   0.00000  -0.21955  -0.19796   2.86588
   D117      -1.17551   0.00041   0.00000  -0.18594  -0.16992  -1.34543
   D118       1.10260  -0.00115   0.00000  -0.32199  -0.29001   0.81260
   D119      -3.12655   0.00009   0.00000  -0.01493  -0.01285  -3.13940
   D120       0.03065  -0.00035   0.00000  -0.05326  -0.04735  -0.01670
   D121       0.01802   0.00014   0.00000   0.00783   0.00646   0.02448
   D122      -3.10796  -0.00030   0.00000  -0.03051  -0.02805  -3.13601
         Item               Value     Threshold  Converged?
 Maximum Force            0.004721     0.000450     NO 
 RMS     Force            0.000524     0.000300     NO 
 Maximum Displacement     0.929014     0.001800     NO 
 RMS     Displacement     0.184789     0.001200     NO 
 Predicted change in Energy=-1.639761D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062067    3.307733    1.827585
      2          6           0       -4.048835    2.568827    0.465762
      3          6           0       -2.704869    1.992583    0.115967
      4          6           0       -2.320554    0.783067   -0.442535
      5          7           0       -1.504618    2.686233    0.326945
      6          6           0       -0.455665    1.915602   -0.070520
      7          7           0       -0.916745    0.736946   -0.545076
      8          6           0        4.112029    2.286953    2.563083
      9          6           0        4.658970    1.014549    1.857048
     10          6           0        3.834688    0.633273    0.657608
     11          6           0        2.605042    0.004530    0.554335
     12          7           0        4.169458    0.975022   -0.660831
     13          6           0        3.184247    0.556071   -1.508496
     14          7           0        2.209773   -0.047427   -0.798015
     15          1           0       -3.727896    2.658034    2.644508
     16          1           0       -5.080233    3.638729    2.056356
     17          1           0       -3.435779    4.210796    1.820212
     18          1           0       -4.778119    1.751608    0.479648
     19          1           0       -4.374076    3.258899   -0.326156
     20          1           0       -2.949965   -0.038580   -0.744491
     21          1           0       -1.434973    3.608618    0.742185
     22          1           0        0.578378    2.210759    0.003954
     23          1           0        4.118022    3.154528    1.891924
     24          1           0        3.088246    2.129000    2.922194
     25          1           0        4.738001    2.529759    3.428509
     26          1           0        4.665205    0.180498    2.567958
     27          1           0        5.703176    1.174636    1.559275
     28          1           0        2.007188   -0.415645    1.347489
     29          1           0        5.026931    1.438924   -0.942896
     30          1           0        3.214706    0.676302   -2.579776
     31          8           0       -0.102093   -1.002217   -3.235083
     32          1           0       -0.061365   -1.908214   -3.598836
     33          1           0       -0.497996   -0.375096   -3.870571
     34          6           0       -2.877933   -3.551925    2.497945
     35          1           0       -2.731041   -4.527882    2.976388
     36          1           0       -2.488239   -2.781613    3.175936
     37          1           0       -3.957504   -3.394889    2.394899
     38          6           0       -2.188533   -3.493948    1.119596
     39          1           0       -2.381295   -2.523342    0.641270
     40          1           0       -2.608134   -4.269243    0.464213
     41          6           0       -0.648841   -3.701903    1.252597
     42          1           0       -0.450255   -4.651233    1.762935
     43          1           0       -0.231838   -2.901308    1.877540
     44          6           0        0.052746   -3.671546   -0.086503
     45          8           0        0.166179   -2.582301   -0.768795
     46          7           0        0.545774   -4.817904   -0.584548
     47          1           0        1.024533   -4.834537   -1.480023
     48          1           0        0.467225   -5.690294   -0.073477
     49         30           0        0.339590   -0.677898   -1.261740
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549426   0.000000
     3  C    2.549754   1.503549   0.000000
     4  C    3.815789   2.645920   1.386560   0.000000
     5  N    3.029642   2.550705   1.402236   2.209048   0.000000
     6  C    4.306620   3.691230   2.258235   2.213333   1.360939
     7  N    4.704415   3.766639   2.282759   1.408305   2.214890
     8  C    8.270356   8.430772   7.248802   7.257654   6.058585
     9  C    9.017542   8.954180   7.629813   7.352240   6.567006
    10  C    8.419046   8.119921   6.701262   6.254580   5.729937
    11  C    7.548686   7.131447   5.686798   5.085407   4.912488
    12  N    8.910206   8.446879   6.992512   6.496520   6.008251
    13  C    8.438610   7.763140   6.275677   5.611652   5.467347
    14  N    7.582008   6.900151   5.399140   4.619519   4.747118
    15  H    1.095967   2.204064   2.807656   3.876331   3.211676
    16  H    1.094786   2.176801   3.480986   4.692023   4.084499
    17  H    1.099006   2.215048   2.891219   4.255945   2.878110
    18  H    2.179722   1.095397   2.118655   2.797877   3.407735
    19  H    2.176771   1.099597   2.141327   3.218732   2.998045
    20  H    4.364648   3.077466   2.219478   1.078165   3.265212
    21  H    2.858365   2.826633   2.148570   3.189287   1.013937
    22  H    5.105165   4.663966   3.292394   3.262126   2.160850
    23  H    8.181777   8.311110   7.145347   7.247675   5.855129
    24  H    7.329022   7.560783   6.438455   6.510611   5.304736
    25  H    8.978273   9.272965   8.164423   8.237664   6.972407
    26  H    9.300163   9.276736   7.975832   7.630661   7.026205
    27  H    9.999103   9.911673   8.570146   8.278938   7.466984
    28  H    7.136518   6.808813   5.433203   4.834300   4.795408
    29  H    9.683899   9.253676   7.823583   7.393649   6.769742
    30  H    8.905093   8.100369   6.636339   5.934501   5.895835
    31  O    7.738712   6.482698   5.193535   3.988375   5.315993
    32  H    8.523953   7.243257   6.000341   4.723259   6.213186
    33  H    7.663864   6.330791   5.135043   4.051480   5.291896
    34  C    6.993315   6.554722   6.036998   5.267756   6.746395
    35  H    8.030457   7.642192   7.120335   6.329591   7.782488
    36  H    6.432349   6.197395   5.674794   5.082164   6.243524
    37  H    6.727401   6.268638   5.982264   5.309045   6.875546
    38  C    7.090432   6.375379   5.601419   4.555276   6.268227
    39  H    6.183346   5.361126   4.557875   3.480038   5.292167
    40  H    7.834748   6.988192   6.272249   5.141083   7.043809
    41  C    7.817654   7.176428   6.160061   5.077702   6.511334
    42  H    8.740395   8.170784   7.206670   6.155789   7.550640
    43  H    7.295570   6.817988   5.759271   4.829090   5.936744
    44  C    8.325007   7.488004   6.302998   5.059930   6.558786
    45  O    7.701412   6.769386   5.473142   4.197141   5.634684
    46  N    9.647619   8.762270   7.578927   6.293400   7.832432
    47  H   10.154326   9.183406   7.941360   6.619930   8.137796
    48  H   10.251488   9.428608   8.314124   7.057784   8.614795
    49  Zn   6.693561   5.725710   4.277648   3.143546   4.152397
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351676   0.000000
     8  C    5.285602   6.111607   0.000000
     9  C    5.539576   6.077489   1.554556   0.000000
    10  C    4.536702   4.902379   2.538191   1.504483   0.000000
    11  C    3.662043   3.761399   3.393455   2.633595   1.384924
    12  N    4.756566   5.093088   3.481104   2.565326   1.402549
    13  C    4.143072   4.216518   4.520452   3.702958   2.262971
    14  N    3.389290   3.233316   4.512748   3.765066   2.285288
    15  H    4.316258   4.665469   7.849124   8.582579   8.077135
    16  H    5.373956   5.702844   9.304931  10.088515   9.511314
    17  H    4.209972   4.899771   7.824476   8.703006   8.185964
    18  H    4.360412   4.121870   9.146695   9.565519   8.686933
    19  H    4.150150   4.285010   9.017003   9.560304   8.674417
    20  H    3.239537   2.185221   8.137561   8.110054   6.960516
    21  H    2.117980   3.189373   5.985958   6.716268   6.052203
    22  H    1.077919   2.170013   4.363672   4.638546   3.676858
    23  H    5.128814   6.093649   1.096894   2.207567   2.821443
    24  H    4.643402   5.477201   1.096376   2.200844   2.814734
    25  H    6.292420   7.140008   1.095334   2.184399   3.477144
    26  H    6.016266   6.415511   2.177885   1.095934   2.131713
    27  H    6.413781   6.960117   2.185550   1.097571   2.144137
    28  H    3.675746   3.668740   3.634840   3.055659   2.217188
    29  H    5.571994   5.998193   3.721302   2.855726   2.152238
    30  H    4.615609   4.605711   5.463368   4.678217   3.296496
    31  O    4.318928   3.305220   7.886457   7.257057   5.772878
    32  H    5.217859   4.129648   8.543178   7.784008   6.305212
    33  H    4.437282   3.531416   8.350493   7.831413   6.347705
    34  C    6.508321   5.612544   9.108035   8.835629   8.121700
    35  H    7.481943   6.588687   9.666458   9.305038   8.667356
    36  H    6.060912   5.356844   8.344428   8.199567   7.614646
    37  H    6.822205   5.912844   9.870612   9.694125   8.942177
    38  C    5.803657   4.721126   8.671768   8.231566   7.316186
    39  H    4.890697   3.765873   8.306356   7.972460   6.971580
    40  H    6.570492   5.379720   9.620268   9.092263   8.098273
    41  C    5.774454   4.796538   7.762065   7.126229   6.264965
    42  H    6.817985   5.880221   8.342248   7.629818   6.892641
    43  H    5.200736   4.424371   6.801265   6.265330   5.524322
    44  C    5.610254   4.537069   7.681263   6.852312   5.778257
    45  O    4.594062   3.498596   7.097942   6.325943   5.082568
    46  N    6.826947   5.744290   8.550131   7.543028   6.486542
    47  H    7.052805   5.973618   8.751855   7.652254   6.508716
    48  H    7.661682   6.591448   9.158194   8.139568   7.201513
    49  Zn   2.962714   2.023306   6.136034   5.590014   4.197473
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205875   0.000000
    13  C    2.212453   1.365540   0.000000
    14  N    1.409890   2.214631   1.348552   0.000000
    15  H    7.177465   8.725022   8.333271   7.377425   0.000000
    16  H    8.632897  10.001761   9.513809   8.653286   1.771017
    17  H    7.469045   8.629336   8.262084   7.540546   1.782097
    18  H    7.587419   9.053338   8.293449   7.328000   2.571224
    19  H    7.750759   8.849863   8.113658   7.382514   3.098941
    20  H    5.704989   7.191702   6.210142   5.160023   4.400252
    21  H    5.417237   6.349325   5.976687   5.387305   3.127290
    22  H    3.045937   3.855495   3.437448   2.898967   5.071152
    23  H    3.741756   3.356999   4.380270   4.596706   7.897552
    24  H    3.217704   3.916472   4.702588   4.398695   6.842279
    25  H    4.380317   4.411706   5.539279   5.558537   8.503089
    26  H    2.886159   3.361861   4.353363   4.172634   8.751468
    27  H    3.460851   2.705736   4.017318   4.387952   9.608503
    28  H    1.078457   3.262318   3.238263   2.186279   6.634829
    29  H    3.188218   1.014901   2.120098   3.188512   9.539533
    30  H    3.262763   2.164056   1.078436   2.169872   8.911797
    31  O    4.764641   5.364924   4.026090   3.492227   7.817511
    32  H    5.293122   5.902948   4.579980   4.057732   8.559990
    33  H    5.417818   5.823262   4.472737   4.108524   7.878984
    34  C    6.818284   8.951918   8.347288   7.002114   6.269570
    35  H    7.408298   9.546110   8.997299   7.663696   7.262317
    36  H    6.369999   8.553246   8.078436   6.733452   5.604366
    37  H    7.616477   9.720140   9.047164   7.709442   6.062417
    38  C    5.961311   7.972808   7.223315   5.907692   6.522413
    39  H    5.591175   7.539654   6.714129   5.411062   5.716026
    40  H    6.741695   8.643136   7.792747   6.529102   7.348110
    41  C    4.981261   6.982180   6.359759   5.072659   7.201860
    42  H    5.698393   7.672754   7.143381   5.901631   8.058876
    43  H    4.271142   6.390671   5.923542   4.611366   6.611879
    44  C    4.520887   6.234402   5.449872   4.277061   7.862268
    45  O    3.793470   5.356533   4.416477   3.256181   7.367195
    46  N    5.365958   6.833367   6.057625   5.056867   9.196777
    47  H    5.482079   6.656772   5.807223   4.978589   9.784476
    48  H    6.115180   7.647088   6.961218   5.950073   9.730419
    49  Zn   2.982634   4.214395   3.110569   2.027342   6.552225
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.757059   0.000000
    18  H    2.477601   3.105897   0.000000
    19  H    2.513820   2.528518   1.756274   0.000000
    20  H    5.089733   4.987074   2.836448   3.616140   0.000000
    21  H    3.875032   2.351167   3.833280   3.146741   4.219888
    22  H    6.186383   4.838636   5.397145   5.072905   4.250753
    23  H    9.212458   7.627631   9.116142   8.777613   8.191646
    24  H    8.351826   6.936219   8.245493   8.216733   7.389383
    25  H    9.975486   8.498422   9.992889   9.882261   9.116749
    26  H   10.353485   9.079007   9.798255   9.978028   8.307293
    27  H   11.072522   9.633631  10.552537  10.461836   9.036375
    28  H    8.195851   7.159142   7.175690   7.551416   5.393693
    29  H   10.769838   9.323920   9.912639   9.595395   8.115001
    30  H    9.953678   8.722470   8.625637   8.326958   6.471669
    31  O    8.620880   7.990304   6.576321   6.698418   3.904103
    32  H    9.377570   8.842796   7.230222   7.483914   4.470663
    33  H    8.499185   7.876927   6.462718   6.386923   3.987201
    34  C    7.533301   7.812192   5.984287   7.523385   4.781441
    35  H    8.547438   8.842957   7.060895   8.616282   5.834955
    36  H    7.013749   7.185374   5.750096   7.232483   4.806991
    37  H    7.130702   7.645189   5.552299   7.200734   4.704861
    38  C    7.753355   7.836425   5.884840   7.243461   3.999270
    39  H    6.874435   6.917402   4.903681   6.192043   2.901338
    40  H    8.436955   8.627560   6.399978   7.772783   4.413199
    41  C    8.612093   8.408330   6.883979   8.051248   4.764815
    42  H    9.499803   9.351588   7.834131   9.073636   5.814835
    43  H    8.143156   7.800676   6.653751   7.743550   4.739037
    44  C    9.185828   8.828175   7.284804   8.227104   4.758955
    45  O    8.614379   8.113151   6.692344   7.411441   4.022619
    46  N   10.494807  10.156429   8.522607   9.460784   5.923488
    47  H   11.025896  10.611502   8.993797   9.796943   6.272069
    48  H   11.060793  10.809767   9.121484  10.177922   6.638472
    49  Zn   7.682285   6.902982   5.926709   6.212273   3.390788
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.559800   0.000000
    23  H    5.688924   4.121190   0.000000
    24  H    5.234617   3.849967   1.781461   0.000000
    25  H    6.818055   5.397388   1.770820   1.771624   0.000000
    26  H    7.231710   5.234332   3.098594   2.531589   2.502973
    27  H    7.585847   5.454918   2.557995   3.099390   2.502390
    28  H    5.330062   3.277893   4.183081   3.181761   4.523648
    29  H    7.021629   4.613228   3.435930   4.378770   4.514707
    30  H    6.422882   3.997555   5.191694   5.691924   6.469561
    31  O    6.233380   4.612767   7.834163   7.608867   8.961296
    32  H    7.153090   5.509566   8.558451   8.291139   9.597557
    33  H    6.166475   4.780917   8.183655   8.079188   9.440890
    34  C    7.512536   7.167608   9.710157   8.249132   9.790570
    35  H    8.536632   8.074460  10.349162   8.842009  10.285975
    36  H    6.918639   6.662536   8.973803   7.434762   8.971789
    37  H    7.625204   7.596982  10.409705   8.968499  10.572682
    38  C    7.152393   6.437712   9.196269   7.919047   9.465358
    39  H    6.205372   5.619390   8.720290   7.534108   9.164437
    40  H    7.969584   7.235754  10.118889   8.912235  10.439309
    41  C    7.370362   6.166421   8.375104   7.124100   8.519757
    42  H    8.380737   7.158145   9.045203   7.735402   9.014366
    43  H    6.716822   5.504544   7.456181   6.117047   7.523383
    44  C    7.476684   5.906436   8.187547   7.205058   8.530129
    45  O    6.570709   4.872420   7.457056   6.660198   8.040651
    46  N    8.757274   7.053333   9.080393   8.186628   9.363095
    47  H    9.070515   7.213699   9.206784   8.492896   9.597729
    48  H    9.526459   7.902214   9.768418   8.774118   9.903166
    49  Zn   5.053613   3.162806   6.237758   5.739259   7.185646
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755886   0.000000
    28  H    2.984960   4.029166   0.000000
    29  H    3.747075   2.605382   4.219494   0.000000
    30  H    5.371120   4.855159   4.251336   2.558345   0.000000
    31  O    7.602712   7.837456   5.078691   6.125372   3.774654
    32  H    8.045652   8.327065   5.565322   6.644404   4.295445
    33  H    8.271758   8.386861   5.788414   6.510512   4.068875
    34  C    8.416342   9.841591   5.918125   9.961668   8.987848
    35  H    8.777249  10.279248   6.481868  10.542755   9.659524
    36  H    7.766305   9.239306   5.399063   9.552773   8.809595
    37  H    9.336190  10.719495   6.749112  10.734369   9.631333
    38  C    7.910312   9.179764   5.208835   8.980535   7.763461
    39  H    7.789482   8.937362   4.919341   8.549323   7.206114
    40  H    8.782220   9.995642   6.077137   9.636251   8.223731
    41  C    6.711355   8.013913   4.226462   7.966346   6.984465
    42  H    7.082487   8.476258   4.914451   8.626187   7.789333
    43  H    5.827112   7.206872   3.387139   7.378829   6.674251
    44  C    6.569565   7.623741   4.059195   7.182814   5.926059
    45  O    6.245655   7.084689   3.544343   6.310900   4.815772
    46  N    7.203612   8.191783   5.024777   7.704354   6.425763
    47  H    7.402109   8.199830   5.337326   7.460832   6.031224
    48  H    7.685467   8.786827   5.675610   8.507205   7.373176
    49  Zn   5.840751   6.337039   3.107690   5.153034   3.440547
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977142   0.000000
    33  H    0.976660   1.617077   0.000000
    34  C    6.861043   6.914158   7.504288   0.000000
    35  H    7.610785   7.564615   8.313421   1.096803   0.000000
    36  H    7.068317   7.249143   7.707505   1.097685   1.774325
    37  H    7.230890   7.301710   7.768105   1.095789   1.768054
    38  C    5.433707   5.413224   6.122655   1.542232   2.193402
    39  H    4.747072   4.872264   5.340269   2.179880   3.097302
    40  H    5.535204   5.344985   6.197372   2.173339   2.528443
    41  C    5.265596   5.205656   6.110421   2.557780   2.826527
    42  H    6.198122   6.035228   7.072766   2.764478   2.586439
    43  H    5.455483   5.568303   6.284375   2.794642   3.177928
    44  C    4.130719   3.931773   5.048669   3.909291   4.226592
    45  O    2.941294   2.918099   3.864440   4.569287   5.119137
    46  N    4.690899   4.233302   5.623695   4.777681   4.847875
    47  H    4.363049   3.772520   5.283884   5.718266   5.835921
    48  H    5.683127   5.197277   6.603098   4.730213   4.569658
    49  Zn   2.048011   2.671416   2.756671   5.722562   6.497144
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773377   0.000000
    38  C    2.196765   2.182995   0.000000
    39  H    2.550034   2.513811   1.099103   0.000000
    40  H    3.095296   2.512537   1.098487   1.769457   0.000000
    41  C    2.815946   3.513739   1.559355   2.182687   2.186836
    42  H    3.105709   3.778700   2.185134   3.084634   2.547359
    43  H    2.606051   3.793662   2.180449   2.508264   3.084724
    44  C    4.229904   4.723981   2.551382   2.787934   2.782231
    45  O    4.758840   5.260610   3.153060   2.912281   3.473168
    46  N    5.243372   5.584048   3.483304   3.916041   3.368689
    47  H    6.183204   6.473662   4.344996   4.630461   4.158831
    48  H    5.268194   5.562372   3.646973   4.319086   3.430208
    49  Zn   5.667028   6.262433   4.471276   3.798727   4.956385
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.095952   0.000000
    43  H    1.097906   1.767223   0.000000
    44  C    1.512063   2.152492   2.128784   0.000000
    45  O    2.450263   3.327181   2.695046   1.290288   0.000000
    46  N    2.459200   2.555490   3.215571   1.343601   2.275074
    47  H    3.398566   3.567265   4.072969   2.058839   2.513003
    48  H    2.637759   2.300831   3.474708   2.060899   3.199018
    49  Zn   4.055058   5.055681   3.889109   3.228837   1.974796
                   46         47         48         49
    46  N    0.000000
    47  H    1.015560   0.000000
    48  H    1.014114   1.738184   0.000000
    49  Zn   4.200090   4.218347   5.152900   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.720361   -4.381272    1.000161
      2          6           0        3.742659   -3.461066   -0.246211
      3          6           0        2.484744   -2.654134   -0.411040
      4          6           0        2.258479   -1.334733   -0.772336
      5          7           0        1.206621   -3.191574   -0.201696
      6          6           0        0.266746   -2.229742   -0.410667
      7          7           0        0.874640   -1.073720   -0.758672
      8          6           0       -4.146780   -2.315322    2.496402
      9          6           0       -4.532289   -0.889934    2.010299
     10          6           0       -3.729040   -0.463198    0.811901
     11          6           0       -2.425698   -0.008933    0.698074
     12          7           0       -4.186524   -0.561396   -0.510298
     13          6           0       -3.198731   -0.171121   -1.368581
     14          7           0       -2.104712    0.178649   -0.661914
     15          1           0        3.536335   -3.813930    1.919618
     16          1           0        4.687393   -4.884040    1.103266
     17          1           0        2.964132   -5.174828    0.921415
     18          1           0        4.587770   -2.767269   -0.180425
     19          1           0        3.913132   -4.070241   -1.145633
     20          1           0        2.987759   -0.577129   -1.010298
     21          1           0        1.020688   -4.144248    0.091407
     22          1           0       -0.794308   -2.381244   -0.296127
     23          1           0       -4.323347   -3.068118    1.718394
     24          1           0       -3.092132   -2.358704    2.792844
     25          1           0       -4.752227   -2.587121    3.367789
     26          1           0       -4.370644   -0.173898    2.824077
     27          1           0       -5.603923   -0.854486    1.775765
     28          1           0       -1.726556    0.203464    1.491268
     29          1           0       -5.119416   -0.852477   -0.784169
     30          1           0       -3.308085   -0.131335   -2.440720
     31          8           0        0.183404    1.130779   -3.122325
     32          1           0        0.260865    2.075862   -3.358174
     33          1           0        0.442106    0.550760   -3.864292
     34          6           0        3.637611    2.410223    2.666058
     35          1           0        3.668923    3.318622    3.279906
     36          1           0        3.174075    1.614775    3.263811
     37          1           0        4.672914    2.116454    2.459656
     38          6           0        2.870161    2.649311    1.349875
     39          1           0        2.884929    1.739562    0.733298
     40          1           0        3.365251    3.442121    0.772804
     41          6           0        1.390366    3.054604    1.628322
     42          1           0        1.368423    3.939776    2.274154
     43          1           0        0.892243    2.240999    2.171753
     44          6           0        0.617341    3.316875    0.355537
     45          8           0        0.300289    2.363987   -0.454602
     46          7           0        0.277610    4.581363    0.054014
     47          1           0       -0.243153    4.794292   -0.791462
     48          1           0        0.517392    5.351365    0.668855
     49         30           0       -0.189637    0.594342   -1.181339
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1976212      0.1730027      0.1242856
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1935.3383213594 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12435 LenP2D=   47923.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.81D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998113   -0.014878   -0.013081    0.058122 Ang=  -7.04 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08723739     A.U. after   12 cycles
            NFock= 12  Conv=0.55D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12435 LenP2D=   47923.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000295031    0.000171071    0.000229965
      3        6           0.000039530    0.000209916   -0.001788809
      4        6          -0.000254148   -0.001257197    0.002323421
      5        7           0.000137374   -0.000562334    0.000986659
      6        6          -0.000591534    0.000289934    0.000595672
      7        7           0.000839366    0.002898084   -0.001611258
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000276664    0.000255780    0.000044602
     10        6          -0.000202213    0.001839184    0.000086846
     11        6           0.001234691   -0.001653454   -0.000186856
     12        7           0.000379083   -0.001117172   -0.000209581
     13        6           0.000782802   -0.001594333   -0.000485987
     14        7          -0.000249394    0.003344573    0.001441332
     15        1          -0.000085753   -0.000171647    0.000154820
     16        1           0.000084122   -0.000110085    0.000126232
     17        1           0.000157901   -0.000154591   -0.000282043
     18        1          -0.000159782    0.000095834   -0.000010663
     19        1           0.000191462   -0.000106113    0.000088209
     20        1           0.000178293    0.000072119   -0.000313715
     21        1          -0.000037011    0.000217087   -0.000075050
     22        1          -0.000243693    0.000002876   -0.000387438
     23        1          -0.000051369   -0.000041765   -0.000039370
     24        1          -0.000187299   -0.000012921    0.000044443
     25        1          -0.000099240    0.000020944   -0.000053559
     26        1          -0.000082939   -0.000024829   -0.000082730
     27        1          -0.000020896    0.000129236   -0.000010890
     28        1           0.000059445   -0.000034659    0.000001530
     29        1           0.000062865    0.000025561    0.000021756
     30        1          -0.000205634    0.000272804    0.000073863
     31        8          -0.000592795   -0.000056941   -0.000730073
     32        1          -0.000041480    0.000543637   -0.000606630
     33        1           0.000423073    0.000044278   -0.000282759
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000058149   -0.000056379    0.000039637
     36        1           0.000012182    0.000144671   -0.000003660
     37        1           0.000031023   -0.000050032    0.000004852
     38        6           0.000031103   -0.000171926    0.000220247
     39        1          -0.000099673   -0.000067756    0.000084058
     40        1          -0.000027533    0.000086526   -0.000034229
     41        6           0.000074052    0.000006973    0.000194909
     42        1          -0.000204950   -0.000199557    0.000104664
     43        1          -0.000203204   -0.000078344   -0.000196458
     44        6          -0.000238372    0.002527475   -0.000117741
     45        8           0.000268393   -0.001046999   -0.000474543
     46        7           0.000672897   -0.001273200    0.000083390
     47        1          -0.000396702   -0.000161106    0.000001699
     48        1           0.000098650   -0.000061139   -0.000207969
     49       30          -0.001096209   -0.003716414    0.001104363
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003716414 RMS     0.000736763

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001924263 RMS     0.000364492
 Search for a local minimum.
 Step number  10 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10
 DE= -1.42D-03 DEPred=-1.64D-03 R= 8.65D-01
 TightC=F SS=  1.41D+00  RLast= 1.13D+00 DXNew= 3.3863D+00 3.3998D+00
 Trust test= 8.65D-01 RLast= 1.13D+00 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00144   0.00223   0.00230   0.00231   0.00233
     Eigenvalues ---    0.00516   0.00615   0.00800   0.01021   0.01274
     Eigenvalues ---    0.01383   0.01494   0.01764   0.01869   0.01878
     Eigenvalues ---    0.01912   0.01946   0.02075   0.02094   0.02140
     Eigenvalues ---    0.02165   0.02264   0.02296   0.02314   0.02419
     Eigenvalues ---    0.02630   0.02923   0.03437   0.03571   0.03887
     Eigenvalues ---    0.03968   0.04081   0.04464   0.04776   0.05189
     Eigenvalues ---    0.05241   0.05347   0.05351   0.05359   0.05389
     Eigenvalues ---    0.05467   0.05548   0.05572   0.05589   0.06419
     Eigenvalues ---    0.07381   0.07996   0.09100   0.09302   0.09344
     Eigenvalues ---    0.09548   0.10945   0.11958   0.12345   0.12830
     Eigenvalues ---    0.12920   0.12955   0.14004   0.15339   0.15866
     Eigenvalues ---    0.15983   0.15988   0.15991   0.15993   0.15995
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16001   0.16004
     Eigenvalues ---    0.16009   0.16023   0.16032   0.16192   0.19191
     Eigenvalues ---    0.20807   0.21921   0.22152   0.22446   0.22769
     Eigenvalues ---    0.23042   0.23530   0.24236   0.24561   0.24827
     Eigenvalues ---    0.25192   0.26327   0.27237   0.27351   0.27737
     Eigenvalues ---    0.28351   0.30333   0.31868   0.32018   0.33439
     Eigenvalues ---    0.33553   0.33833   0.33856   0.33862   0.33929
     Eigenvalues ---    0.33946   0.33953   0.33966   0.34047   0.34075
     Eigenvalues ---    0.34122   0.34160   0.34172   0.34178   0.34192
     Eigenvalues ---    0.34221   0.36183   0.36269   0.36338   0.36416
     Eigenvalues ---    0.39539   0.40245   0.42707   0.43077   0.44926
     Eigenvalues ---    0.45093   0.45129   0.45170   0.45363   0.45617
     Eigenvalues ---    0.50276   0.50715   0.51351   0.51746   0.53421
     Eigenvalues ---    0.53685   0.56269   0.703521000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.03235692D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.08751    0.16980   -0.58469    0.05481    0.27257
 Iteration  1 RMS(Cart)=  0.04205087 RMS(Int)=  0.00052244
 Iteration  2 RMS(Cart)=  0.00101643 RMS(Int)=  0.00017671
 New curvilinear step failed, DQL= 1.59D-05 SP=-6.66D-04.
 ITry= 1 IFail=1 DXMaxC= 1.67D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03860243 RMS(Int)=  0.00045377
 Iteration  2 RMS(Cart)=  0.00085307 RMS(Int)=  0.00017633
 New curvilinear step failed, DQL= 1.54D-05 SP=-2.30D-03.
 ITry= 2 IFail=1 DXMaxC= 1.56D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03517467 RMS(Int)=  0.00039251
 Iteration  2 RMS(Cart)=  0.00070527 RMS(Int)=  0.00017611
 New curvilinear step failed, DQL= 1.50D-05 SP=-3.25D-03.
 ITry= 3 IFail=1 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03177471 RMS(Int)=  0.00033896
 Iteration  2 RMS(Cart)=  0.00057306 RMS(Int)=  0.00017601
 New curvilinear step failed, DQL= 1.46D-05 SP=-3.59D-03.
 ITry= 4 IFail=1 DXMaxC= 1.35D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02841301 RMS(Int)=  0.00029341
 Iteration  2 RMS(Cart)=  0.00045645 RMS(Int)=  0.00017598
 New curvilinear step failed, DQL= 1.43D-05 SP=-3.58D-03.
 ITry= 5 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02510538 RMS(Int)=  0.00025612
 Iteration  2 RMS(Cart)=  0.00035545 RMS(Int)=  0.00017601
 New curvilinear step failed, DQL= 1.40D-05 SP=-3.38D-03.
 ITry= 6 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02187678 RMS(Int)=  0.00022713
 Iteration  2 RMS(Cart)=  0.00026994 RMS(Int)=  0.00017606
 New curvilinear step failed, DQL= 1.37D-05 SP=-2.97D-03.
 ITry= 7 IFail=1 DXMaxC= 1.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01876847 RMS(Int)=  0.00020610
 Iteration  2 RMS(Cart)=  0.00019974 RMS(Int)=  0.00017610
 New curvilinear step failed, DQL= 1.36D-05 SP=-2.42D-03.
 ITry= 8 IFail=1 DXMaxC= 9.33D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01585169 RMS(Int)=  0.00019209
 Iteration  2 RMS(Cart)=  0.00014388 RMS(Int)=  0.00017613
 New curvilinear step failed, DQL= 1.40D-05 SP=-1.89D-03.
 ITry= 9 IFail=1 DXMaxC= 8.27D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01325402 RMS(Int)=  0.00018370
 Iteration  2 RMS(Cart)=  0.00010110 RMS(Int)=  0.00017612
 New curvilinear step failed, DQL= 1.53D-05 SP=-1.33D-03.
 ITry=10 IFail=1 DXMaxC= 7.21D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00841867 RMS(Int)=  0.00987240 XScale=  5.00063848
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00841751 RMS(Int)=  0.00740612 XScale=  2.50033194
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00841313 RMS(Int)=  0.00494212 XScale=  1.66685967
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00840314 RMS(Int)=  0.00248459 XScale=  1.25010044
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00838071 RMS(Int)=  0.00024364 XScale=  0.99997160
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00036872 RMS(Int)=  0.00016995 XScale=  0.99985061
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000240 RMS(Int)=  0.00016992 XScale=  0.99989880
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001694 RMS(Int)=  0.00001601 XScale=  5.06019218
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001696 RMS(Int)=  0.00001219 XScale=  2.53032043
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001697 RMS(Int)=  0.00000845 XScale=  1.68704147
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001699 RMS(Int)=  0.00000502 XScale=  1.26541323
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001704 RMS(Int)=  0.00000313 XScale=  1.01244796
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.00000313 XScale=  1.01249092
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00023   0.00000   0.00000   0.00002  -7.67618
    Y1        6.25071  -0.00063   0.00000   0.00000  -0.00001   6.25070
    Z1        3.45363  -0.00014   0.00000   0.00000   0.00000   3.45364
    X8        7.77061  -0.00028   0.00000   0.00000  -0.00001   7.77060
    Y8        4.32172   0.00007   0.00000   0.00000   0.00001   4.32173
    Z8        4.84352  -0.00022   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00020   0.00000   0.00000  -0.00001  -5.43852
   Y34       -6.71217  -0.00002   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00022   0.00000   0.00000   0.00000   4.72043
    R1        2.92799   0.00022  -0.00021   0.00006  -0.00008   2.92791
    R2        2.07108   0.00019   0.00012   0.00048   0.00060   2.07168
    R3        2.06885  -0.00009  -0.00005  -0.00022  -0.00026   2.06858
    R4        2.07682  -0.00004   0.00003   0.00008   0.00011   2.07693
    R5        2.84130   0.00054   0.00057   0.00151   0.00230   2.84360
    R6        2.07000   0.00003  -0.00008   0.00031   0.00024   2.07024
    R7        2.07794  -0.00019  -0.00004  -0.00049  -0.00053   2.07740
    R8        2.62022   0.00022   0.00007   0.00038   0.00060   2.62082
    R9        2.64984  -0.00005  -0.00008  -0.00005  -0.00008   2.64976
   R10        2.66131   0.00054   0.00098   0.00017   0.00124   2.66255
   R11        2.03744  -0.00007   0.00012  -0.00015  -0.00003   2.03741
   R12        2.57180  -0.00020  -0.00027  -0.00047  -0.00063   2.57117
   R13        1.91606   0.00016  -0.00011   0.00043   0.00032   1.91639
   R14        2.55430   0.00001   0.00039   0.00011   0.00052   2.55482
   R15        2.03697  -0.00026   0.00018  -0.00067  -0.00049   2.03648
   R16        3.82349   0.00179   0.00776  -0.00543   0.00258   3.82608
   R17        2.93769   0.00002   0.00031  -0.00040  -0.00018   2.93751
   R18        2.07283  -0.00001  -0.00009   0.00011   0.00002   2.07285
   R19        2.07185   0.00019   0.00008   0.00044   0.00052   2.07237
   R20        2.06988  -0.00009  -0.00006  -0.00022  -0.00028   2.06960
   R21        2.84306  -0.00007   0.00021  -0.00022   0.00000   2.84306
   R22        2.07102  -0.00004  -0.00007   0.00000  -0.00007   2.07095
   R23        2.07411   0.00000  -0.00008   0.00010   0.00002   2.07413
   R24        2.61713   0.00016   0.00011   0.00013   0.00028   2.61740
   R25        2.65043  -0.00003  -0.00024   0.00038   0.00010   2.65054
   R26        2.66431   0.00011   0.00072   0.00016   0.00093   2.66523
   R27        2.03799  -0.00002   0.00012  -0.00011   0.00001   2.03800
   R28        2.58050   0.00009  -0.00043   0.00017  -0.00029   2.58020
   R29        1.91788   0.00006  -0.00005   0.00014   0.00008   1.91797
   R30        2.54839   0.00015   0.00040  -0.00021   0.00021   2.54861
   R31        2.03795  -0.00005   0.00002  -0.00017  -0.00015   2.03780
   R32        3.83112   0.00192   0.00807  -0.00363   0.00448   3.83560
   R33        1.84653  -0.00028  -0.00017  -0.00032  -0.00050   1.84604
   R34        1.84562   0.00004  -0.00042   0.00053   0.00012   1.84574
   R35        3.87018   0.00152   0.00483   0.00595   0.01080   3.88098
   R36        2.07266   0.00006  -0.00027   0.00046   0.00017   2.07283
   R37        2.07432   0.00010   0.00004   0.00020   0.00022   2.07454
   R38        2.07074  -0.00004  -0.00004  -0.00004  -0.00008   2.07066
   R39        2.91440  -0.00025   0.00050  -0.00135  -0.00089   2.91351
   R40        2.07700  -0.00008   0.00018  -0.00038  -0.00022   2.07679
   R41        2.07584  -0.00003  -0.00046   0.00036  -0.00011   2.07573
   R42        2.94675  -0.00011   0.00029   0.00084   0.00099   2.94775
   R43        2.07105   0.00018  -0.00013   0.00057   0.00043   2.07148
   R44        2.07474  -0.00025  -0.00035  -0.00096  -0.00133   2.07342
   R45        2.85738   0.00029  -0.00052   0.00113   0.00057   2.85795
   R46        2.43829  -0.00058  -0.00004  -0.00047  -0.00037   2.43793
   R47        2.53904   0.00146   0.00047   0.00189   0.00237   2.54141
   R48        3.73182   0.00022   0.00330  -0.00151   0.00191   3.73373
   R49        1.91913  -0.00019  -0.00024  -0.00029  -0.00053   1.91860
   R50        1.91640  -0.00006  -0.00002  -0.00011  -0.00013   1.91626
    A1        1.94962   0.00001   0.00020   0.00019   0.00040   1.95002
    A2        1.91324   0.00022   0.00049   0.00093   0.00142   1.91466
    A3        1.96178  -0.00048  -0.00026  -0.00224  -0.00250   1.95928
    A4        1.88288  -0.00013  -0.00024  -0.00102  -0.00127   1.88161
    A5        1.89479   0.00021   0.00029   0.00123   0.00153   1.89632
    A6        1.85767   0.00019  -0.00053   0.00098   0.00044   1.85811
    A7        1.97674  -0.00016   0.00051   0.00046   0.00141   1.97815
    A8        1.91660   0.00005  -0.00009   0.00158   0.00142   1.91803
    A9        1.90835   0.00003  -0.00055  -0.00101  -0.00176   1.90659
   A10        1.88823   0.00025   0.00025   0.00275   0.00285   1.89108
   A11        1.91491  -0.00013  -0.00005  -0.00364  -0.00383   1.91108
   A12        1.85501  -0.00003  -0.00010  -0.00013  -0.00017   1.85484
   A13        2.31282   0.00090   0.00091   0.00132   0.00226   2.31508
   A14        2.14185  -0.00082  -0.00064  -0.00164  -0.00217   2.13968
   A15        1.82851  -0.00008  -0.00028   0.00035  -0.00008   1.82843
   A16        1.91153   0.00000   0.00048  -0.00078  -0.00040   1.91114
   A17        2.23417   0.00020  -0.00057   0.00206   0.00146   2.23563
   A18        2.13716  -0.00019  -0.00001  -0.00070  -0.00074   2.13642
   A19        1.91313   0.00013   0.00017   0.00063   0.00078   1.91390
   A20        2.17781  -0.00010  -0.00007  -0.00038  -0.00046   2.17735
   A21        2.19172  -0.00002  -0.00018   0.00024   0.00005   2.19177
   A22        1.91069   0.00021   0.00055  -0.00073  -0.00021   1.91048
   A23        2.17020  -0.00002  -0.00026   0.00075   0.00051   2.17071
   A24        2.20218  -0.00019  -0.00032   0.00009  -0.00021   2.20197
   A25        1.86075  -0.00025  -0.00096   0.00106   0.00004   1.86079
   A26        2.30183  -0.00090   0.00311  -0.00544  -0.00200   2.29983
   A27        2.12035   0.00115  -0.00269   0.00451   0.00205   2.12240
   A28        1.94719  -0.00007  -0.00006  -0.00038  -0.00044   1.94674
   A29        1.93840  -0.00001  -0.00047   0.00039  -0.00008   1.93832
   A30        1.91688   0.00012   0.00045   0.00005   0.00050   1.91737
   A31        1.89596  -0.00001  -0.00005  -0.00014  -0.00019   1.89577
   A32        1.88072   0.00001   0.00013   0.00018   0.00031   1.88104
   A33        1.88262  -0.00004   0.00002  -0.00010  -0.00008   1.88254
   A34        1.95708   0.00003   0.00048   0.00021   0.00081   1.95790
   A35        1.90742  -0.00005   0.00010  -0.00072  -0.00066   1.90676
   A36        1.91618   0.00001  -0.00059   0.00049  -0.00013   1.91606
   A37        1.90435  -0.00007   0.00008  -0.00101  -0.00096   1.90339
   A38        1.91975   0.00003  -0.00011   0.00042   0.00027   1.92002
   A39        1.85623   0.00006   0.00002   0.00061   0.00065   1.85688
   A40        2.29289  -0.00052   0.00009  -0.00097  -0.00085   2.29204
   A41        2.16146   0.00059   0.00005   0.00172   0.00173   2.16319
   A42        1.82601  -0.00005   0.00010  -0.00040  -0.00028   1.82573
   A43        1.91471   0.00014  -0.00009  -0.00006   0.00000   1.91471
   A44        2.23222  -0.00009  -0.00055   0.00018  -0.00033   2.23189
   A45        2.13609  -0.00003   0.00042   0.00001   0.00047   2.13656
   A46        1.91406  -0.00001  -0.00019   0.00069   0.00050   1.91456
   A47        2.18254  -0.00004   0.00018  -0.00036  -0.00022   2.18232
   A48        2.18619   0.00005   0.00000   0.00005   0.00000   2.18620
   A49        1.90880   0.00013   0.00057  -0.00072  -0.00005   1.90875
   A50        2.16766  -0.00001  -0.00064   0.00118   0.00053   2.16820
   A51        2.20639  -0.00012   0.00007  -0.00052  -0.00045   2.20594
   A52        1.86113  -0.00020  -0.00086   0.00063  -0.00017   1.86096
   A53        2.08229   0.00084   0.00064   0.00626   0.00701   2.08930
   A54        2.32575  -0.00059   0.00066  -0.00599  -0.00545   2.32029
   A55        1.94984  -0.00056  -0.00157  -0.00089  -0.00184   1.94800
   A56        2.09039   0.00082  -0.00020   0.00540   0.00582   2.09622
   A57        2.23026  -0.00020   0.00014  -0.00099  -0.00024   2.23002
   A58        1.88332   0.00004   0.00009   0.00065   0.00074   1.88406
   A59        1.87600  -0.00005   0.00002  -0.00034  -0.00033   1.87567
   A60        1.94276   0.00009  -0.00016   0.00075   0.00059   1.94335
   A61        1.88312   0.00002   0.00025  -0.00033  -0.00007   1.88305
   A62        1.94652  -0.00008  -0.00042   0.00027  -0.00016   1.94635
   A63        1.92940  -0.00001   0.00024  -0.00101  -0.00076   1.92864
   A64        1.92171  -0.00007   0.00145  -0.00250  -0.00093   1.92078
   A65        1.91340   0.00010  -0.00041   0.00179   0.00141   1.91481
   A66        1.93921  -0.00017  -0.00084  -0.00009  -0.00119   1.93802
   A67        1.87196  -0.00006   0.00002  -0.00055  -0.00058   1.87138
   A68        1.90504   0.00015   0.00064  -0.00058   0.00013   1.90517
   A69        1.91126   0.00004  -0.00085   0.00193   0.00118   1.91244
   A70        1.91150  -0.00031  -0.00083  -0.00206  -0.00307   1.90843
   A71        1.90322  -0.00010  -0.00078  -0.00006  -0.00083   1.90238
   A72        1.96052   0.00029   0.00124  -0.00325  -0.00170   1.95881
   A73        1.87315   0.00013   0.00102   0.00155   0.00263   1.87577
   A74        1.92379   0.00008  -0.00194   0.00320   0.00112   1.92491
   A75        1.88939  -0.00010   0.00128   0.00084   0.00210   1.89149
   A76        2.12474   0.00017   0.00342  -0.00192   0.00214   2.12688
   A77        2.07306  -0.00061  -0.00219  -0.00050  -0.00299   2.07007
   A78        2.08517   0.00044  -0.00121   0.00258   0.00102   2.08618
   A79        2.11042  -0.00002   0.00000   0.00011   0.00013   2.11054
   A80        2.11616   0.00023   0.00030   0.00101   0.00133   2.11749
   A81        2.05646  -0.00021  -0.00036  -0.00104  -0.00139   2.05507
   A82        1.84867  -0.00054   0.00313  -0.00375  -0.00084   1.84784
   A83        1.89454  -0.00015   0.00556   0.00313   0.00806   1.90260
   A84        2.13106   0.00045  -0.00610   0.00126  -0.00420   2.12686
   A85        2.05849  -0.00027  -0.00953  -0.01858  -0.02806   2.03043
   A86        1.90055   0.00026   0.00315   0.00919   0.01197   1.91252
   A87        1.63972   0.00033   0.00273   0.00745   0.01008   1.64979
   A88        2.93864  -0.00044  -0.00908  -0.00907  -0.01825   2.92039
   A89        3.39310   0.00093   0.00512   0.02268   0.02662   3.41972
    D1       -0.98436  -0.00018  -0.00033  -0.01100  -0.01136  -0.99573
    D2        1.12857   0.00007   0.00027  -0.00603  -0.00570   1.12287
    D3       -3.12562   0.00008  -0.00022  -0.00587  -0.00611  -3.13174
    D4       -3.07040  -0.00016  -0.00047  -0.01046  -0.01097  -3.08137
    D5       -0.95746   0.00008   0.00013  -0.00549  -0.00531  -0.96277
    D6        1.07153   0.00009  -0.00037  -0.00533  -0.00572   1.06581
    D7        1.15059  -0.00025   0.00003  -0.01089  -0.01090   1.13969
    D8       -3.01966   0.00000   0.00063  -0.00592  -0.00524  -3.02489
    D9       -0.99067   0.00001   0.00014  -0.00576  -0.00565  -0.99631
   D10        2.41360   0.00003   0.00347   0.02463   0.02827   2.44187
   D11       -0.73332   0.00026   0.00042   0.03559   0.03610  -0.69721
   D12        0.28473  -0.00010   0.00307   0.02037   0.02349   0.30822
   D13       -2.86219   0.00013   0.00003   0.03133   0.03132  -2.83087
   D14       -1.73196  -0.00013   0.00308   0.02095   0.02417  -1.70780
   D15        1.40430   0.00010   0.00004   0.03192   0.03200   1.43630
   D16       -3.12856  -0.00037  -0.00115  -0.01795  -0.01937   3.13526
   D17       -0.01423   0.00017  -0.00066   0.00648   0.00578  -0.00845
   D18        0.01766  -0.00057   0.00148  -0.02749  -0.02618  -0.00852
   D19        3.13199  -0.00003   0.00197  -0.00305  -0.00103   3.13096
   D20        3.13121   0.00025   0.00107   0.01352   0.01475  -3.13723
   D21        0.02297  -0.00010   0.00141  -0.00162  -0.00016   0.02282
   D22       -0.01444   0.00042  -0.00130   0.02189   0.02071   0.00627
   D23       -3.12268   0.00008  -0.00096   0.00675   0.00581  -3.11687
   D24       -0.01468   0.00051  -0.00115   0.02341   0.02245   0.00777
   D25       -3.13179   0.00014   0.00043   0.01701   0.01761  -3.11418
   D26       -3.13082   0.00000  -0.00160   0.00054  -0.00104  -3.13185
   D27        0.03525  -0.00037  -0.00002  -0.00585  -0.00588   0.02938
   D28        0.00579  -0.00012   0.00064  -0.00804  -0.00741  -0.00162
   D29       -3.12039  -0.00034  -0.00019  -0.01504  -0.01539  -3.13579
   D30        3.11370   0.00023   0.00028   0.00723   0.00763   3.12133
   D31       -0.01248   0.00001  -0.00054   0.00024  -0.00035  -0.01283
   D32        0.00533  -0.00023   0.00031  -0.00921  -0.00902  -0.00370
   D33        3.12555   0.00006  -0.00064  -0.00379  -0.00485   3.12070
   D34        3.13115   0.00000   0.00115  -0.00205  -0.00085   3.13030
   D35       -0.03181   0.00028   0.00020   0.00337   0.00332  -0.02849
   D36       -3.00806   0.00022  -0.00169   0.00868   0.00672  -3.00134
   D37        1.04865   0.00099   0.00453   0.03187   0.03655   1.08520
   D38       -0.82290   0.00043   0.00078   0.01911   0.01959  -0.80331
   D39        0.16104  -0.00017  -0.00022   0.00156   0.00131   0.16234
   D40       -2.06544   0.00060   0.00600   0.02475   0.03114  -2.03430
   D41        2.34620   0.00004   0.00225   0.01199   0.01418   2.36038
   D42       -1.05773  -0.00002   0.00078   0.00170   0.00247  -1.05526
   D43        3.11156   0.00009   0.00029   0.00333   0.00361   3.11517
   D44        1.08187   0.00005   0.00054   0.00273   0.00328   1.08515
   D45        1.06028  -0.00008   0.00034   0.00152   0.00186   1.06215
   D46       -1.05362   0.00003  -0.00014   0.00315   0.00300  -1.05061
   D47       -3.08331  -0.00002   0.00011   0.00255   0.00267  -3.08063
   D48        3.14127  -0.00006   0.00036   0.00168   0.00204  -3.13988
   D49        1.02737   0.00005  -0.00012   0.00331   0.00318   1.03055
   D50       -1.00232   0.00001   0.00013   0.00271   0.00285  -0.99947
   D51       -1.34453   0.00006  -0.00302   0.00806   0.00504  -1.33949
   D52        1.70331   0.00028   0.00174   0.01390   0.01568   1.71899
   D53        0.77113  -0.00004  -0.00252   0.00660   0.00408   0.77521
   D54       -2.46421   0.00018   0.00223   0.01244   0.01471  -2.44949
   D55        2.80108   0.00001  -0.00251   0.00699   0.00445   2.80553
   D56       -0.43426   0.00023   0.00225   0.01283   0.01509  -0.41917
   D57        3.07241  -0.00078  -0.00290  -0.00754  -0.01030   3.06210
   D58       -0.08835   0.00012   0.00158   0.00056   0.00216  -0.08620
   D59        0.01125  -0.00100  -0.00698  -0.01264  -0.01951  -0.00826
   D60        3.13368  -0.00010  -0.00249  -0.00455  -0.00705   3.12663
   D61       -3.07721   0.00053  -0.00116   0.01282   0.01155  -3.06566
   D62        0.09323   0.00010  -0.00089  -0.00110  -0.00205   0.09118
   D63       -0.00828   0.00067   0.00252   0.01728   0.01974   0.01146
   D64       -3.12103   0.00024   0.00279   0.00336   0.00615  -3.11488
   D65       -0.01028   0.00098   0.00893   0.00360   0.01247   0.00219
   D66       -2.99588   0.00081   0.00612  -0.00066   0.00525  -2.99063
   D67       -3.13396   0.00015   0.00472  -0.00397   0.00083  -3.13313
   D68        0.16362  -0.00003   0.00190  -0.00823  -0.00639   0.15723
   D69        0.00216  -0.00008   0.00304  -0.01582  -0.01278  -0.01061
   D70       -3.11312  -0.00045  -0.00086  -0.01322  -0.01403  -3.12714
   D71        3.11483   0.00035   0.00277  -0.00187   0.00085   3.11569
   D72       -0.00045  -0.00002  -0.00112   0.00073  -0.00040  -0.00084
   D73        0.00485  -0.00054  -0.00722   0.00746   0.00028   0.00514
   D74        2.95935  -0.00014  -0.00386   0.01432   0.01060   2.96995
   D75        3.11940  -0.00015  -0.00320   0.00482   0.00159   3.12099
   D76       -0.20929   0.00025   0.00016   0.01168   0.01190  -0.19739
   D77        1.17189   0.00016  -0.00492  -0.01481  -0.01942   1.15246
   D78       -2.98689  -0.00065  -0.00197  -0.02603  -0.02779  -3.01468
   D79       -1.14900  -0.00021  -0.00173  -0.02019  -0.02200  -1.17099
   D80       -1.76388  -0.00018  -0.00851  -0.02168  -0.03000  -1.79388
   D81        0.36054  -0.00099  -0.00555  -0.03290  -0.03837   0.32216
   D82        2.19843  -0.00055  -0.00532  -0.02705  -0.03258   2.16585
   D83       -2.47771  -0.00067  -0.00449  -0.03122  -0.03569  -2.51341
   D84        1.70470   0.00036  -0.00551  -0.01576  -0.02163   1.68306
   D85       -0.28201  -0.00006  -0.00789  -0.02534  -0.03286  -0.31487
   D86        0.47841  -0.00029  -0.00056  -0.00570  -0.00628   0.47213
   D87       -1.62236   0.00074  -0.00158   0.00976   0.00778  -1.61459
   D88        2.67411   0.00031  -0.00397   0.00018  -0.00345   2.67066
   D89        3.10273  -0.00003   0.00605  -0.00165   0.00441   3.10714
   D90        1.04724   0.00001   0.00540  -0.00056   0.00482   1.05206
   D91       -1.06774   0.00000   0.00727  -0.00412   0.00318  -1.06456
   D92       -1.07603   0.00002   0.00576  -0.00013   0.00565  -1.07038
   D93       -3.13151   0.00007   0.00512   0.00097   0.00606  -3.12545
   D94        1.03670   0.00005   0.00698  -0.00259   0.00441   1.04111
   D95        1.01907  -0.00002   0.00596  -0.00104   0.00494   1.02400
   D96       -1.03642   0.00003   0.00532   0.00005   0.00535  -1.03107
   D97        3.13179   0.00002   0.00719  -0.00351   0.00370   3.13549
   D98        0.98232   0.00001   0.00383   0.01510   0.01887   1.00119
   D99       -1.06266   0.00009   0.00351   0.01443   0.01793  -1.04473
   D100       3.12610   0.00009   0.00157   0.01548   0.01694  -3.14015
   D101       3.10481  -0.00008   0.00553   0.01152   0.01703   3.12184
   D102       1.05982  -0.00001   0.00522   0.01086   0.01610   1.07592
   D103      -1.03460  -0.00001   0.00327   0.01191   0.01510  -1.01950
   D104      -1.13391  -0.00004   0.00544   0.01163   0.01709  -1.11682
   D105       3.10429   0.00004   0.00513   0.01096   0.01615   3.12045
   D106       1.00987   0.00004   0.00318   0.01202   0.01516   1.02502
   D107       1.21947   0.00003   0.00677   0.04155   0.04834   1.26781
   D108      -1.89931   0.00014   0.00287   0.03358   0.03664  -1.86267
   D109      -2.92688  -0.00010   0.00507   0.03894   0.04401  -2.88287
   D110       0.23753   0.00000   0.00118   0.03097   0.03231   0.26984
   D111      -0.88297   0.00004   0.00603   0.04309   0.04904  -0.83393
   D112       2.28144   0.00015   0.00213   0.03512   0.03733   2.31877
   D113      -0.36282   0.00014  -0.00436  -0.01228  -0.01724  -0.38006
   D114       1.70906  -0.00028  -0.00496  -0.01375  -0.01876   1.69029
   D115      -2.41610  -0.00018  -0.01212  -0.02343  -0.03573  -2.45183
   D116       2.86588   0.00026   0.00478  -0.00281   0.00179   2.86767
   D117      -1.34543  -0.00016   0.00418  -0.00428   0.00027  -1.34516
   D118       0.81260  -0.00005  -0.00299  -0.01397  -0.01669   0.79591
   D119      -3.13940  -0.00036   0.00043  -0.00708  -0.00670   3.13708
   D120      -0.01670  -0.00004  -0.00033  -0.00144  -0.00183  -0.01853
   D121       0.02448  -0.00026  -0.00340  -0.01480  -0.01814   0.00634
   D122      -3.13601   0.00007  -0.00417  -0.00916  -0.01327   3.13391
         Item               Value     Threshold  Converged?
 Maximum Force            0.001926     0.000450     NO 
 RMS     Force            0.000367     0.000300     NO 
 Maximum Displacement     0.166729     0.001800     NO 
 RMS     Displacement     0.041956     0.001200     NO 
 Predicted change in Energy=-2.098008D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062057    3.307726    1.827586
      2          6           0       -4.045444    2.532550    0.486163
      3          6           0       -2.699112    1.950067    0.150855
      4          6           0       -2.310716    0.738916   -0.402043
      5          7           0       -1.499467    2.637871    0.383075
      6          6           0       -0.448378    1.874100   -0.020791
      7          7           0       -0.906567    0.700812   -0.511947
      8          6           0        4.112025    2.286960    2.563082
      9          6           0        4.667040    1.011009    1.870071
     10          6           0        3.848205    0.613538    0.672160
     11          6           0        2.619765   -0.018529    0.572930
     12          7           0        4.192220    0.927729   -0.650805
     13          6           0        3.202320    0.512668   -1.494664
     14          7           0        2.222579   -0.076411   -0.779130
     15          1           0       -3.737392    2.678078    2.664232
     16          1           0       -5.078775    3.651803    2.042403
     17          1           0       -3.429208    4.205793    1.797308
     18          1           0       -4.775973    1.716776    0.517936
     19          1           0       -4.367185    3.202847   -0.323576
     20          1           0       -2.937268   -0.080722   -0.715146
     21          1           0       -1.432806    3.557762    0.804706
     22          1           0        0.584537    2.172144    0.054065
     23          1           0        4.112984    3.147471    1.882850
     24          1           0        3.088670    2.126335    2.923070
     25          1           0        4.735576    2.542516    3.426393
     26          1           0        4.674543    0.183749    2.588803
     27          1           0        5.711352    1.173540    1.573966
     28          1           0        2.019363   -0.427753    1.369882
     29          1           0        5.053661    1.381923   -0.936709
     30          1           0        3.231990    0.625970   -2.566643
     31          8           0       -0.043838   -0.968602   -3.249614
     32          1           0        0.026865   -1.857220   -3.649181
     33          1           0       -0.422980   -0.321804   -3.875626
     34          6           0       -2.877940   -3.551924    2.497945
     35          1           0       -2.702604   -4.501313    3.018611
     36          1           0       -2.501087   -2.741714    3.135682
     37          1           0       -3.961970   -3.426191    2.399328
     38          6           0       -2.204518   -3.539754    1.111084
     39          1           0       -2.422698   -2.594588    0.594525
     40          1           0       -2.614271   -4.350201    0.493166
     41          6           0       -0.659021   -3.709167    1.237455
     42          1           0       -0.438282   -4.641358    1.770284
     43          1           0       -0.257084   -2.883413    1.837817
     44          6           0        0.029721   -3.698980   -0.108936
     45          8           0        0.159398   -2.616923   -0.799357
     46          7           0        0.505914   -4.857986   -0.597380
     47          1           0        0.970819   -4.892307   -1.499307
     48          1           0        0.424628   -5.723266   -0.074916
     49         30           0        0.350790   -0.703144   -1.251719
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549384   0.000000
     3  C    2.551918   1.504768   0.000000
     4  C    3.825863   2.648643   1.386879   0.000000
     5  N    3.016983   2.550239   1.402195   2.209201   0.000000
     6  C    4.304701   3.691807   2.258547   2.214113   1.360603
     7  N    4.714502   3.768824   2.283235   1.408959   2.214677
     8  C    8.270341   8.421295   7.233528   7.241548   6.030291
     9  C    9.026286   8.951964   7.622186   7.343407   6.548560
    10  C    8.435988   8.125693   6.702643   6.253154   5.725302
    11  C    7.568677   7.137264   5.687176   5.082710   4.905158
    12  N    8.940911   8.469194   7.012723   6.510431   6.032312
    13  C    8.462911   7.780339   6.292912   5.624818   5.490828
    14  N    7.598948   6.906211   5.403196   4.621442   4.750966
    15  H    1.096284   2.204554   2.815154   3.898435   3.195873
    16  H    1.094646   2.177702   3.483770   4.703443   4.073435
    17  H    1.099063   2.213277   2.886546   4.255280   2.860478
    18  H    2.180821   1.095522   2.121915   2.807145   3.406185
    19  H    2.175224   1.099315   2.139395   3.210324   3.007052
    20  H    4.383174   3.082269   2.220535   1.078150   3.265595
    21  H    2.832272   2.824608   2.148427   3.189493   1.014108
    22  H    5.101545   4.664046   3.292573   3.262617   2.160607
    23  H    8.176798   8.299928   7.130093   7.230892   5.831691
    24  H    7.329984   7.549775   6.419865   6.491123   5.269178
    25  H    8.974412   9.260203   8.145841   8.219497   6.938777
    26  H    9.309504   9.272331   7.964562   7.618872   7.000453
    27  H   10.006927   9.910867   8.565287   8.273276   7.453750
    28  H    7.151710   6.806337   5.422551   4.821869   4.770115
    29  H    9.718351   9.281282   7.849272   7.411705   6.801670
    30  H    8.927721   8.118849   6.657027   5.951458   5.927502
    31  O    7.759576   6.498226   5.208867   4.020325   5.321836
    32  H    8.566850   7.277007   6.030477   4.769498   6.228533
    33  H    7.677434   6.347816   5.153127   4.093220   5.296701
    34  C    6.993304   6.513920   5.984372   5.209893   6.684791
    35  H    8.015468   7.595507   7.060052   6.270124   7.704644
    36  H    6.383060   6.101053   5.564280   4.966541   6.125359
    37  H    6.758886   6.258894   5.962766   5.284168   6.848507
    38  C    7.131045   6.375924   5.595069   4.539587   6.260204
    39  H    6.248619   5.378902   4.574618   3.481083   5.317490
    40  H    7.906997   7.029976   6.310131   5.176163   7.077292
    41  C    7.820850   7.140821   6.113068   5.020109   6.459196
    42  H    8.736301   8.131760   7.154074   6.096914   7.485829
    43  H    7.266920   6.746206   5.672025   4.728176   5.843319
    44  C    8.341864   7.469476   6.278993   5.025782   6.537291
    45  O    7.734531   6.771286   5.470957   4.185807   5.635853
    46  N    9.665696   8.746939   7.561854   6.268722   7.821172
    47  H   10.180305   9.177880   7.937853   6.609322   8.145506
    48  H   10.262001   9.405043   8.287868   7.024878   8.591886
    49  Zn   6.711365   5.728596   4.278860   3.144058   4.154321
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351953   0.000000
     8  C    5.257769   6.095731   0.000000
     9  C    5.521575   6.069211   1.554463   0.000000
    10  C    4.530985   4.900773   2.538804   1.504482   0.000000
    11  C    3.653499   3.758913   3.391581   2.633222   1.385070
    12  N    4.777833   5.105722   3.490417   2.566556   1.402605
    13  C    4.165741   4.228957   4.521170   3.703403   2.263287
    14  N    3.393168   3.235277   4.508426   3.765121   2.285811
    15  H    4.321266   4.691617   7.859807   8.604899   8.109991
    16  H    5.371924   5.713175   9.306165  10.098732   9.528881
    17  H    4.198526   4.897067   7.819113   8.704089   8.193350
    18  H    4.363835   4.130998   9.138066   9.565400   8.695824
    19  H    4.149011   4.274523   9.003813   9.551621   8.671138
    20  H    3.240066   2.185368   8.126822   8.105598   6.960550
    21  H    2.117844   3.189462   5.954156   6.695451   6.047735
    22  H    1.077659   2.169926   4.330303   4.616594   3.669171
    23  H    5.104052   6.075943   1.096903   2.207172   2.820761
    24  H    4.608758   5.458331   1.096653   2.200911   2.816388
    25  H    6.261248   7.122932   1.095185   2.184570   3.477669
    26  H    5.992627   6.405528   2.177288   1.095897   2.130979
    27  H    6.401274   6.954952   2.185383   1.097581   2.144336
    28  H    3.649965   3.657322   3.629412   3.054574   2.217153
    29  H    5.599427   6.014038   3.735546   2.857459   2.152208
    30  H    4.645892   4.621151   5.463281   4.678895   3.296926
    31  O    4.320869   3.320552   7.852217   7.233423   5.747302
    32  H    5.226262   4.154162   8.512049   7.760162   6.275450
    33  H    4.436484   3.548794   8.296318   7.790875   6.308744
    34  C    6.456665   5.570594   9.108041   8.839757   8.119457
    35  H    7.413864   6.538554   9.629503   9.274507   8.636008
    36  H    5.956733   5.262953   8.327586   8.189429   7.592112
    37  H    6.804071   5.902809   9.892234   9.717441   8.961102
    38  C    5.803015   4.722426   8.715366   8.276703   7.353771
    39  H    4.923995   3.792439   8.390908   8.055540   7.044311
    40  H    6.610383   5.425794   9.673651   9.146362   8.150727
    41  C    5.727165   4.750748   7.776484   7.144732   6.270600
    42  H    6.757162   5.828091   8.326788   7.617317   6.869772
    43  H    5.111257   4.334731   6.807928   6.278102   5.517320
    44  C    5.594244   4.516328   7.722458   6.899652   5.812808
    45  O    4.598352   3.496606   7.139841   6.372329   5.119428
    46  N    6.823790   5.736082   8.604813   7.605813   6.536070
    47  H    7.069964   5.981842   8.826780   7.737176   6.580954
    48  H    7.647551   6.575093   9.204327   8.193381   7.241138
    49  Zn   2.965812   2.024673   6.135171   5.595884   4.203198
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205798   0.000000
    13  C    2.212800   1.365385   0.000000
    14  N    1.410380   2.214554   1.348664   0.000000
    15  H    7.215170   8.771086   8.375262   7.413853   0.000000
    16  H    8.654375  10.031216   9.536327   8.670087   1.770344
    17  H    7.478908   8.650152   8.273658   7.544402   1.783380
    18  H    7.596792   9.078383   8.315864   7.340139   2.570864
    19  H    7.745867   8.862655   8.118246   7.374691   3.098228
    20  H    5.704702   7.200744   6.217258   5.160246   4.435242
    21  H    5.409890   6.377813   6.003673   5.392364   3.089142
    22  H    3.034867   3.880823   3.464853   2.904031   5.074250
    23  H    3.737532   3.369413   4.379394   4.588375   7.903119
    24  H    3.216127   3.927730   4.704595   4.394143   6.853214
    25  H    4.379253   4.418859   5.539671   5.555209   8.508258
    26  H    2.885614   3.358750   4.353197   4.174060   8.774282
    27  H    3.461360   2.705142   4.018518   4.389872   9.629698
    28  H    1.078462   3.262180   3.238735   2.187005   6.667965
    29  H    3.188123   1.014945   2.119995   3.188509   9.587982
    30  H    3.262993   2.164148   1.078359   2.169667   8.952402
    31  O    4.754920   5.319217   3.976374   3.469286   7.868557
    32  H    5.284897   5.839211   4.510192   4.028602   8.636998
    33  H    5.398141   5.767224   4.416800   4.080134   7.921765
    34  C    6.812879   8.942543   8.332550   6.988111   6.291203
    35  H    7.375928   9.511977   8.965366   7.632825   7.262233
    36  H    6.340865   8.520719   8.034921   6.688992   5.578966
    37  H    7.633290   9.733999   9.055652   7.718307   6.114140
    38  C    5.996861   7.998807   7.241957   5.930164   6.589645
    39  H    5.662418   7.597019   6.757261   5.459555   5.814905
    40  H    6.794474   8.688702   7.837838   6.578688   7.441212
    41  C    4.981249   6.971433   6.340215   5.056397   7.232494
    42  H    5.670613   7.636618   7.104776   5.866722   8.078206
    43  H    4.252500   6.365088   5.882710   4.569070   6.612541
    44  C    4.551812   6.247116   5.451936   4.287283   7.908760
    45  O    3.832523   5.371246   4.420087   3.272817   7.430912
    46  N    5.409098   6.860481   6.076154   5.083644   9.243161
    47  H    5.546792   6.705982   5.847510   5.027764   9.839362
    48  H    6.146735   7.665646   6.972670   5.967873   9.767698
    49  Zn   2.991035   4.216329   3.109412   2.029712   6.593980
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.757284   0.000000
    18  H    2.481939   3.105765   0.000000
    19  H    2.511131   2.526629   1.756034   0.000000
    20  H    5.110956   4.992859   2.851723   3.602751   0.000000
    21  H    3.851471   2.321815   3.827301   3.163790   4.220417
    22  H    6.181907   4.825430   5.399778   5.071934   4.250906
    23  H    9.206967   7.616562   9.106231   8.762685   8.177827
    24  H    8.355225   6.933557   8.234381   8.203010   7.376967
    25  H    9.973335   8.490235   9.980507   9.867044   9.105287
    26  H   10.365961   9.081524   9.795454   9.967434   8.302149
    27  H   11.080977   9.632978  10.554350  10.454457   9.033927
    28  H    8.214537   7.165149   7.176448   7.539035   5.388502
    29  H   10.802486   9.349232   9.942325   9.614782   8.126707
    30  H    9.973354   8.731023   8.650547   8.331814   6.479753
    31  O    8.643158   7.981636   6.618065   6.682366   3.947632
    32  H    9.423960   8.852616   7.294214   7.481417   4.533276
    33  H    8.514050   7.856126   6.512122   6.371576   4.045788
    34  C    7.546183   7.808774   5.939879   7.470325   4.730403
    35  H    8.548244   8.822314   7.015473   8.561257   5.791168
    36  H    6.979742   7.135860   5.648525   7.126471   4.701065
    37  H    7.174444   7.674206   5.536456   7.177921   4.684242
    38  C    7.800462   7.871739   5.881779   7.224822   3.979566
    39  H    6.940353   6.978892   4.912396   6.183380   2.880893
    40  H    8.515045   8.693097   6.440635   7.796686   4.448910
    41  C    8.623575   8.404401   6.848932   7.997702   4.708362
    42  H    9.507089   9.339081   7.798064   9.019538   5.763826
    43  H    8.124015   7.766650   6.582111   7.655529   4.642853
    44  C    9.206466   8.836481   7.267605   8.186213   4.718295
    45  O    8.649334   8.134508   6.698813   7.388237   4.003592
    46  N   10.515404  10.167193   8.507042   9.423328   5.889960
    47  H   11.051838  10.630303   8.987484   9.767710   6.248152
    48  H   11.075306  10.814041   9.096810  10.134041   6.599283
    49  Zn   7.700453   6.905260   5.938972   6.194958   3.389195
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.559897   0.000000
    23  H    5.664496   4.092145   0.000000
    24  H    5.194246   3.808408   1.781571   0.000000
    25  H    6.778856   5.361053   1.770907   1.771677   0.000000
    26  H    7.201852   5.206415   3.097961   2.529895   2.503810
    27  H    7.570685   5.439811   2.558631   3.099413   2.501543
    28  H    5.302945   3.248009   4.174759   3.174772   4.519906
    29  H    7.059819   4.645336   3.457159   4.394683   4.526015
    30  H    6.459236   4.033333   5.189616   5.692855   6.469189
    31  O    6.233355   4.601460   7.782250   7.582432   8.929715
    32  H    7.161688   5.500982   8.505684   8.272717   9.570443
    33  H    6.162491   4.762073   8.109925   8.034136   9.387998
    34  C    7.450041   7.122236   9.702228   8.247653   9.796419
    35  H    8.453547   8.008049  10.307574   8.801915  10.252236
    36  H    6.801329   6.569889   8.944161   7.415423   8.965316
    37  H    7.597045   7.583689  10.425193   8.989792  10.598473
    38  C    7.145918   6.443749   9.231762   7.962770   9.514177
    39  H    6.235020   5.661916   8.794666   7.621313   9.254739
    40  H    8.001800   7.277786  10.168691   8.965127  10.494457
    41  C    7.320811   6.126718   8.378666   7.137196   8.542638
    42  H    8.315466   7.100378   9.021781   7.718158   9.006639
    43  H    6.628603   5.426671   7.447891   6.121227   7.542608
    44  C    7.458823   5.899533   8.216699   7.244621   8.579038
    45  O    6.575323   4.883056   7.486876   6.703402   8.088151
    46  N    8.749246   7.060686   9.124135   8.236804   9.425933
    47  H    9.082377   7.243524   9.270934   8.561779   9.680522
    48  H    9.505855   7.898082   9.804426   8.814832   9.958242
    49  Zn   5.056226   3.166542   6.229516   5.738537   7.186473
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756290   0.000000
    28  H    2.984909   4.029464   0.000000
    29  H    3.742804   2.603742   4.219272   0.000000
    30  H    5.371698   4.857131   4.251710   2.558639   0.000000
    31  O    7.594612   7.808836   5.088129   6.071161   3.706772
    32  H    8.042320   8.293381   5.586092   6.566447   4.196540
    33  H    8.247979   8.340512   5.787195   6.444650   3.996313
    34  C    8.426357   9.846811   5.917477   9.952386   8.968617
    35  H    8.749676  10.251128   6.450517  10.507934   9.628266
    36  H    7.768338   9.231053   5.376517   9.521711   8.759337
    37  H    9.362527  10.742993   6.769544  10.748428   9.635037
    38  C    7.960503   9.224446   5.252875   9.005416   7.773967
    39  H    7.878269   9.017809   5.002825   8.605420   7.234672
    40  H    8.836018  10.049670   6.133905   9.679823   8.264592
    41  C    6.740018   8.033413   4.237801   7.954931   6.957338
    42  H    7.077613   8.465789   4.894364   8.588897   7.747553
    43  H    5.855972   7.221545   3.381041   7.354937   6.624853
    44  C    6.627801   7.671672   4.104449   7.193105   5.916083
    45  O    6.301581   7.129129   3.599657   6.321665   4.804215
    46  N    7.276559   8.257762   5.078150   7.728752   6.432982
    47  H    7.496436   8.289280   5.409615   7.506802   6.058339
    48  H    7.749193   8.845010   5.716036   8.523752   7.375824
    49  Zn   5.850729   6.343664   3.119739   5.154002   3.434660
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976880   0.000000
    33  H    0.976723   1.615902   0.000000
    34  C    6.909422   7.006930   7.555323   0.000000
    35  H    7.670706   7.674678   8.378275   1.096893   0.000000
    36  H    7.067815   7.294329   7.702788   1.097801   1.774966
    37  H    7.300825   7.413294   7.844534   1.095744   1.767880
    38  C    5.504094   5.519974   6.196480   1.541761   2.193478
    39  H    4.804187   4.955110   5.398766   2.178702   3.096795
    40  H    5.661337   5.509047   6.333726   2.173915   2.531504
    41  C    5.293670   5.270613   6.137878   2.556787   2.824224
    42  H    6.232503   6.110515   7.108803   2.769167   2.589419
    43  H    5.440030   5.589352   6.263609   2.784162   3.161083
    44  C    4.162239   3.990667   5.079194   3.907934   4.229763
    45  O    2.960072   2.952324   3.882032   4.579502   5.130191
    46  N    4.739608   4.306690   5.673332   4.768365   4.847391
    47  H    4.414585   3.837286   5.336578   5.708555   5.835966
    48  H    5.736287   5.280142   6.658801   4.716067   4.565376
    49  Zn   2.053724   2.680418   2.762069   5.709660   6.479585
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773387   0.000000
    38  C    2.196320   2.181996   0.000000
    39  H    2.546619   2.513610   1.098988   0.000000
    40  H    3.095631   2.510685   1.098428   1.768941   0.000000
    41  C    2.816458   3.512761   1.559881   2.183163   2.188126
    42  H    3.118994   3.780040   2.183498   3.083761   2.539829
    43  H    2.596167   3.786302   2.179776   2.513778   3.084783
    44  C    4.224796   4.722224   2.550613   2.780090   2.788783
    45  O    4.751661   5.279410   3.176397   2.934386   3.516832
    46  N    5.239887   5.567071   3.464538   3.888493   3.344054
    47  H    6.177565   6.456103   4.327390   4.602131   4.137234
    48  H    5.268529   5.535402   3.617558   4.282994   3.382740
    49  Zn   5.615894   6.272561   4.489855   3.831242   5.013705
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096180   0.000000
    43  H    1.097204   1.768548   0.000000
    44  C    1.512362   2.153734   2.130083   0.000000
    45  O    2.451818   3.325449   2.683125   1.290094   0.000000
    46  N    2.458349   2.558176   3.226653   1.344854   2.276671
    47  H    3.397951   3.569141   4.084091   2.059812   2.515096
    48  H    2.636893   2.306491   3.491137   2.062726   3.200707
    49  Zn   4.031363   5.026397   3.829924   3.222433   1.975807
                   46         47         48         49
    46  N    0.000000
    47  H    1.015277   0.000000
    48  H    1.014043   1.737155   0.000000
    49  Zn   4.208912   4.242031   5.156737   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.676392   -4.455546    0.925581
      2          6           0        3.708932   -3.488587   -0.284593
      3          6           0        2.458992   -2.661914   -0.420936
      4          6           0        2.242715   -1.334695   -0.760266
      5          7           0        1.178465   -3.185421   -0.192154
      6          6           0        0.244978   -2.216417   -0.394326
      7          7           0        0.859788   -1.065393   -0.747781
      8          6           0       -4.163240   -2.321201    2.469372
      9          6           0       -4.541140   -0.883505    2.014866
     10          6           0       -3.739384   -0.435385    0.823295
     11          6           0       -2.431891    0.008705    0.715294
     12          7           0       -4.206623   -0.484329   -0.498292
     13          6           0       -3.212920   -0.100108   -1.352226
     14          7           0       -2.109961    0.213868   -0.642441
     15          1           0        3.508497   -3.920940    1.867837
     16          1           0        4.633773   -4.980381    1.004439
     17          1           0        2.904313   -5.230407    0.818694
     18          1           0        4.563811   -2.809236   -0.196083
     19          1           0        3.868856   -4.066588   -1.205914
     20          1           0        2.975760   -0.582205   -1.002774
     21          1           0        0.986682   -4.138335    0.096966
     22          1           0       -0.816674   -2.360681   -0.278438
     23          1           0       -4.344723   -3.055484    1.674962
     24          1           0       -3.108203   -2.376972    2.763370
     25          1           0       -4.768912   -2.608881    3.335300
     26          1           0       -4.371195   -0.186343    2.843163
     27          1           0       -5.613409   -0.836284    1.785318
     28          1           0       -1.727216    0.192637    1.510708
     29          1           0       -5.145984   -0.751356   -0.774716
     30          1           0       -3.323086   -0.040032   -2.423260
     31          8           0        0.124308    1.120281   -3.136915
     32          1           0        0.176981    2.060295   -3.397480
     33          1           0        0.355300    0.527952   -3.878384
     34          6           0        3.672913    2.316796    2.669622
     35          1           0        3.686058    3.189551    3.333926
     36          1           0        3.206204    1.484955    3.213120
     37          1           0        4.714105    2.043317    2.465211
     38          6           0        2.927035    2.622974    1.355488
     39          1           0        2.957014    1.747141    0.692320
     40          1           0        3.427337    3.446936    0.828866
     41          6           0        1.440172    3.005468    1.631472
     42          1           0        1.406495    3.866508    2.309031
     43          1           0        0.944038    2.168091    2.137938
     44          6           0        0.681887    3.309657    0.358793
     45          8           0        0.336763    2.380447   -0.466920
     46          7           0        0.374359    4.589446    0.082752
     47          1           0       -0.130339    4.833915   -0.763595
     48          1           0        0.626546    5.340526    0.715654
     49         30           0       -0.191515    0.612061   -1.172290
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978733      0.1726960      0.1240176
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1934.6171222193 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12429 LenP2D=   47925.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.81D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999971   -0.004055   -0.002388    0.005919 Ang=  -0.87 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08753021     A.U. after   10 cycles
            NFock= 10  Conv=0.83D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12429 LenP2D=   47925.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000059097    0.000017472    0.000382750
      3        6          -0.000096022   -0.000906523    0.001027390
      4        6          -0.000091543    0.000285159   -0.000589041
      5        7           0.000004498    0.000431595   -0.000546638
      6        6          -0.000767147    0.000002010   -0.000040940
      7        7           0.000685934    0.001871241    0.000298401
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000045577   -0.000057442    0.000074384
     10        6           0.000501101   -0.000239515   -0.000376106
     11        6           0.000267034    0.000072289   -0.000336489
     12        7          -0.000265445    0.000860657    0.000083585
     13        6           0.000885519   -0.002289991   -0.000319161
     14        7          -0.000033712    0.002413309    0.001607144
     15        1          -0.000007437   -0.000010670   -0.000014654
     16        1           0.000020873   -0.000058118    0.000005300
     17        1          -0.000004683   -0.000014621    0.000022213
     18        1           0.000015335    0.000067167   -0.000007924
     19        1           0.000034934   -0.000033092   -0.000106965
     20        1           0.000111049    0.000125466   -0.000293406
     21        1          -0.000057634    0.000054912   -0.000136189
     22        1          -0.000048137   -0.000027494   -0.000160866
     23        1          -0.000026101   -0.000013937   -0.000001624
     24        1          -0.000034258    0.000003282    0.000008531
     25        1          -0.000023164   -0.000013052   -0.000008954
     26        1           0.000064642   -0.000039928    0.000005840
     27        1          -0.000034123    0.000106664    0.000017178
     28        1          -0.000041841    0.000053512   -0.000028837
     29        1          -0.000051854    0.000180475    0.000063724
     30        1          -0.000068724    0.000108935    0.000032471
     31        8          -0.000006354    0.000348456   -0.000273409
     32        1          -0.000228406    0.000138913   -0.000468898
     33        1           0.000193171    0.000063212   -0.000032173
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000003568    0.000007265    0.000021943
     36        1           0.000013846    0.000050585   -0.000008032
     37        1          -0.000015366   -0.000036932    0.000058981
     38        6           0.000143299    0.000082084    0.000252843
     39        1          -0.000155287    0.000020540   -0.000023016
     40        1           0.000061795    0.000085565    0.000002081
     41        6          -0.000718490   -0.000318184   -0.000327690
     42        1           0.000002600    0.000014411    0.000017700
     43        1           0.000029104    0.000088592   -0.000126362
     44        6           0.001837897    0.001025039    0.000868275
     45        8          -0.000235802   -0.000691645   -0.000878839
     46        7          -0.000143500   -0.000097878   -0.000009836
     47        1          -0.000189335    0.000003954   -0.000207875
     48        1          -0.000225718   -0.000011967   -0.000138713
     49       30          -0.001104887   -0.003676419    0.000702700
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003676419 RMS     0.000566690

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001423281 RMS     0.000269017
 Search for a local minimum.
 Step number  11 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11
 DE= -2.93D-04 DEPred=-2.10D-04 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 2.03D-01 DXNew= 5.0454D+00 6.0834D-01
 Trust test= 1.40D+00 RLast= 2.03D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00128   0.00223   0.00230   0.00230   0.00235
     Eigenvalues ---    0.00516   0.00606   0.00784   0.00940   0.01153
     Eigenvalues ---    0.01440   0.01490   0.01560   0.01868   0.01877
     Eigenvalues ---    0.01896   0.01933   0.02080   0.02094   0.02161
     Eigenvalues ---    0.02226   0.02271   0.02289   0.02409   0.02607
     Eigenvalues ---    0.02826   0.03186   0.03496   0.03618   0.03934
     Eigenvalues ---    0.04004   0.04122   0.04434   0.04769   0.05195
     Eigenvalues ---    0.05304   0.05348   0.05355   0.05362   0.05393
     Eigenvalues ---    0.05473   0.05554   0.05570   0.05736   0.06065
     Eigenvalues ---    0.07300   0.07982   0.08841   0.09251   0.09332
     Eigenvalues ---    0.09555   0.10802   0.11891   0.12099   0.12393
     Eigenvalues ---    0.12862   0.12926   0.13105   0.15377   0.15793
     Eigenvalues ---    0.15889   0.15990   0.15994   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16001   0.16003
     Eigenvalues ---    0.16011   0.16021   0.16044   0.16139   0.18945
     Eigenvalues ---    0.20622   0.21960   0.22105   0.22242   0.22768
     Eigenvalues ---    0.23016   0.23546   0.24043   0.24471   0.24827
     Eigenvalues ---    0.24897   0.25683   0.27233   0.27344   0.27744
     Eigenvalues ---    0.28360   0.30317   0.31849   0.32053   0.33435
     Eigenvalues ---    0.33554   0.33838   0.33857   0.33866   0.33929
     Eigenvalues ---    0.33947   0.33955   0.33966   0.34047   0.34075
     Eigenvalues ---    0.34123   0.34164   0.34173   0.34178   0.34195
     Eigenvalues ---    0.34221   0.36183   0.36269   0.36337   0.36409
     Eigenvalues ---    0.39535   0.40208   0.42703   0.43105   0.44938
     Eigenvalues ---    0.45093   0.45131   0.45170   0.45367   0.45642
     Eigenvalues ---    0.50263   0.50710   0.51351   0.51764   0.53420
     Eigenvalues ---    0.53703   0.56323   0.702631000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    11   10    9    8    7
 RFO step:  Lambda=-8.51549497D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.23322   -0.22753   -0.12598   -0.04900    0.16928
 Iteration  1 RMS(Cart)=  0.05733370 RMS(Int)=  0.00094309
 Iteration  2 RMS(Cart)=  0.00181902 RMS(Int)=  0.00012807
 Iteration  3 RMS(Cart)=  0.00000034 RMS(Int)=  0.00012807
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00001   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25070  -0.00014   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00005   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00010   0.00000   0.00000   0.00000   7.77060
    Y8        4.32173   0.00008   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352   0.00006   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00010   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216   0.00011   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00008   0.00000   0.00000   0.00000   4.72043
    R1        2.92791   0.00008   0.00007   0.00003   0.00010   2.92801
    R2        2.07168  -0.00001   0.00010   0.00058   0.00065   2.07233
    R3        2.06858  -0.00004  -0.00003  -0.00043  -0.00041   2.06818
    R4        2.07693  -0.00002   0.00002   0.00011   0.00010   2.07703
    R5        2.84360   0.00002   0.00055   0.00282   0.00331   2.84691
    R6        2.07024  -0.00006   0.00003   0.00006   0.00009   2.07033
    R7        2.07740   0.00005  -0.00010  -0.00033  -0.00043   2.07697
    R8        2.62082  -0.00007   0.00011   0.00024   0.00037   2.62119
    R9        2.64976  -0.00007   0.00008   0.00016   0.00020   2.64996
   R10        2.66255   0.00011   0.00019   0.00143   0.00162   2.66417
   R11        2.03741  -0.00007  -0.00003  -0.00014  -0.00017   2.03724
   R12        2.57117  -0.00001  -0.00014  -0.00050  -0.00071   2.57046
   R13        1.91639  -0.00001   0.00008   0.00024   0.00032   1.91671
   R14        2.55482  -0.00023   0.00016   0.00008   0.00024   2.55506
   R15        2.03648  -0.00006  -0.00016  -0.00050  -0.00066   2.03582
   R16        3.82608   0.00140   0.00461   0.00443   0.00900   3.83507
   R17        2.93751  -0.00005  -0.00005  -0.00061  -0.00056   2.93695
   R18        2.07285  -0.00001  -0.00004   0.00006  -0.00004   2.07281
   R19        2.07237   0.00003   0.00018   0.00053   0.00074   2.07312
   R20        2.06960  -0.00002  -0.00009  -0.00032  -0.00044   2.06916
   R21        2.84306  -0.00010   0.00003   0.00000   0.00005   2.84311
   R22        2.07095   0.00003  -0.00002   0.00008   0.00006   2.07101
   R23        2.07413  -0.00002   0.00002  -0.00009  -0.00007   2.07405
   R24        2.61740   0.00006   0.00021   0.00055   0.00085   2.61826
   R25        2.65054  -0.00018  -0.00001  -0.00006  -0.00012   2.65041
   R26        2.66523  -0.00038   0.00038   0.00007   0.00051   2.66574
   R27        2.03800  -0.00002  -0.00001   0.00000  -0.00001   2.03798
   R28        2.58020   0.00010  -0.00009  -0.00036  -0.00051   2.57970
   R29        1.91797   0.00002   0.00003   0.00009   0.00012   1.91809
   R30        2.54861   0.00007  -0.00001   0.00026   0.00026   2.54887
   R31        2.03780  -0.00002  -0.00005  -0.00020  -0.00025   2.03756
   R32        3.83560   0.00142   0.00498   0.00734   0.01237   3.84797
   R33        1.84604   0.00005  -0.00012  -0.00031  -0.00043   1.84561
   R34        1.84574  -0.00001   0.00001   0.00015   0.00017   1.84591
   R35        3.88098   0.00069   0.00238   0.01500   0.01738   3.89836
   R36        2.07283   0.00000   0.00003   0.00022   0.00022   2.07305
   R37        2.07454   0.00004   0.00011   0.00024   0.00042   2.07497
   R38        2.07066   0.00001  -0.00009   0.00004  -0.00012   2.07054
   R39        2.91351   0.00004  -0.00012  -0.00077  -0.00083   2.91268
   R40        2.07679   0.00006  -0.00007   0.00005  -0.00002   2.07676
   R41        2.07573  -0.00009  -0.00003  -0.00039  -0.00042   2.07531
   R42        2.94775   0.00004   0.00011   0.00157   0.00177   2.94952
   R43        2.07148   0.00000   0.00013   0.00033   0.00046   2.07194
   R44        2.07342   0.00001  -0.00025  -0.00132  -0.00157   2.07184
   R45        2.85795   0.00015   0.00011   0.00098   0.00112   2.85908
   R46        2.43793  -0.00058  -0.00006  -0.00107  -0.00110   2.43683
   R47        2.54141   0.00002   0.00070   0.00199   0.00270   2.54410
   R48        3.73373  -0.00027   0.00023  -0.00065  -0.00033   3.73341
   R49        1.91860   0.00010  -0.00009  -0.00027  -0.00036   1.91824
   R50        1.91626  -0.00004  -0.00005  -0.00023  -0.00027   1.91599
    A1        1.95002  -0.00004   0.00005   0.00022   0.00028   1.95031
    A2        1.91466  -0.00002   0.00032   0.00100   0.00130   1.91595
    A3        1.95928   0.00004  -0.00063  -0.00163  -0.00224   1.95704
    A4        1.88161   0.00000  -0.00025  -0.00161  -0.00187   1.87974
    A5        1.89632   0.00000   0.00023   0.00177   0.00204   1.89836
    A6        1.85811   0.00001   0.00029   0.00024   0.00051   1.85862
    A7        1.97815   0.00006   0.00055   0.00395   0.00435   1.98250
    A8        1.91803  -0.00003   0.00038   0.00080   0.00120   1.91923
    A9        1.90659   0.00006  -0.00052  -0.00129  -0.00176   1.90483
   A10        1.89108   0.00001   0.00076   0.00218   0.00296   1.89405
   A11        1.91108  -0.00010  -0.00110  -0.00518  -0.00623   1.90484
   A12        1.85484  -0.00001  -0.00011  -0.00075  -0.00088   1.85396
   A13        2.31508   0.00038   0.00091   0.00233   0.00330   2.31837
   A14        2.13968  -0.00030  -0.00085  -0.00191  -0.00290   2.13677
   A15        1.82843  -0.00007  -0.00007  -0.00039  -0.00049   1.82794
   A16        1.91114   0.00015   0.00008  -0.00005  -0.00006   1.91108
   A17        2.23563   0.00003   0.00026   0.00183   0.00210   2.23773
   A18        2.13642  -0.00019  -0.00028  -0.00178  -0.00204   2.13437
   A19        1.91390  -0.00007   0.00005   0.00089   0.00092   1.91483
   A20        2.17735  -0.00001  -0.00010  -0.00085  -0.00094   2.17641
   A21        2.19177   0.00008   0.00013  -0.00009   0.00006   2.19182
   A22        1.91048   0.00022   0.00012  -0.00020  -0.00008   1.91040
   A23        2.17071  -0.00004   0.00009   0.00095   0.00102   2.17173
   A24        2.20197  -0.00019  -0.00020  -0.00069  -0.00091   2.20105
   A25        1.86079  -0.00023  -0.00018  -0.00006  -0.00026   1.86053
   A26        2.29983  -0.00081   0.00194  -0.00924  -0.00718   2.29265
   A27        2.12240   0.00104  -0.00168   0.00933   0.00745   2.12986
   A28        1.94674   0.00000  -0.00014  -0.00029  -0.00043   1.94631
   A29        1.93832   0.00000  -0.00004  -0.00004  -0.00013   1.93819
   A30        1.91737   0.00001   0.00017   0.00029   0.00044   1.91782
   A31        1.89577  -0.00001  -0.00009  -0.00021  -0.00028   1.89549
   A32        1.88104   0.00001   0.00012   0.00044   0.00063   1.88166
   A33        1.88254  -0.00001  -0.00001  -0.00018  -0.00020   1.88234
   A34        1.95790  -0.00039   0.00036  -0.00012   0.00026   1.95816
   A35        1.90676   0.00005  -0.00018  -0.00053  -0.00067   1.90609
   A36        1.91606   0.00012  -0.00010  -0.00040  -0.00055   1.91550
   A37        1.90339   0.00013  -0.00035  -0.00007  -0.00043   1.90295
   A38        1.92002   0.00015   0.00008   0.00051   0.00058   1.92060
   A39        1.85688  -0.00004   0.00019   0.00064   0.00083   1.85772
   A40        2.29204  -0.00045  -0.00002  -0.00235  -0.00222   2.28983
   A41        2.16319   0.00035   0.00028   0.00201   0.00217   2.16536
   A42        1.82573   0.00009  -0.00011   0.00023   0.00008   1.82581
   A43        1.91471   0.00011   0.00003  -0.00031  -0.00035   1.91436
   A44        2.23189  -0.00002  -0.00014  -0.00001  -0.00012   2.23177
   A45        2.13656  -0.00009   0.00010   0.00035   0.00049   2.13705
   A46        1.91456  -0.00023   0.00008  -0.00003   0.00002   1.91457
   A47        2.18232   0.00006  -0.00002  -0.00038  -0.00040   2.18192
   A48        2.18620   0.00017   0.00003   0.00030   0.00033   2.18653
   A49        1.90875   0.00018   0.00017   0.00030   0.00043   1.90918
   A50        2.16820  -0.00007   0.00007   0.00063   0.00061   2.16880
   A51        2.20594  -0.00009  -0.00023  -0.00041  -0.00074   2.20520
   A52        1.86096  -0.00014  -0.00022   0.00000  -0.00033   1.86062
   A53        2.08930   0.00071   0.00072   0.01385   0.01477   2.10407
   A54        2.32029  -0.00055  -0.00034  -0.01025  -0.01096   2.30933
   A55        1.94800  -0.00032  -0.00111  -0.00290  -0.00426   1.94374
   A56        2.09622   0.00066   0.00079   0.01094   0.01148   2.10770
   A57        2.23002  -0.00033   0.00000  -0.00270  -0.00294   2.22707
   A58        1.88406   0.00001   0.00022   0.00058   0.00078   1.88484
   A59        1.87567  -0.00005  -0.00004  -0.00061  -0.00057   1.87510
   A60        1.94335   0.00002   0.00001   0.00088   0.00089   1.94424
   A61        1.88305  -0.00001  -0.00002  -0.00016  -0.00018   1.88287
   A62        1.94635  -0.00006  -0.00007  -0.00048  -0.00061   1.94574
   A63        1.92864   0.00009  -0.00011  -0.00022  -0.00031   1.92833
   A64        1.92078  -0.00006  -0.00024  -0.00042  -0.00066   1.92012
   A65        1.91481   0.00001   0.00026   0.00067   0.00082   1.91563
   A66        1.93802   0.00003  -0.00033  -0.00095  -0.00112   1.93690
   A67        1.87138  -0.00003  -0.00019  -0.00136  -0.00152   1.86986
   A68        1.90517   0.00012   0.00022   0.00221   0.00239   1.90756
   A69        1.91244  -0.00008   0.00028  -0.00015   0.00009   1.91253
   A70        1.90843  -0.00017  -0.00101  -0.00365  -0.00466   1.90376
   A71        1.90238  -0.00008  -0.00002  -0.00064  -0.00059   1.90179
   A72        1.95881   0.00049   0.00005  -0.00047  -0.00056   1.95826
   A73        1.87577   0.00009   0.00044   0.00288   0.00330   1.87907
   A74        1.92491  -0.00014   0.00015   0.00012   0.00027   1.92518
   A75        1.89149  -0.00022   0.00042   0.00198   0.00247   1.89396
   A76        2.12688   0.00015   0.00077   0.00314   0.00423   2.13111
   A77        2.07007   0.00001  -0.00094  -0.00280  -0.00397   2.06610
   A78        2.08618  -0.00017   0.00001  -0.00045  -0.00055   2.08564
   A79        2.11054  -0.00007  -0.00021  -0.00024  -0.00046   2.11008
   A80        2.11749   0.00004   0.00045   0.00145   0.00190   2.11939
   A81        2.05507   0.00003  -0.00033  -0.00104  -0.00137   2.05370
   A82        1.84784  -0.00051   0.00165  -0.00498  -0.00352   1.84432
   A83        1.90260  -0.00035   0.00437   0.00106   0.00540   1.90800
   A84        2.12686   0.00064  -0.00401   0.00494   0.00070   2.12756
   A85        2.03043  -0.00001  -0.01022  -0.03303  -0.04347   1.98696
   A86        1.91252   0.00012   0.00323   0.01548   0.01922   1.93174
   A87        1.64979   0.00019   0.00298   0.01369   0.01696   1.66676
   A88        2.92039  -0.00047  -0.00929  -0.02593  -0.03563   2.88475
   A89        3.41972   0.00039   0.00947   0.02494   0.03380   3.45352
    D1       -0.99573  -0.00003  -0.00315  -0.00623  -0.00942  -1.00515
    D2        1.12287   0.00000  -0.00152  -0.00013  -0.00170   1.12117
    D3       -3.13174   0.00001  -0.00174  -0.00133  -0.00309  -3.13482
    D4       -3.08137   0.00001  -0.00309  -0.00502  -0.00812  -3.08949
    D5       -0.96277   0.00004  -0.00146   0.00108  -0.00039  -0.96316
    D6        1.06581   0.00004  -0.00168  -0.00012  -0.00178   1.06403
    D7        1.13969  -0.00003  -0.00327  -0.00496  -0.00820   1.13149
    D8       -3.02489   0.00000  -0.00164   0.00114  -0.00047  -3.02537
    D9       -0.99631   0.00001  -0.00186  -0.00006  -0.00186  -0.99818
   D10        2.44187   0.00011   0.00853   0.04666   0.05520   2.49707
   D11       -0.69721  -0.00011   0.01064   0.02430   0.03495  -0.66226
   D12        0.30822   0.00010   0.00713   0.04145   0.04859   0.35680
   D13       -2.83087  -0.00012   0.00925   0.01909   0.02834  -2.80253
   D14       -1.70780   0.00016   0.00743   0.04393   0.05135  -1.65645
   D15        1.43630  -0.00006   0.00955   0.02156   0.03110   1.46740
   D16        3.13526   0.00043  -0.00645   0.00097  -0.00549   3.12977
   D17       -0.00845   0.00000   0.00145  -0.00216  -0.00070  -0.00915
   D18       -0.00852   0.00062  -0.00830   0.02045   0.01218   0.00366
   D19        3.13096   0.00020  -0.00039   0.01732   0.01697  -3.13526
   D20       -3.13723  -0.00033   0.00493  -0.00061   0.00423  -3.13299
   D21        0.02282  -0.00009   0.00035   0.00177   0.00208   0.02490
   D22        0.00627  -0.00050   0.00653  -0.01763  -0.01113  -0.00485
   D23       -3.11687  -0.00025   0.00195  -0.01524  -0.01328  -3.13015
   D24        0.00777  -0.00053   0.00715  -0.01611  -0.00898  -0.00121
   D25       -3.11418  -0.00059   0.00791  -0.01774  -0.00977  -3.12396
   D26       -3.13185  -0.00013  -0.00022  -0.01319  -0.01343   3.13790
   D27        0.02938  -0.00019   0.00053  -0.01483  -0.01423   0.01515
   D28       -0.00162   0.00019  -0.00229   0.00822   0.00594   0.00431
   D29       -3.13579   0.00021  -0.00477   0.00116  -0.00356  -3.13934
   D30        3.12133  -0.00006   0.00233   0.00579   0.00810   3.12943
   D31       -0.01283  -0.00004  -0.00015  -0.00126  -0.00139  -0.01423
   D32       -0.00370   0.00021  -0.00292   0.00471   0.00180  -0.00190
   D33        3.12070   0.00024  -0.00374   0.00590   0.00231   3.12301
   D34        3.13030   0.00018  -0.00038   0.01193   0.01150  -3.14138
   D35       -0.02849   0.00021  -0.00121   0.01312   0.01201  -0.01648
   D36       -3.00134   0.00005  -0.00015   0.00837   0.00811  -2.99323
   D37        1.08520   0.00059   0.00858   0.05103   0.05962   1.14482
   D38       -0.80331   0.00025   0.00306   0.02952   0.03274  -0.77057
   D39        0.16234   0.00000   0.00078   0.00666   0.00732   0.16966
   D40       -2.03430   0.00054   0.00951   0.04932   0.05883  -1.97547
   D41        2.36038   0.00020   0.00400   0.02781   0.03195   2.39232
   D42       -1.05526  -0.00001   0.00093   0.00305   0.00402  -1.05123
   D43        3.11517   0.00004   0.00127   0.00358   0.00486   3.12003
   D44        1.08515   0.00000   0.00120   0.00333   0.00455   1.08970
   D45        1.06215  -0.00002   0.00069   0.00256   0.00328   1.06542
   D46       -1.05061   0.00003   0.00102   0.00309   0.00411  -1.04650
   D47       -3.08063  -0.00002   0.00096   0.00284   0.00380  -3.07683
   D48       -3.13988  -0.00002   0.00075   0.00249   0.00323  -3.13665
   D49        1.03055   0.00003   0.00109   0.00302   0.00406   1.03461
   D50       -0.99947  -0.00002   0.00103   0.00277   0.00376  -0.99572
   D51       -1.33949   0.00023   0.00125   0.02298   0.02415  -1.31534
   D52        1.71899   0.00005   0.00391   0.02092   0.02476   1.74375
   D53        0.77521   0.00014   0.00102   0.02218   0.02318   0.79839
   D54       -2.44949  -0.00004   0.00368   0.02012   0.02379  -2.42570
   D55        2.80553   0.00025   0.00108   0.02321   0.02427   2.82980
   D56       -0.41917   0.00007   0.00374   0.02115   0.02488  -0.39429
   D57        3.06210  -0.00022  -0.00381  -0.00315  -0.00700   3.05511
   D58       -0.08620   0.00007   0.00099   0.00108   0.00202  -0.08418
   D59       -0.00826  -0.00008  -0.00610  -0.00147  -0.00762  -0.01588
   D60        3.12663   0.00021  -0.00130   0.00275   0.00139   3.12802
   D61       -3.06566  -0.00014   0.00363  -0.01024  -0.00658  -3.07225
   D62        0.09118   0.00006  -0.00061  -0.00252  -0.00315   0.08803
   D63        0.01146  -0.00031   0.00569  -0.01198  -0.00624   0.00522
   D64       -3.11488  -0.00011   0.00145  -0.00425  -0.00280  -3.11768
   D65        0.00219   0.00043   0.00438   0.01434   0.01874   0.02094
   D66       -2.99063   0.00032   0.00350  -0.00545  -0.00211  -2.99274
   D67       -3.13313   0.00015  -0.00011   0.01039   0.01031  -3.12281
   D68        0.15723   0.00004  -0.00099  -0.00940  -0.01054   0.14669
   D69       -0.01061   0.00059  -0.00318   0.02164   0.01843   0.00781
   D70       -3.12714   0.00006  -0.00423  -0.00001  -0.00433  -3.13147
   D71        3.11569   0.00039   0.00107   0.01388   0.01497   3.13066
   D72       -0.00084  -0.00014   0.00003  -0.00777  -0.00778  -0.00863
   D73        0.00514  -0.00062  -0.00069  -0.02176  -0.02246  -0.01732
   D74        2.96995  -0.00032   0.00047   0.00494   0.00521   2.97516
   D75        3.12099  -0.00008   0.00038   0.00049   0.00091   3.12190
   D76       -0.19739   0.00022   0.00154   0.02720   0.02858  -0.16880
   D77        1.15246   0.00021  -0.00732  -0.01766  -0.02512   1.12735
   D78       -3.01468  -0.00062  -0.00646  -0.04094  -0.04713  -3.06181
   D79       -1.17099  -0.00032  -0.00570  -0.03143  -0.03747  -1.20846
   D80       -1.79388  -0.00003  -0.00851  -0.04566  -0.05429  -1.84817
   D81        0.32216  -0.00086  -0.00765  -0.06894  -0.07630   0.24586
   D82        2.16585  -0.00056  -0.00690  -0.05943  -0.06664   2.09921
   D83       -2.51341  -0.00050  -0.00432  -0.04555  -0.05008  -2.56348
   D84        1.68306   0.00043  -0.00358  -0.01751  -0.02108   1.66198
   D85       -0.31487   0.00018  -0.00604  -0.03307  -0.03892  -0.35379
   D86        0.47213  -0.00043  -0.00750   0.00055  -0.00715   0.46498
   D87       -1.61459   0.00051  -0.00676   0.02859   0.02185  -1.59274
   D88        2.67066   0.00026  -0.00923   0.01303   0.00401   2.67467
   D89        3.10714  -0.00004   0.00090   0.00843   0.00937   3.11651
   D90        1.05206   0.00002   0.00112   0.00994   0.01112   1.06319
   D91       -1.06456   0.00009   0.00081   0.01030   0.01119  -1.05337
   D92       -1.07038  -0.00006   0.00115   0.00944   0.01055  -1.05983
   D93       -3.12545   0.00000   0.00137   0.01095   0.01231  -3.11314
   D94        1.04111   0.00008   0.00106   0.01131   0.01238   1.05349
   D95        1.02400  -0.00005   0.00102   0.00877   0.00971   1.03372
   D96       -1.03107   0.00001   0.00123   0.01027   0.01147  -1.01960
   D97        3.13549   0.00008   0.00092   0.01064   0.01154  -3.13616
   D98        1.00119  -0.00006  -0.00262   0.01087   0.00821   1.00940
   D99       -1.04473  -0.00004  -0.00257   0.00985   0.00722  -1.03750
   D100      -3.14015  -0.00003  -0.00312   0.00810   0.00488  -3.13527
   D101       3.12184  -0.00003  -0.00298   0.01120   0.00825   3.13009
   D102       1.07592  -0.00001  -0.00292   0.01019   0.00727   1.08319
   D103      -1.01950   0.00000  -0.00348   0.00843   0.00492  -1.01458
   D104      -1.11682  -0.00004  -0.00292   0.01075   0.00784  -1.10898
   D105       3.12045  -0.00002  -0.00286   0.00974   0.00686   3.12730
   D106       1.02502   0.00000  -0.00342   0.00799   0.00451   1.02953
   D107       1.26781  -0.00019   0.00688   0.05619   0.06336   1.33117
   D108      -1.86267   0.00030   0.01203   0.06853   0.08042  -1.78225
   D109      -2.88287  -0.00016   0.00572   0.05126   0.05719  -2.82569
   D110       0.26984   0.00032   0.01087   0.06360   0.07425   0.34409
   D111      -0.83393  -0.00025   0.00659   0.05596   0.06279  -0.77114
   D112       2.31877   0.00023   0.01174   0.06830   0.07985   2.39863
   D113      -0.38006   0.00018  -0.00195  -0.03333  -0.03475  -0.41481
   D114       1.69029  -0.00013  -0.00290  -0.03343  -0.03593   1.65436
   D115      -2.45183   0.00005  -0.00989  -0.05297  -0.06218  -2.51401
   D116       2.86767  -0.00004  -0.00219  -0.03742  -0.03988   2.82779
   D117      -1.34516  -0.00035  -0.00313  -0.03752  -0.04106  -1.38622
   D118       0.79591  -0.00017  -0.01012  -0.05707  -0.06732   0.72859
   D119       3.13708  -0.00045  -0.00712  -0.02445  -0.03136   3.10572
   D120      -0.01853  -0.00002  -0.00157  -0.00981  -0.01118  -0.02972
   D121       0.00634   0.00002  -0.00215  -0.01243  -0.01478  -0.00844
   D122       3.13391   0.00045   0.00340   0.00220   0.00540   3.13930
         Item               Value     Threshold  Converged?
 Maximum Force            0.001422     0.000450     NO 
 RMS     Force            0.000273     0.000300     YES
 Maximum Displacement     0.273212     0.001800     NO 
 RMS     Displacement     0.057415     0.001200     NO 
 Predicted change in Energy=-2.809962D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062057    3.307726    1.827586
      2          6           0       -4.048552    2.491145    0.510860
      3          6           0       -2.698975    1.912457    0.174167
      4          6           0       -2.303676    0.712623   -0.398645
      5          7           0       -1.503390    2.606873    0.408285
      6          6           0       -0.447423    1.852930   -0.000038
      7          7           0       -0.898098    0.681779   -0.503439
      8          6           0        4.112025    2.286960    2.563082
      9          6           0        4.679120    1.010902    1.880800
     10          6           0        3.864616    0.595601    0.685953
     11          6           0        2.630216   -0.026977    0.594721
     12          7           0        4.218484    0.875932   -0.641943
     13          6           0        3.232753    0.444014   -1.481780
     14          7           0        2.235139   -0.103002   -0.757340
     15          1           0       -3.729813    2.706121    2.682152
     16          1           0       -5.078932    3.652839    2.038869
     17          1           0       -3.434236    4.207586    1.763196
     18          1           0       -4.773272    1.671760    0.571412
     19          1           0       -4.381057    3.134738   -0.315709
     20          1           0       -2.924164   -0.103043   -0.733150
     21          1           0       -1.443179    3.526072    0.832798
     22          1           0        0.583168    2.158347    0.072079
     23          1           0        4.101455    3.140519    1.874261
     24          1           0        3.090989    2.118421    2.927210
     25          1           0        4.734385    2.557673    3.422326
     26          1           0        4.693152    0.189868    2.606587
     27          1           0        5.722037    1.181212    1.584291
     28          1           0        2.021367   -0.410851    1.397846
     29          1           0        5.084932    1.317285   -0.933011
     30          1           0        3.267602    0.534011   -2.555681
     31          8           0        0.051517   -0.898046   -3.286755
     32          1           0        0.159586   -1.758585   -3.735807
     33          1           0       -0.289398   -0.217476   -3.898934
     34          6           0       -2.877940   -3.551924    2.497945
     35          1           0       -2.654768   -4.467850    3.058928
     36          1           0       -2.523398   -2.697230    3.089093
     37          1           0       -3.967781   -3.474875    2.415318
     38          6           0       -2.231402   -3.577720    1.099016
     39          1           0       -2.490157   -2.662668    0.548129
     40          1           0       -2.626769   -4.424961    0.522883
     41          6           0       -0.678512   -3.695262    1.203255
     42          1           0       -0.424628   -4.602905    1.763497
     43          1           0       -0.293324   -2.837576    1.767202
     44          6           0       -0.014135   -3.714149   -0.155895
     45          8           0        0.133162   -2.644991   -0.861622
     46          7           0        0.403779   -4.895741   -0.647483
     47          1           0        0.826242   -4.957088   -1.568443
     48          1           0        0.304228   -5.754062   -0.117047
     49         30           0        0.360135   -0.722195   -1.254644
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549436   0.000000
     3  C    2.557061   1.506519   0.000000
     4  C    3.844810   2.652344   1.387074   0.000000
     5  N    3.008718   2.549855   1.402300   2.209021   0.000000
     6  C    4.303745   3.692759   2.259065   2.214693   1.360230
     7  N    4.726511   3.771998   2.284048   1.409817   2.214408
     8  C    8.270341   8.417145   7.227509   7.239585   6.023154
     9  C    9.038054   8.957685   7.626381   7.351482   6.552775
    10  C    8.455240   8.138917   6.713922   6.264014   5.739147
    11  C    7.578042   7.138201   5.686699   5.086952   4.904959
    12  N    8.976611   8.501867   7.042134   6.528739   6.069512
    13  C    8.506879   7.821685   6.331183   5.647777   5.539075
    14  N    7.613776   6.915396   5.410662   4.625447   4.762217
    15  H    1.096630   2.205066   2.825335   3.936903   3.183909
    16  H    1.094431   2.178538   3.488587   4.721058   4.066614
    17  H    1.099116   2.211764   2.886735   4.262216   2.850654
    18  H    2.181784   1.095572   2.125664   2.821322   3.404874
    19  H    2.173799   1.099085   2.136200   3.192026   3.013930
    20  H    4.414240   3.088952   2.221751   1.078059   3.265749
    21  H    2.809946   2.821822   2.148155   3.189420   1.014280
    22  H    5.097155   4.664345   3.292923   3.262755   2.160541
    23  H    8.165357   8.288736   7.116480   7.217096   5.817916
    24  H    7.334145   7.546570   6.414464   6.491533   5.262309
    25  H    8.971241   9.253164   8.137670   8.218171   6.927966
    26  H    9.326391   9.279296   7.970415   7.632844   7.005111
    27  H   10.015475   9.916278   8.569516   8.280319   7.458036
    28  H    7.142866   6.786180   5.401553   4.816178   4.744449
    29  H    9.759618   9.321117   7.884749   7.432543   6.846028
    30  H    8.979444   8.170689   6.704642   5.976943   5.987004
    31  O    7.795286   6.535982   5.238522   4.059849   5.324990
    32  H    8.627927   7.335040   6.077484   4.828166   6.244695
    33  H    7.710579   6.396417   5.189685   4.144204   5.291773
    34  C    6.993304   6.468193   5.940659   5.187135   6.647318
    35  H    7.997264   7.540749   7.002293   6.238219   7.642203
    36  H    6.326007   5.991045   5.456815   4.882591   6.029979
    37  H    6.808669   6.263136   5.971262   5.312510   6.862146
    38  C    7.161807   6.362318   5.587129   4.544805   6.265485
    39  H    6.305036   5.384402   4.595130   3.510520   5.362959
    40  H    7.972248   7.060746   6.347415   5.229567   7.121924
    41  C    7.802564   7.078716   6.048785   4.963536   6.405412
    42  H    8.707070   8.063961   7.081565   6.038255   7.414932
    43  H    7.209142   6.638930   5.557672   4.619125   5.740464
    44  C    8.344255   7.431471   6.243076   4.989713   6.518550
    45  O    7.763152   6.763899   5.464813   4.174458   5.645621
    46  N    9.662635   8.702361   7.526868   6.232654   7.812883
    47  H   10.185069   9.141296   7.915459   6.581067   8.157705
    48  H   10.245098   9.344753   8.238905   6.978430   8.570221
    49  Zn   6.730244   5.734028   4.282645   3.144412   4.161821
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352077   0.000000
     8  C    5.248479   6.089457   0.000000
     9  C    5.525216   6.074395   1.554165   0.000000
    10  C    4.543692   4.909737   2.538802   1.504510   0.000000
    11  C    3.655085   3.762617   3.380015   2.632337   1.385521
    12  N    4.810120   5.122137   3.503501   2.568002   1.402539
    13  C    4.210023   4.251777   4.531057   3.704090   2.263028
    14  N    3.405190   3.239988   4.501091   3.764785   2.286118
    15  H    4.323906   4.718534   7.853936   8.615457   8.131080
    16  H    5.371005   5.724500   9.306671  10.110609   9.547992
    17  H    4.192189   4.899076   7.827815   8.721191   8.214628
    18  H    4.367190   4.141539   9.126540   9.565509   8.705420
    19  H    4.149236   4.264183   9.007698   9.561493   8.685716
    20  H    3.239989   2.184871   8.129282   8.116868   6.970617
    21  H    2.117676   3.189458   5.948914   6.701264   6.064809
    22  H    1.077310   2.169244   4.321397   4.622222   3.686044
    23  H    5.085584   6.057588   1.096882   2.206583   2.818647
    24  H    4.599959   5.453999   1.097046   2.200849   2.817927
    25  H    6.249830   7.117265   1.094951   2.184458   3.477637
    26  H    5.998815   6.416877   2.176556   1.095929   2.130711
    27  H    6.404962   6.959470   2.184685   1.097541   2.144752
    28  H    3.629560   3.651301   3.606495   3.052585   2.217499
    29  H    5.635983   6.032001   3.756259   2.859386   2.151986
    30  H    4.698113   4.646137   5.476095   4.679976   3.296727
    31  O    4.315011   3.338333   7.800807   7.194611   5.705534
    32  H    5.231393   4.185962   8.465472   7.722857   6.230683
    33  H    4.417346   3.564907   8.209895   7.720131   6.240042
    34  C    6.431156   5.554486   9.108041   8.849260   8.120796
    35  H    7.360835   6.503463   9.574069   9.229877   8.589058
    36  H    5.878466   5.192841   8.315508   8.190634   7.577899
    37  H    6.827325   5.934633   9.924910   9.755860   8.994772
    38  C    5.820864   4.742246   8.762250   8.331984   7.399234
    39  H    4.986369   3.850426   8.493978   8.165149   7.142720
    40  H    6.665951   5.488209   9.727468   9.206984   8.207967
    41  C    5.681879   4.703139   7.783659   7.163188   6.270496
    42  H    6.692412   5.769841   8.287991   7.587940   6.825188
    43  H    5.014750   4.231716   6.804512   6.288791   5.499479
    44  C    5.586089   4.497373   7.773759   6.964257   5.858956
    45  O    4.616350   3.501313   7.203061   6.446097   5.178820
    46  N    6.832882   5.729255   8.697701   7.717460   6.626484
    47  H    7.103412   5.992029   8.963375   7.896762   6.719106
    48  H    7.644933   6.558578   9.291956   8.300350   7.323892
    49  Zn   2.976147   2.029434   6.140580   5.611441   4.217095
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206168   0.000000
    13  C    2.212858   1.365117   0.000000
    14  N    1.410651   2.214787   1.348804   0.000000
    15  H    7.230295   8.807646   8.422160   7.436527   0.000000
    16  H    8.663578  10.066773   9.579960   8.684514   1.769241
    17  H    7.488286   8.686123   8.315232   7.554872   1.785006
    18  H    7.595913   9.108087   8.355800   7.350727   2.571757
    19  H    7.744887   8.897232   8.159033   7.379164   3.097580
    20  H    5.711407   7.210002   6.226343   5.159360   4.494971
    21  H    5.410489   6.422813   6.059760   5.406362   3.053052
    22  H    3.039606   3.920451   3.517629   2.920727   5.070932
    23  H    3.719515   3.387230   4.391901   4.574810   7.884805
    24  H    3.202429   3.943841   4.718361   4.386697   6.850459
    25  H    4.370731   4.428621   5.547315   5.549327   8.497797
    26  H    2.889694   3.353944   4.348805   4.176555   8.791109
    27  H    3.463859   2.703698   4.017560   4.392140   9.636810
    28  H    1.078455   3.262494   3.238903   2.187532   6.666411
    29  H    3.188516   1.015010   2.119980   3.188948   9.627980
    30  H    3.262821   2.164135   1.078229   2.169284   9.006485
    31  O    4.740708   5.244582   3.896065   3.434857   7.931982
    32  H    5.277875   5.743460   4.401867   3.990005   8.732195
    33  H    5.362218   5.667851   4.322702   4.031874   7.980888
    34  C    6.810822   8.934429   8.315425   6.973917   6.318445
    35  H    7.329715   9.460129   8.911079   7.584655   7.263851
    36  H    6.317585   8.493591   7.993345   6.645958   5.551328
    37  H    7.663951   9.761726   9.077045   7.740252   6.191327
    38  C    6.041310   8.029133   7.258914   5.955646   6.651182
    39  H    5.759102   7.677488   6.820828   5.530331   5.908866
    40  H    6.854438   8.735775   7.877791   6.629967   7.532030
    41  C    4.977380   6.948463   6.296110   5.023707   7.243983
    42  H    5.624698   7.573789   7.027065   5.803284   8.074035
    43  H    4.221524   6.320643   5.810157   4.499370   6.586286
    44  C    4.599049   6.262599   5.439721   4.296668   7.942332
    45  O    3.900027   5.397685   4.419729   3.300135   7.491015
    46  N    5.495904   6.918396   6.100174   5.131890   9.271535
    47  H    5.677993   6.811008   5.913604   5.119085   9.876739
    48  H    6.222246   7.717107   6.989628   6.006070   9.781805
    49  Zn   3.009444   4.220932   3.108627   2.036259   6.631696
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.757489   0.000000
    18  H    2.484257   3.105444   0.000000
    19  H    2.509880   2.523751   1.755311   0.000000
    20  H    5.141378   5.007339   2.875936   3.574915   0.000000
    21  H    3.832672   2.300958   3.820512   3.178575   4.220899
    22  H    6.177471   4.816512   5.401625   5.074175   4.250136
    23  H    9.196145   7.611675   9.089304   8.760651   8.165697
    24  H    8.360096   6.949683   8.221672   8.208587   7.383442
    25  H    9.970685   8.497135   9.965345   9.869002   9.110476
    26  H   10.383069   9.105372   9.795465   9.977643   8.322449
    27  H   11.089478   9.645116  10.555476  10.464166   9.043044
    28  H    8.206019   7.157307   7.154536   7.516549   5.393901
    29  H   10.843939   9.391463   9.978633   9.658630   8.136516
    30  H   10.025049   8.778524   8.702231   8.383510   6.485786
    31  O    8.682991   7.982478   6.690885   6.688660   4.000951
    32  H    9.490652   8.874108   7.392732   7.500608   4.611538
    33  H    8.554325   7.844163   6.607445   6.388937   4.120349
    34  C    7.547432   7.814046   5.881385   7.408607   4.726192
    35  H    8.535964   8.806230   6.954898   8.495151   5.788262
    36  H    6.925107   7.089719   5.521660   7.003958   4.636806
    37  H    7.223619   7.728528   5.525998   7.163538   4.729824
    38  C    7.827691   7.905627   5.856323   7.188849   3.988751
    39  H    6.986394   7.040460   4.899023   6.158867   2.895121
    40  H    8.576840   8.758496   6.463733   7.805755   4.510548
    41  C    8.605612   8.388239   6.780208   7.916122   4.657967
    42  H    9.481334   9.310344   7.726784   8.935745   5.720987
    43  H    8.068540   7.713602   6.467918   7.531043   4.544310
    44  C    9.205524   8.839337   7.224014   8.124210   4.673498
    45  O    8.674182   8.159277   6.690367   7.354009   3.978096
    46  N   10.504991  10.169183   8.451013   9.353786   5.835452
    47  H   11.046024  10.641557   8.937291   9.703760   6.190720
    48  H   11.050619  10.804900   9.022074  10.049982   6.537287
    49  Zn   7.718265   6.914286   5.951249   6.183562   3.382592
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.560361   0.000000
    23  H    5.654756   4.073188   0.000000
    24  H    5.189097   3.800334   1.781692   0.000000
    25  H    6.767995   5.349413   1.771106   1.771675   0.000000
    26  H    7.206327   5.214462   3.097216   2.527656   2.504721
    27  H    7.576505   5.445140   2.559151   3.099065   2.499694
    28  H    5.274630   3.229064   4.143183   3.143289   4.502346
    29  H    7.114285   4.688653   3.488866   4.418024   4.542071
    30  H    6.528834   4.092649   5.207070   5.709960   6.479447
    31  O    6.227171   4.572303   7.703771   7.546578   8.881611
    32  H    7.167190   5.479213   8.426886   8.247430   9.528785
    33  H    6.142854   4.709018   7.992840   7.967414   9.302725
    34  C    7.411429   7.104315   9.689671   8.244100   9.804547
    35  H    8.386083   7.956883  10.243889   8.741284  10.202432
    36  H    6.707252   6.506133   8.913125   7.398517   8.966631
    37  H    7.608629   7.611511  10.448385   9.020711  10.636418
    38  C    7.152344   6.471389   9.265032   8.007257   9.568856
    39  H    6.283129   5.737085   8.881720   7.724509   9.365200
    40  H    8.044616   7.338042  10.214289   9.016063  10.552276
    41  C    7.271150   6.093943   8.368168   7.140033   8.562881
    42  H    8.245236   7.042094   8.969855   7.673983   8.980034
    43  H    6.533857   5.347983   7.420455   6.112373   7.558175
    44  C    7.445836   5.907195   8.249005   7.291516   8.642213
    45  O    6.590745   4.913894   7.530240   6.767133   8.160341
    46  N    8.748109   7.092962   9.198558   8.318534   9.532621
    47  H    9.103858   7.306149   9.388848   8.683479   9.831225
    48  H    9.490865   7.919583   9.874098   8.888731  10.061729
    49  Zn   5.065287   3.179223   6.221581   5.745831   7.194835
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756831   0.000000
    28  H    2.993385   4.032912   0.000000
    29  H    3.735414   2.600237   4.219570   0.000000
    30  H    5.366530   4.856180   4.251616   2.559153   0.000000
    31  O    7.580226   7.759201   5.105209   5.981895   3.595617
    32  H    8.035898   8.239339   5.624678   6.447920   4.038373
    33  H    8.204483   8.255873   5.782119   6.327370   3.875734
    34  C    8.445960   9.858850   5.922817   9.944243   8.944365
    35  H    8.711537  10.210647   6.409733  10.454966   9.571672
    36  H    7.787602   9.235472   5.361226   9.496333   8.708621
    37  H    9.406311  10.782500   6.803925  10.776257   9.650531
    38  C    8.026017   9.281170   5.310782   9.034320   7.778315
    39  H    7.998384   9.126290   5.113369   8.684225   7.280397
    40  H    8.900546  10.112285   6.203532   9.724369   8.295334
    41  C    6.776308   8.055570   4.256121   7.931365   6.898417
    42  H    7.062092   8.442133   4.867228   8.524967   7.660011
    43  H    5.893635   7.236620   3.373902   7.312978   6.537209
    44  C    6.710529   7.739281   4.179612   7.205534   5.880105
    45  O    6.392058   7.201238   3.696200   6.342298   4.774997
    46  N    7.406154   8.378188   5.187890   7.784370   6.428445
    47  H    7.673007   8.460926   5.558369   7.609729   6.089914
    48  H    7.874715   8.963550   5.813207   8.574665   7.366708
    49  Zn   5.875032   6.358655   3.145207   5.156222   3.424049
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976655   0.000000
    33  H    0.976811   1.613447   0.000000
    34  C    7.006250   7.162562   7.664147   0.000000
    35  H    7.767572   7.837674   8.489552   1.097009   0.000000
    36  H    7.107651   7.393154   7.744189   1.098025   1.775743
    37  H    7.436964   7.603759   8.000682   1.095682   1.767551
    38  C    5.623821   5.692239   6.327884   1.541324   2.193816
    39  H    4.927508   5.117677   5.531607   2.177827   3.096754
    40  H    5.841720   5.745414   6.535954   2.173970   2.536562
    41  C    5.340183   5.370983   6.186981   2.556218   2.818866
    42  H    6.281540   6.218827   7.163337   2.768161   2.582616
    43  H    5.424313   5.626051   6.242598   2.779301   3.146867
    44  C    4.211536   4.082914   5.129603   3.907756   4.228013
    45  O    2.989942   3.007882   3.911093   4.601733   5.144520
    46  N    4.803271   4.408982   5.739215   4.740173   4.824447
    47  H    4.475335   3.920756   5.398126   5.677231   5.811140
    48  H    5.804465   5.392605   6.731185   4.670523   4.527341
    49  Zn   2.062921   2.696385   2.769278   5.707401   6.459604
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773400   0.000000
    38  C    2.195663   2.181340   0.000000
    39  H    2.541417   2.515839   1.098977   0.000000
    40  H    3.095347   2.506449   1.098208   1.767760   0.000000
    41  C    2.820649   3.512401   1.560817   2.185748   2.188852
    42  H    3.129479   3.775084   2.181048   3.083512   2.533814
    43  H    2.596214   3.785213   2.179549   2.518492   3.084329
    44  C    4.226165   4.722256   2.551408   2.780637   2.791389
    45  O    4.761112   5.314581   3.210178   2.978172   3.564038
    46  N    5.231044   5.523599   3.425144   3.845902   3.282623
    47  H    6.166011   6.407024   4.285694   4.554420   4.071866
    48  H    5.255381   5.464214   3.555937   4.219924   3.281275
    49  Zn   5.575266   6.306879   4.517721   3.890963   5.078551
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096423   0.000000
    43  H    1.096372   1.770210   0.000000
    44  C    1.512957   2.154636   2.131813   0.000000
    45  O    2.454710   3.322019   2.670148   1.289514   0.000000
    46  N    2.457180   2.566094   3.248492   1.346280   2.277052
    47  H    3.396880   3.576583   4.107589   2.060685   2.515105
    48  H    2.635836   2.322249   3.523259   2.064972   3.201559
    49  Zn   3.994895   4.978448   3.746118   3.209224   1.975633
                   46         47         48         49
    46  N    0.000000
    47  H    1.015089   0.000000
    48  H    1.013898   1.736150   0.000000
    49  Zn   4.217705   4.272008   5.159161   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.600138   -4.547900    0.852832
      2          6           0        3.658345   -3.528929   -0.312957
      3          6           0        2.418571   -2.681885   -0.435753
      4          6           0        2.214414   -1.352846   -0.776266
      5          7           0        1.132670   -3.193914   -0.210517
      6          6           0        0.208721   -2.214140   -0.401790
      7          7           0        0.833954   -1.067652   -0.752164
      8          6           0       -4.197650   -2.301209    2.448271
      9          6           0       -4.563024   -0.850532    2.027002
     10          6           0       -3.757451   -0.381736    0.845972
     11          6           0       -2.438161    0.029695    0.746628
     12          7           0       -4.232562   -0.368307   -0.473575
     13          6           0       -3.235301    0.027329   -1.317664
     14          7           0       -2.114885    0.266691   -0.605874
     15          1           0        3.432349   -4.053032    1.816963
     16          1           0        4.548275   -5.090652    0.917926
     17          1           0        2.817175   -5.304528    0.702709
     18          1           0        4.521655   -2.866145   -0.187693
     19          1           0        3.820416   -4.069365   -1.256169
     20          1           0        2.951822   -0.608885   -1.031143
     21          1           0        0.931810   -4.148337    0.067863
     22          1           0       -0.854184   -2.348832   -0.289145
     23          1           0       -4.381663   -3.014536    1.635588
     24          1           0       -3.143613   -2.371977    2.744091
     25          1           0       -4.807863   -2.605020    3.305159
     26          1           0       -4.386152   -0.174484    2.871239
     27          1           0       -5.634943   -0.789288    1.799328
     28          1           0       -1.724390    0.162960    1.544021
     29          1           0       -5.179964   -0.600938   -0.753857
     30          1           0       -3.348041    0.128463   -2.385203
     31          8           0        0.026236    1.099839   -3.159246
     32          1           0        0.049845    2.029911   -3.456338
     33          1           0        0.202297    0.485625   -3.898099
     34          6           0        3.717850    2.197809    2.693445
     35          1           0        3.697014    3.029336    3.408677
     36          1           0        3.249354    1.327392    3.171507
     37          1           0        4.769101    1.952963    2.505192
     38          6           0        3.006685    2.569958    1.377607
     39          1           0        3.063199    1.731552    0.669348
     40          1           0        3.514784    3.423690    0.909593
     41          6           0        1.509403    2.928659    1.633789
     42          1           0        1.456872    3.757459    2.349664
     43          1           0        1.008700    2.065139    2.087290
     44          6           0        0.781779    3.290349    0.357551
     45          8           0        0.402777    2.397249   -0.491906
     46          7           0        0.556824    4.591686    0.096041
     47          1           0        0.099785    4.879219   -0.763520
     48          1           0        0.840634    5.317969    0.744080
     49         30           0       -0.190810    0.635679   -1.160974
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1979200      0.1717900      0.1236534
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1932.6616808587 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12426 LenP2D=   47866.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.82D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999935   -0.004574   -0.003250    0.009889 Ang=  -1.30 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08783259     A.U. after   11 cycles
            NFock= 11  Conv=0.61D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12426 LenP2D=   47866.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000244763   -0.000039030   -0.000216453
      3        6          -0.000416270    0.000096588    0.000059778
      4        6           0.000337647   -0.000088333    0.000348650
      5        7          -0.000060784    0.000367374    0.000423348
      6        6          -0.000654301   -0.000331313   -0.000879046
      7        7           0.000346545    0.001388105   -0.000592697
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000075001   -0.000067321    0.000045858
     10        6          -0.000016911   -0.000497707   -0.000320912
     11        6          -0.000443082    0.001607895   -0.000661519
     12        7           0.000662653   -0.000232159    0.000193069
     13        6          -0.000892052    0.000480660   -0.000037952
     14        7           0.000658865   -0.000740907    0.001309498
     15        1           0.000117152    0.000172073   -0.000167825
     16        1          -0.000104724   -0.000006278   -0.000185581
     17        1          -0.000116649    0.000060293    0.000296758
     18        1           0.000219726   -0.000029000    0.000076944
     19        1          -0.000309401    0.000123325   -0.000201623
     20        1          -0.000060586   -0.000026404    0.000213485
     21        1          -0.000019286   -0.000238604    0.000108074
     22        1           0.000230511   -0.000027971    0.000185074
     23        1           0.000017732    0.000021514    0.000034060
     24        1           0.000184134    0.000048571   -0.000063821
     25        1           0.000070872    0.000011084    0.000090861
     26        1           0.000200121   -0.000069070    0.000015655
     27        1          -0.000029213    0.000015871   -0.000001454
     28        1          -0.000133316    0.000121229   -0.000067100
     29        1          -0.000009943   -0.000073936    0.000063451
     30        1           0.000070946    0.000062505   -0.000009708
     31        8           0.000721425    0.000665513    0.000320244
     32        1          -0.000437413   -0.000411774   -0.000186016
     33        1          -0.000226474    0.000187655    0.000350864
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000049570    0.000062883   -0.000041495
     36        1          -0.000039358   -0.000126821    0.000044741
     37        1          -0.000048197    0.000036329    0.000025083
     38        6           0.000139993    0.000227268   -0.000168107
     39        1          -0.000044728    0.000043980   -0.000053185
     40        1           0.000064227   -0.000032537   -0.000036634
     41        6          -0.000320188   -0.000204761   -0.000282556
     42        1           0.000303729    0.000262644   -0.000047791
     43        1           0.000237337    0.000198061    0.000162728
     44        6           0.000510815   -0.001988137    0.000464106
     45        8           0.000271755    0.000764778   -0.000809891
     46        7          -0.000630168    0.001275031    0.000018721
     47        1           0.000233166    0.000198050   -0.000229539
     48        1          -0.000233043    0.000058853    0.000181487
     49       30          -0.000601820   -0.002599390    0.000237320
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002599390 RMS     0.000457006

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001529404 RMS     0.000252545
 Search for a local minimum.
 Step number  12 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   10   11   12
 DE= -3.02D-04 DEPred=-2.81D-04 R= 1.08D+00
 TightC=F SS=  1.41D+00  RLast= 3.23D-01 DXNew= 5.0454D+00 9.6842D-01
 Trust test= 1.08D+00 RLast= 3.23D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00107   0.00228   0.00230   0.00230   0.00240
     Eigenvalues ---    0.00526   0.00554   0.00686   0.00905   0.01169
     Eigenvalues ---    0.01407   0.01457   0.01496   0.01869   0.01876
     Eigenvalues ---    0.01905   0.01950   0.02083   0.02157   0.02167
     Eigenvalues ---    0.02216   0.02271   0.02301   0.02437   0.02590
     Eigenvalues ---    0.02886   0.03191   0.03568   0.03853   0.03970
     Eigenvalues ---    0.04012   0.04115   0.04650   0.04765   0.05200
     Eigenvalues ---    0.05304   0.05345   0.05358   0.05379   0.05399
     Eigenvalues ---    0.05475   0.05553   0.05568   0.05905   0.06083
     Eigenvalues ---    0.07357   0.07977   0.08683   0.09215   0.09330
     Eigenvalues ---    0.09594   0.10859   0.11903   0.12296   0.12518
     Eigenvalues ---    0.12913   0.12950   0.13079   0.15447   0.15769
     Eigenvalues ---    0.15885   0.15993   0.15996   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16003   0.16007
     Eigenvalues ---    0.16016   0.16021   0.16048   0.16643   0.18882
     Eigenvalues ---    0.20621   0.21946   0.22072   0.22233   0.22769
     Eigenvalues ---    0.22992   0.23550   0.24144   0.24590   0.24827
     Eigenvalues ---    0.25075   0.25723   0.27235   0.27389   0.27743
     Eigenvalues ---    0.28398   0.30353   0.31852   0.32245   0.33472
     Eigenvalues ---    0.33554   0.33849   0.33862   0.33879   0.33929
     Eigenvalues ---    0.33949   0.33965   0.33974   0.34046   0.34093
     Eigenvalues ---    0.34125   0.34170   0.34177   0.34183   0.34208
     Eigenvalues ---    0.34250   0.36183   0.36269   0.36336   0.36439
     Eigenvalues ---    0.39559   0.40441   0.42708   0.43171   0.44962
     Eigenvalues ---    0.45094   0.45144   0.45173   0.45372   0.45667
     Eigenvalues ---    0.50259   0.50708   0.51351   0.51815   0.53425
     Eigenvalues ---    0.53723   0.57493   0.703081000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    12   11   10    9    8
 RFO step:  Lambda=-4.96273175D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.08138    0.21665   -0.24520   -0.29392    0.24109
 Iteration  1 RMS(Cart)=  0.05533883 RMS(Int)=  0.00054625
 Iteration  2 RMS(Cart)=  0.00146238 RMS(Int)=  0.00013688
 Iteration  3 RMS(Cart)=  0.00000023 RMS(Int)=  0.00013688
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00050   0.00001   0.00000   0.00000  -7.67618
    Y1        6.25070   0.00057   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00009   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00046   0.00000   0.00000   0.00000   7.77060
    Y8        4.32173   0.00010   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352   0.00012   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00016   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216   0.00006   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00020   0.00000   0.00000   0.00000   4.72043
    R1        2.92801  -0.00030  -0.00008  -0.00097  -0.00105   2.92696
    R2        2.07233  -0.00019   0.00021  -0.00027  -0.00001   2.07232
    R3        2.06818   0.00006  -0.00006   0.00002  -0.00012   2.06806
    R4        2.07703  -0.00003   0.00004  -0.00009  -0.00002   2.07701
    R5        2.84691  -0.00071   0.00087  -0.00063   0.00031   2.84722
    R6        2.07033  -0.00012   0.00009  -0.00030  -0.00020   2.07013
    R7        2.07697   0.00032  -0.00023   0.00070   0.00047   2.07744
    R8        2.62119  -0.00036   0.00021  -0.00078  -0.00060   2.62059
    R9        2.64996  -0.00003  -0.00012   0.00030   0.00024   2.65020
   R10        2.66417  -0.00036   0.00065  -0.00050   0.00014   2.66431
   R11        2.03724  -0.00001  -0.00002  -0.00012  -0.00014   2.03710
   R12        2.57046   0.00026  -0.00030   0.00040   0.00019   2.57065
   R13        1.91671  -0.00017   0.00014  -0.00021  -0.00006   1.91665
   R14        2.55506  -0.00042   0.00008  -0.00071  -0.00062   2.55444
   R15        2.03582   0.00022  -0.00020   0.00025   0.00005   2.03588
   R16        3.83507   0.00021  -0.00226   0.00329   0.00109   3.83616
   R17        2.93695   0.00003  -0.00005   0.00003  -0.00012   2.93682
   R18        2.07281   0.00000   0.00001  -0.00006  -0.00001   2.07280
   R19        2.07312  -0.00020   0.00016  -0.00024  -0.00005   2.07306
   R20        2.06916   0.00011  -0.00009   0.00015   0.00005   2.06921
   R21        2.84311  -0.00001  -0.00009   0.00035   0.00027   2.84338
   R22        2.07101   0.00006  -0.00002   0.00019   0.00017   2.07117
   R23        2.07405  -0.00002   0.00000  -0.00013  -0.00013   2.07392
   R24        2.61826  -0.00017   0.00000   0.00038   0.00039   2.61864
   R25        2.65041  -0.00026   0.00004  -0.00060  -0.00058   2.64984
   R26        2.66574  -0.00079   0.00009  -0.00136  -0.00125   2.66449
   R27        2.03798  -0.00002   0.00000  -0.00006  -0.00006   2.03792
   R28        2.57970   0.00028  -0.00009   0.00024   0.00015   2.57985
   R29        1.91809  -0.00006   0.00004  -0.00005  -0.00001   1.91808
   R30        2.54887  -0.00005   0.00017  -0.00001   0.00017   2.54904
   R31        2.03756   0.00002  -0.00006  -0.00007  -0.00013   2.03743
   R32        3.84797   0.00025  -0.00127   0.00584   0.00460   3.85257
   R33        1.84561   0.00040  -0.00021   0.00059   0.00038   1.84599
   R34        1.84591  -0.00001   0.00007   0.00018   0.00025   1.84616
   R35        3.89836  -0.00052   0.00553   0.00189   0.00742   3.90578
   R36        2.07305  -0.00006   0.00010  -0.00006   0.00006   2.07310
   R37        2.07497  -0.00009   0.00008  -0.00004   0.00000   2.07497
   R38        2.07054   0.00005  -0.00002   0.00008   0.00011   2.07065
   R39        2.91268   0.00029  -0.00037   0.00069   0.00028   2.91296
   R40        2.07676   0.00007  -0.00004   0.00017   0.00013   2.07689
   R41        2.07531   0.00002  -0.00006  -0.00006  -0.00012   2.07519
   R42        2.94952   0.00005   0.00034   0.00111   0.00141   2.95092
   R43        2.07194  -0.00017   0.00017  -0.00026  -0.00009   2.07185
   R44        2.07184   0.00032  -0.00058   0.00036  -0.00022   2.07163
   R45        2.85908  -0.00025   0.00034  -0.00022   0.00011   2.85918
   R46        2.43683   0.00016  -0.00038  -0.00007  -0.00049   2.43634
   R47        2.54410  -0.00153   0.00093  -0.00136  -0.00043   2.54367
   R48        3.73341  -0.00084   0.00082  -0.00591  -0.00512   3.72829
   R49        1.91824   0.00029  -0.00023   0.00048   0.00026   1.91850
   R50        1.91599   0.00007  -0.00004   0.00005   0.00001   1.91600
    A1        1.95031  -0.00001   0.00015   0.00021   0.00034   1.95065
    A2        1.91595  -0.00035   0.00057  -0.00165  -0.00104   1.91492
    A3        1.95704   0.00049  -0.00098   0.00189   0.00089   1.95793
    A4        1.87974   0.00018  -0.00057   0.00020  -0.00035   1.87939
    A5        1.89836  -0.00024   0.00071  -0.00031   0.00035   1.89871
    A6        1.85862  -0.00009   0.00013  -0.00043  -0.00027   1.85836
    A7        1.98250  -0.00047   0.00023  -0.00024   0.00018   1.98268
    A8        1.91923   0.00008   0.00054  -0.00171  -0.00124   1.91799
    A9        1.90483   0.00017  -0.00049   0.00221   0.00166   1.90649
   A10        1.89405  -0.00005   0.00112  -0.00203  -0.00096   1.89309
   A11        1.90484   0.00036  -0.00139   0.00190   0.00046   1.90531
   A12        1.85396  -0.00006  -0.00002  -0.00013  -0.00012   1.85384
   A13        2.31837  -0.00035   0.00068  -0.00030   0.00029   2.31866
   A14        2.13677   0.00033  -0.00077   0.00050  -0.00010   2.13668
   A15        1.82794   0.00002   0.00003  -0.00015  -0.00013   1.82781
   A16        1.91108   0.00017  -0.00032   0.00048   0.00017   1.91125
   A17        2.23773  -0.00018   0.00072   0.00005   0.00072   2.23846
   A18        2.13437   0.00001  -0.00033  -0.00052  -0.00090   2.13347
   A19        1.91483  -0.00027   0.00035  -0.00038  -0.00004   1.91479
   A20        2.17641   0.00011  -0.00017  -0.00014  -0.00032   2.17609
   A21        2.19182   0.00015  -0.00009   0.00051   0.00041   2.19224
   A22        1.91040   0.00010  -0.00014   0.00015  -0.00004   1.91035
   A23        2.17173  -0.00003   0.00023   0.00047   0.00071   2.17244
   A24        2.20105  -0.00006  -0.00007  -0.00060  -0.00067   2.20039
   A25        1.86053  -0.00002   0.00010  -0.00009   0.00005   1.86057
   A26        2.29265  -0.00066  -0.00452  -0.00563  -0.01026   2.28239
   A27        2.12986   0.00068   0.00418   0.00584   0.01035   2.14021
   A28        1.94631   0.00005  -0.00016   0.00011  -0.00004   1.94627
   A29        1.93819   0.00003  -0.00004   0.00005   0.00003   1.93821
   A30        1.91782  -0.00004   0.00017   0.00004   0.00026   1.91807
   A31        1.89549  -0.00002  -0.00005  -0.00009  -0.00019   1.89530
   A32        1.88166  -0.00001   0.00010   0.00007   0.00016   1.88182
   A33        1.88234   0.00000  -0.00002  -0.00019  -0.00022   1.88212
   A34        1.95816  -0.00031  -0.00006   0.00001   0.00003   1.95819
   A35        1.90609   0.00008  -0.00030   0.00054   0.00022   1.90631
   A36        1.91550   0.00014   0.00010  -0.00046  -0.00037   1.91513
   A37        1.90295   0.00013  -0.00029   0.00062   0.00031   1.90326
   A38        1.92060   0.00007   0.00027  -0.00026  -0.00001   1.92058
   A39        1.85772  -0.00010   0.00029  -0.00047  -0.00018   1.85754
   A40        2.28983  -0.00008  -0.00079  -0.00035  -0.00111   2.28871
   A41        2.16536   0.00000   0.00092   0.00013   0.00105   2.16641
   A42        1.82581   0.00008  -0.00002   0.00034   0.00028   1.82609
   A43        1.91436   0.00021  -0.00004   0.00023   0.00017   1.91454
   A44        2.23177   0.00000  -0.00006   0.00043   0.00036   2.23213
   A45        2.13705  -0.00021   0.00014  -0.00066  -0.00053   2.13651
   A46        1.91457  -0.00028   0.00014  -0.00084  -0.00072   1.91386
   A47        2.18192   0.00009  -0.00011   0.00007  -0.00005   2.18187
   A48        2.18653   0.00019   0.00003   0.00086   0.00088   2.18740
   A49        1.90918   0.00003  -0.00014   0.00070   0.00056   1.90974
   A50        2.16880  -0.00011   0.00021  -0.00058  -0.00038   2.16842
   A51        2.20520   0.00008  -0.00005  -0.00013  -0.00019   2.20501
   A52        1.86062  -0.00002   0.00007  -0.00031  -0.00030   1.86033
   A53        2.10407   0.00025   0.00431   0.00719   0.01151   2.11558
   A54        2.30933  -0.00025  -0.00356  -0.00608  -0.00977   2.29957
   A55        1.94374   0.00018  -0.00034  -0.00139  -0.00193   1.94181
   A56        2.10770   0.00035   0.00351   0.00563   0.00895   2.11664
   A57        2.22707  -0.00057  -0.00042  -0.00546  -0.00607   2.22100
   A58        1.88484  -0.00006   0.00024  -0.00039  -0.00013   1.88471
   A59        1.87510   0.00003  -0.00020  -0.00003  -0.00027   1.87483
   A60        1.94424  -0.00009   0.00029  -0.00017   0.00012   1.94436
   A61        1.88287  -0.00006   0.00002  -0.00016  -0.00015   1.88272
   A62        1.94574   0.00013  -0.00012   0.00041   0.00032   1.94606
   A63        1.92833   0.00004  -0.00022   0.00030   0.00007   1.92840
   A64        1.92012   0.00003  -0.00030   0.00091   0.00062   1.92074
   A65        1.91563  -0.00006   0.00059  -0.00109  -0.00045   1.91519
   A66        1.93690   0.00012  -0.00036   0.00093   0.00048   1.93738
   A67        1.86986   0.00001  -0.00020  -0.00087  -0.00109   1.86877
   A68        1.90756  -0.00001   0.00004   0.00171   0.00178   1.90934
   A69        1.91253  -0.00009   0.00024  -0.00166  -0.00139   1.91114
   A70        1.90376   0.00028  -0.00106   0.00063  -0.00043   1.90333
   A71        1.90179   0.00008  -0.00065   0.00119   0.00050   1.90229
   A72        1.95826  -0.00007  -0.00029  -0.00129  -0.00150   1.95676
   A73        1.87907  -0.00013   0.00137  -0.00047   0.00091   1.87999
   A74        1.92518  -0.00018   0.00038  -0.00179  -0.00141   1.92377
   A75        1.89396   0.00002   0.00030   0.00179   0.00205   1.89602
   A76        2.13111  -0.00009   0.00063   0.00080   0.00127   2.13238
   A77        2.06610   0.00060  -0.00131   0.00093  -0.00035   2.06575
   A78        2.08564  -0.00051   0.00064  -0.00169  -0.00098   2.08466
   A79        2.11008  -0.00008   0.00022  -0.00073  -0.00053   2.10955
   A80        2.11939  -0.00021   0.00036  -0.00044  -0.00010   2.11929
   A81        2.05370   0.00029  -0.00055   0.00114   0.00057   2.05427
   A82        1.84432  -0.00038  -0.00341  -0.00308  -0.00709   1.83723
   A83        1.90800  -0.00060  -0.00119  -0.00286  -0.00529   1.90271
   A84        2.12756   0.00071   0.00367   0.00359   0.00745   2.13501
   A85        1.98696   0.00041  -0.00517  -0.01697  -0.02237   1.96459
   A86        1.93174  -0.00004   0.00400   0.01017   0.01403   1.94577
   A87        1.66676  -0.00002   0.00366   0.00709   0.01052   1.67728
   A88        2.88475   0.00001  -0.00459  -0.00192  -0.00675   2.87800
   A89        3.45352  -0.00019   0.00644   0.01602   0.02259   3.47610
    D1       -1.00515   0.00021  -0.00422   0.01110   0.00693  -0.99822
    D2        1.12117  -0.00012  -0.00222   0.00704   0.00489   1.12606
    D3       -3.13482  -0.00005  -0.00223   0.00719   0.00499  -3.12983
    D4       -3.08949   0.00022  -0.00397   0.01180   0.00783  -3.08166
    D5       -0.96316  -0.00011  -0.00198   0.00774   0.00579  -0.95737
    D6        1.06403  -0.00004  -0.00198   0.00789   0.00589   1.06992
    D7        1.13149   0.00025  -0.00389   0.01223   0.00828   1.13978
    D8       -3.02537  -0.00008  -0.00190   0.00817   0.00624  -3.01912
    D9       -0.99818  -0.00001  -0.00190   0.00832   0.00635  -0.99183
   D10        2.49707  -0.00025   0.00605   0.00894   0.01500   2.51207
   D11       -0.66226  -0.00007   0.00852   0.01342   0.02193  -0.64033
   D12        0.35680   0.00000   0.00440   0.01279   0.01718   0.37398
   D13       -2.80253   0.00018   0.00687   0.01727   0.02411  -2.77842
   D14       -1.65645  -0.00009   0.00455   0.01302   0.01760  -1.63885
   D15        1.46740   0.00009   0.00702   0.01750   0.02453   1.49193
   D16        3.12977   0.00014  -0.00510   0.00473  -0.00042   3.12935
   D17       -0.00915  -0.00005   0.00304  -0.00042   0.00260  -0.00655
   D18        0.00366  -0.00003  -0.00725   0.00081  -0.00647  -0.00281
   D19       -3.13526  -0.00021   0.00089  -0.00433  -0.00345  -3.13871
   D20       -3.13299  -0.00003   0.00365  -0.00035   0.00334  -3.12966
   D21        0.02490   0.00002  -0.00117   0.00018  -0.00098   0.02391
   D22       -0.00485   0.00010   0.00552   0.00304   0.00860   0.00374
   D23       -3.13015   0.00015   0.00071   0.00357   0.00428  -3.12587
   D24       -0.00121  -0.00005   0.00643  -0.00433   0.00212   0.00091
   D25       -3.12396  -0.00024   0.00063  -0.01213  -0.01157  -3.13553
   D26        3.13790   0.00012  -0.00117   0.00045  -0.00068   3.13722
   D27        0.01515  -0.00006  -0.00696  -0.00734  -0.01437   0.00078
   D28        0.00431  -0.00014  -0.00170  -0.00593  -0.00765  -0.00334
   D29       -3.13934   0.00012  -0.00485   0.00239  -0.00253   3.14132
   D30        3.12943  -0.00020   0.00316  -0.00647  -0.00329   3.12614
   D31       -0.01423   0.00006   0.00001   0.00185   0.00184  -0.01239
   D32       -0.00190   0.00012  -0.00284   0.00622   0.00338   0.00148
   D33        3.12301   0.00026   0.00262   0.01298   0.01543   3.13844
   D34       -3.14138  -0.00014   0.00038  -0.00227  -0.00185   3.13995
   D35       -0.01648   0.00000   0.00584   0.00448   0.01020  -0.00628
   D36       -2.99323   0.00022   0.00630   0.01141   0.01744  -2.97579
   D37        1.14482   0.00029   0.01553   0.03521   0.05106   1.19588
   D38       -0.77057   0.00037   0.01104   0.02596   0.03685  -0.73372
   D39        0.16966   0.00002  -0.00043   0.00268   0.00200   0.17166
   D40       -1.97547   0.00010   0.00880   0.02647   0.03562  -1.93985
   D41        2.39232   0.00017   0.00431   0.01722   0.02141   2.41374
   D42       -1.05123  -0.00001   0.00058  -0.00116  -0.00056  -1.05180
   D43        3.12003  -0.00003   0.00119  -0.00232  -0.00112   3.11891
   D44        1.08970  -0.00003   0.00096  -0.00181  -0.00083   1.08888
   D45        1.06542   0.00002   0.00038  -0.00117  -0.00081   1.06461
   D46       -1.04650   0.00000   0.00099  -0.00233  -0.00137  -1.04787
   D47       -3.07683  -0.00001   0.00076  -0.00182  -0.00108  -3.07790
   D48       -3.13665   0.00001   0.00044  -0.00135  -0.00090  -3.13756
   D49        1.03461  -0.00001   0.00105  -0.00251  -0.00146   1.03314
   D50       -0.99572  -0.00002   0.00082  -0.00200  -0.00117  -0.99688
   D51       -1.31534   0.00015   0.00473   0.01674   0.02146  -1.29388
   D52        1.74375   0.00007   0.00662   0.01915   0.02581   1.76956
   D53        0.79839   0.00014   0.00412   0.01786   0.02196   0.82036
   D54       -2.42570   0.00006   0.00601   0.02027   0.02632  -2.39938
   D55        2.82980   0.00014   0.00445   0.01750   0.02192   2.85172
   D56       -0.39429   0.00006   0.00634   0.01991   0.02627  -0.36802
   D57        3.05511   0.00027  -0.00260   0.00221  -0.00033   3.05478
   D58       -0.08418  -0.00005   0.00005   0.00095   0.00095  -0.08323
   D59       -0.01588   0.00034  -0.00426   0.00014  -0.00410  -0.01997
   D60        3.12802   0.00003  -0.00162  -0.00111  -0.00282   3.12520
   D61       -3.07225   0.00005   0.00283   0.00262   0.00539  -3.06686
   D62        0.08803  -0.00001  -0.00042  -0.00209  -0.00256   0.08548
   D63        0.00522  -0.00002   0.00425   0.00447   0.00870   0.01392
   D64       -3.11768  -0.00008   0.00100  -0.00024   0.00076  -3.11693
   D65        0.02094  -0.00055   0.00279  -0.00470  -0.00193   0.01900
   D66       -2.99274  -0.00035  -0.00158  -0.00962  -0.01152  -3.00426
   D67       -3.12281  -0.00025   0.00032  -0.00352  -0.00313  -3.12594
   D68        0.14669  -0.00005  -0.00405  -0.00845  -0.01271   0.13398
   D69        0.00781  -0.00033  -0.00269  -0.00766  -0.01035  -0.00253
   D70       -3.13147   0.00003  -0.00411  -0.00345  -0.00758  -3.13905
   D71        3.13066  -0.00027   0.00057  -0.00295  -0.00238   3.12827
   D72       -0.00863   0.00009  -0.00085   0.00126   0.00038  -0.00824
   D73       -0.01732   0.00053  -0.00004   0.00747   0.00745  -0.00988
   D74        2.97516   0.00035   0.00621   0.01470   0.02080   2.99596
   D75        3.12190   0.00016   0.00142   0.00315   0.00461   3.12651
   D76       -0.16880  -0.00002   0.00767   0.01038   0.01796  -0.15085
   D77        1.12735   0.00006  -0.00320  -0.01989  -0.02325   1.10410
   D78       -3.06181  -0.00070  -0.01171  -0.03532  -0.04679  -3.10859
   D79       -1.20846  -0.00054  -0.00837  -0.02978  -0.03801  -1.24647
   D80       -1.84817   0.00028  -0.00963  -0.02723  -0.03708  -1.88524
   D81        0.24586  -0.00048  -0.01815  -0.04266  -0.06061   0.18525
   D82        2.09921  -0.00031  -0.01480  -0.03712  -0.05184   2.04737
   D83       -2.56348  -0.00014  -0.01820  -0.00341  -0.02095  -2.58443
   D84        1.66198   0.00049  -0.00755   0.01314   0.00505   1.66703
   D85       -0.35379   0.00042  -0.01223   0.00315  -0.00922  -0.36301
   D86        0.46498  -0.00050   0.00853  -0.01816  -0.00896   0.45602
   D87       -1.59274   0.00013   0.01917  -0.00161   0.01703  -1.57571
   D88        2.67467   0.00005   0.01449  -0.01160   0.00277   2.67744
   D89        3.11651  -0.00002   0.00336   0.00048   0.00383   3.12033
   D90        1.06319  -0.00001   0.00344   0.00166   0.00506   1.06825
   D91       -1.05337   0.00006   0.00298   0.00386   0.00679  -1.04658
   D92       -1.05983  -0.00006   0.00378   0.00016   0.00397  -1.05586
   D93       -3.11314  -0.00006   0.00385   0.00133   0.00519  -3.10795
   D94        1.05349   0.00001   0.00340   0.00353   0.00693   1.06041
   D95        1.03372  -0.00002   0.00358   0.00042   0.00404   1.03775
   D96       -1.01960  -0.00002   0.00365   0.00160   0.00526  -1.01434
   D97       -3.13616   0.00005   0.00319   0.00379   0.00700  -3.12916
   D98        1.00940  -0.00006   0.01260  -0.02785  -0.01522   0.99418
   D99       -1.03750  -0.00011   0.01193  -0.02832  -0.01636  -1.05386
   D100      -3.13527  -0.00014   0.01217  -0.03054  -0.01832   3.12959
   D101       3.13009   0.00004   0.01203  -0.02497  -0.01296   3.11713
   D102       1.08319  -0.00001   0.01135  -0.02544  -0.01409   1.06909
   D103      -1.01458  -0.00004   0.01159  -0.02766  -0.01605  -1.03064
   D104      -1.10898  -0.00001   0.01194  -0.02599  -0.01405  -1.12303
   D105       3.12730  -0.00006   0.01126  -0.02646  -0.01519   3.11212
   D106       1.02953  -0.00009   0.01151  -0.02868  -0.01714   1.01239
   D107       1.33117  -0.00003   0.01123   0.03838   0.04962   1.38079
   D108      -1.78225  -0.00001   0.01516   0.03683   0.05192  -1.73033
   D109      -2.82569   0.00016   0.00996   0.03704   0.04704  -2.77864
   D110       0.34409   0.00017   0.01389   0.03549   0.04934   0.39342
   D111      -0.77114  -0.00009   0.01203   0.03650   0.04856  -0.72259
   D112       2.39863  -0.00007   0.01596   0.03495   0.05085   2.44948
   D113      -0.41481  -0.00017  -0.00340  -0.04548  -0.04880  -0.46362
   D114       1.65436  -0.00023  -0.00477  -0.04121  -0.04602   1.60835
   D115      -2.51401   0.00017  -0.00604  -0.04942  -0.05555  -2.56956
   D116       2.82779  -0.00029  -0.00697  -0.05619  -0.06313   2.76466
   D117      -1.38622  -0.00035  -0.00834  -0.05192  -0.06035  -1.44657
   D118       0.72859   0.00005  -0.00961  -0.06013  -0.06988   0.65871
   D119       3.10572   0.00011  -0.00666  -0.00310  -0.00972   3.09600
   D120      -0.02972   0.00010  -0.00500   0.00209  -0.00287  -0.03259
   D121      -0.00844   0.00013  -0.00285  -0.00464  -0.00753  -0.01597
   D122       3.13930   0.00011  -0.00119   0.00054  -0.00068   3.13862
         Item               Value     Threshold  Converged?
 Maximum Force            0.001529     0.000450     NO 
 RMS     Force            0.000250     0.000300     YES
 Maximum Displacement     0.342189     0.001800     NO 
 RMS     Displacement     0.055347     0.001200     NO 
 Predicted change in Energy=-1.478576D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062057    3.307726    1.827586
      2          6           0       -4.049656    2.486047    0.514677
      3          6           0       -2.698053    1.914165    0.173766
      4          6           0       -2.298663    0.721200   -0.409686
      5          7           0       -1.504108    2.606412    0.422937
      6          6           0       -0.445914    1.861951    0.002814
      7          7           0       -0.892867    0.695583   -0.513953
      8          6           0        4.112025    2.286960    2.563082
      9          6           0        4.674911    1.001921    1.894456
     10          6           0        3.862663    0.580098    0.700179
     11          6           0        2.615277   -0.016807    0.610921
     12          7           0        4.236497    0.819825   -0.629873
     13          6           0        3.244660    0.399511   -1.468535
     14          7           0        2.229917   -0.112329   -0.742015
     15          1           0       -3.715486    2.714126    2.682051
     16          1           0       -5.081699    3.640125    2.045490
     17          1           0       -3.447069    4.215747    1.754646
     18          1           0       -4.767738    1.661681    0.584089
     19          1           0       -4.391794    3.122283   -0.313981
     20          1           0       -2.915800   -0.092574   -0.754606
     21          1           0       -1.446981    3.519311    0.861170
     22          1           0        0.584093    2.168159    0.080157
     23          1           0        4.109087    3.134452    1.866741
     24          1           0        3.088483    2.127340    2.924094
     25          1           0        4.731892    2.561824    3.422843
     26          1           0        4.682516    0.187318    2.627681
     27          1           0        5.719651    1.164551    1.600316
     28          1           0        1.990568   -0.369352    1.416181
     29          1           0        5.115979    1.233822   -0.922021
     30          1           0        3.288471    0.470495   -2.543465
     31          8           0        0.098926   -0.820851   -3.314658
     32          1           0        0.213590   -1.661757   -3.798369
     33          1           0       -0.214975   -0.110946   -3.907889
     34          6           0       -2.877940   -3.551924    2.497945
     35          1           0       -2.637859   -4.472218    3.044675
     36          1           0       -2.512060   -2.701536    3.088397
     37          1           0       -3.969827   -3.478288    2.443148
     38          6           0       -2.266164   -3.562276    1.083109
     39          1           0       -2.538047   -2.641441    0.548282
     40          1           0       -2.676945   -4.402556    0.507691
     41          6           0       -0.710737   -3.685032    1.146769
     42          1           0       -0.445762   -4.591990    1.702880
     43          1           0       -0.307310   -2.826750    1.696661
     44          6           0       -0.084858   -3.714350   -0.230414
     45          8           0        0.095878   -2.643568   -0.925353
     46          7           0        0.258987   -4.907005   -0.751183
     47          1           0        0.645163   -4.974633   -1.687653
     48          1           0        0.132373   -5.767606   -0.230286
     49         30           0        0.355121   -0.717703   -1.266344
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548883   0.000000
     3  C    2.556881   1.506685   0.000000
     4  C    3.847735   2.652378   1.386757   0.000000
     5  N    3.001330   2.550043   1.402425   2.208756   0.000000
     6  C    4.300762   3.693028   2.259221   2.214531   1.360331
     7  N    4.727564   3.772156   2.283987   1.409890   2.214192
     8  C    8.270341   8.417163   7.226685   7.237809   6.018573
     9  C    9.036360   8.956812   7.625848   7.349735   6.551338
    10  C    8.456488   8.140752   6.715641   6.262080   5.743260
    11  C    7.557750   7.120033   5.670206   5.072780   4.887326
    12  N    9.005263   8.529163   7.066215   6.539612   6.103675
    13  C    8.527030   7.841798   6.348792   5.652705   5.567663
    14  N    7.608454   6.911142   5.406499   4.616628   4.763572
    15  H    1.096622   2.204812   2.822517   3.941824   3.163130
    16  H    1.094368   2.177245   3.487701   4.721578   4.062068
    17  H    1.099106   2.211899   2.890932   4.267907   2.852807
    18  H    2.180306   1.095463   2.125020   2.822840   3.401436
    19  H    2.174724   1.099331   2.136868   3.186779   3.024550
    20  H    4.420821   3.089659   2.221776   1.077987   3.265579
    21  H    2.795953   2.821632   2.148068   3.189022   1.014247
    22  H    5.093018   4.664921   3.293290   3.262502   2.161053
    23  H    8.173075   8.295396   7.119861   7.215619   5.819910
    24  H    7.329793   7.542347   6.410441   6.489427   5.251399
    25  H    8.968543   9.250879   8.135112   8.216136   6.920197
    26  H    9.319048   9.273606   7.967214   7.632004   6.999088
    27  H   10.016319   9.917879   8.570572   8.278286   7.459750
    28  H    7.093971   6.741685   5.361084   4.787546   4.696219
    29  H    9.802947   9.361679   7.919767   7.449979   6.893364
    30  H    9.010341   8.201390   6.730973   5.985979   6.027479
    31  O    7.797538   6.542944   5.241422   4.070039   5.318408
    32  H    8.638766   7.347238   6.086274   4.844901   6.243971
    33  H    7.706039   6.403768   5.189090   4.155917   5.272756
    34  C    6.993304   6.462458   5.942415   5.200910   6.642151
    35  H    8.002323   7.537341   7.002260   6.246539   7.633211
    36  H    6.332721   5.991598   5.462085   4.898698   6.024530
    37  H    6.814500   6.268865   5.987158   5.344825   6.869105
    38  C    7.139776   6.331364   5.568200   4.536260   6.250542
    39  H    6.273102   5.345767   4.573774   3.504619   5.350205
    40  H    7.944124   7.024047   6.325577   5.218961   7.106924
    41  C    7.784184   7.044866   6.020563   4.935478   6.382448
    42  H    8.688996   8.031095   7.052735   6.010504   7.387513
    43  H    7.193543   6.605153   5.523689   4.581499   5.707359
    44  C    8.328446   7.397277   6.218708   4.960561   6.511003
    45  O    7.764341   6.750710   5.457751   4.161899   5.651560
    46  N    9.633445   8.650088   7.491861   6.191517   7.806311
    47  H   10.154423   9.085887   7.880198   6.537723   8.157586
    48  H   10.207337   9.282625   8.196596   6.931574   8.557391
    49  Zn   6.729632   5.730455   4.280481   3.137973   4.166551
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351750   0.000000
     8  C    5.245037   6.086836   0.000000
     9  C    5.526373   6.074078   1.554099   0.000000
    10  C    4.548989   4.909432   2.538890   1.504652   0.000000
    11  C    3.642858   3.752321   3.370242   2.631988   1.385725
    12  N    4.838522   5.132178   3.516097   2.568579   1.402234
    13  C    4.233666   4.256526   4.535275   3.703812   2.262269
    14  N    3.407730   3.233654   4.496953   3.764376   2.285878
    15  H    4.312148   4.717641   7.840061   8.599460   8.118512
    16  H    5.368886   5.724281   9.307176  10.108133   9.548572
    17  H    4.197166   4.905308   7.843067   8.735833   8.231769
    18  H    4.365336   4.141699   9.119078   9.555939   8.698685
    19  H    4.154367   4.262787   9.016108   9.569653   8.696395
    20  H    3.239473   2.184345   8.127703   8.113836   6.965375
    21  H    2.117960   3.189270   5.942873   6.699439   6.071014
    22  H    1.077339   2.168607   4.315708   4.624562   3.695319
    23  H    5.083455   6.052712   1.096879   2.206493   2.818920
    24  H    4.593068   5.451720   1.097017   2.200789   2.817642
    25  H    6.244686   7.114712   1.094977   2.184608   3.477886
    26  H    5.999593   6.419743   2.176724   1.096018   2.131126
    27  H    6.407228   6.958121   2.184303   1.097474   2.144816
    28  H    3.593434   3.629560   3.587751   3.052021   2.217849
    29  H    5.673140   6.046689   3.776634   2.860220   2.151672
    30  H    4.729199   4.653297   5.482209   4.679719   3.295898
    31  O    4.301150   3.335742   7.766033   7.169170   5.678670
    32  H    5.224983   4.191502   8.441458   7.707582   6.211166
    33  H    4.386257   3.553706   8.145327   7.669202   6.191847
    34  C    6.438204   5.572554   9.108041   8.840093   8.108100
    35  H    7.360655   6.512680   9.564484   9.206835   8.560336
    36  H    5.883468   5.209523   8.309004   8.172738   7.557103
    37  H    6.847726   5.969366   9.928182   9.752171   8.992016
    38  C    5.822593   4.750360   8.779817   8.346778   7.407322
    39  H    4.995507   3.869197   8.518921   8.192254   7.167320
    40  H    6.669066   5.497064   9.750096   9.229370   8.223769
    41  C    5.669902   4.688386   7.805745   7.178563   6.269511
    42  H    6.674097   5.750885   8.296585   7.586161   6.805765
    43  H    4.987208   4.199586   6.814047   6.286523   5.476155
    44  C    5.592842   4.492302   7.837931   7.029487   5.906878
    45  O    4.631925   3.506679   7.253187   6.496804   5.217572
    46  N    6.847201   5.724687   8.808143   7.836785   6.723187
    47  H    7.126500   5.991199   9.100473   8.049197   6.849021
    48  H    7.654991   6.550145   9.408324   8.424706   7.421198
    49  Zn   2.984465   2.030011   6.148726   5.622130   4.225441
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206327   0.000000
    13  C    2.212144   1.365196   0.000000
    14  N    1.409987   2.215367   1.348893   0.000000
    15  H    7.199038   8.819935   8.427837   7.420304   0.000000
    16  H    8.641446  10.096556   9.600948   8.678181   1.768960
    17  H    7.481622   8.732434   8.350556   7.562654   1.785215
    18  H    7.571457   9.124620   8.366891   7.339813   2.572221
    19  H    7.733588   8.935800   8.189134   7.381937   3.098417
    20  H    5.697650   7.211337   6.221182   5.145771   4.508622
    21  H    5.391539   6.466248   6.096898   5.410970   3.018285
    22  H    3.030098   3.957550   3.550377   2.930073   5.055128
    23  H    3.706614   3.406877   4.399000   4.569297   7.878157
    24  H    3.189367   3.957046   4.722814   4.381052   6.833514
    25  H    4.363061   4.438973   5.550949   5.545901   8.481166
    26  H    2.895249   3.348231   4.346428   4.178502   8.770072
    27  H    3.465782   2.700430   4.016057   4.392628   9.622533
    28  H    1.078421   3.262618   3.238129   2.186586   6.608277
    29  H    3.188651   1.015004   2.120517   3.189652   9.652741
    30  H    3.262025   2.163937   1.078163   2.169204   9.021936
    31  O    4.731667   5.198017   3.846179   3.414911   7.937652
    32  H    5.283540   5.690466   4.343309   3.975877   8.751105
    33  H    5.332807   5.606008   4.263811   4.000032   7.978842
    34  C    6.799510   8.916874   8.296567   6.958330   6.324458
    35  H    7.305428   9.421507   8.871687   7.552675   7.275735
    36  H    6.295653   8.471631   7.970065   6.622870   5.562621
    37  H    7.661756   9.760174   9.076751   7.740270   6.202238
    38  C    6.051593   8.026314   7.250918   5.953819   6.637046
    39  H    5.783543   7.698237   6.837736   5.549302   5.883998
    40  H    6.874086   8.738593   7.875958   6.636649   7.513560
    41  C    4.980499   6.922811   6.258471   4.997915   7.234283
    42  H    5.612008   7.526821   6.970808   5.762303   8.064069
    43  H    4.197157   6.273473   5.748366   4.444406   6.579360
    44  C    4.655147   6.276338   5.435300   4.312131   7.936574
    45  O    3.950618   5.406212   4.412505   3.315857   7.499650
    46  N    5.596558   6.973657   6.130901   5.183972   9.255548
    47  H    5.809030   6.898719   5.973845   5.200738   9.860355
    48  H    6.320137   7.771599   7.018042   6.053405   9.758458
    49  Zn   3.020544   4.223053   3.104591   2.038691   6.628508
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.757256   0.000000
    18  H    2.479618   3.104453   0.000000
    19  H    2.512216   2.523368   1.755341   0.000000
    20  H    5.144385   5.014002   2.880831   3.564830   0.000000
    21  H    3.824707   2.298624   3.815101   3.195393   4.220648
    22  H    6.174983   4.821493   5.399312   5.081845   4.249352
    23  H    9.206422   7.633954   9.089130   8.776142   8.162977
    24  H    8.355378   6.960065   8.210523   8.211552   7.383243
    25  H    9.968270   8.509627   9.955489   9.875202   9.109561
    26  H   10.373077   9.114855   9.780456   9.980506   8.321816
    27  H   11.090347   9.662420  10.548231  10.475618   9.038641
    28  H    8.154073   7.120786   7.105785   7.477936   5.372278
    29  H   10.889860   9.454217  10.006963   9.712556   8.142287
    30  H   10.058072   8.824295   8.723705   8.425501   6.481516
    31  O    8.687368   7.977420   6.711752   6.687222   4.021545
    32  H    9.502669   8.875891   7.420566   7.499171   4.638956
    33  H    8.555598   7.825025   6.636846   6.388722   4.151866
    34  C    7.535704   7.823881   5.866503   7.398900   4.748434
    35  H    8.531168   8.820416   6.943745   8.487244   5.804574
    36  H    6.921514   7.106472   5.513375   7.001889   4.662442
    37  H    7.215691   7.742448   5.523771   7.165707   4.774900
    38  C    7.792817   7.895768   5.813486   7.152168   3.979706
    39  H    6.940451   7.021585   4.846613   6.115586   2.887375
    40  H    8.534189   8.742033   6.415000   7.761383   4.497376
    41  C    8.577350   8.383278   6.735222   7.875501   4.624207
    42  H    9.453941   9.305201   7.683721   8.896567   5.690789
    43  H    8.045927   7.710916   6.424893   7.491107   4.504292
    44  C    9.178042   8.839194   7.175966   8.080608   4.626691
    45  O    8.667065   8.172214   6.668459   7.331986   3.950561
    46  N   10.459337  10.160642   8.378458   9.289262   5.766978
    47  H   10.997607  10.632915   8.860078   9.634209   6.114372
    48  H   10.994139  10.789796   8.936923   9.975231   6.463146
    49  Zn   7.714786   6.922569   5.943842   6.179457   3.369212
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.561417   0.000000
    23  H    5.659433   4.068315   0.000000
    24  H    5.173362   3.789672   1.781545   0.000000
    25  H    6.757028   5.341606   1.771227   1.771530   0.000000
    26  H    7.196768   5.216386   3.097329   2.528337   2.504596
    27  H    7.579699   5.449042   2.558399   3.098773   2.499929
    28  H    5.219816   3.194072   4.119195   3.116519   4.487019
    29  H    7.174655   4.734484   3.521848   4.438662   4.559491
    30  H    6.581135   4.132689   5.217278   5.716585   6.484902
    31  O    6.218068   4.549102   7.653280   7.520060   8.848773
    32  H    7.163258   5.463377   8.382838   8.234912   9.507870
    33  H    6.118867   4.662332   7.910529   7.911938   9.238768
    34  C    7.397907   7.109902   9.691469   8.248263   9.805248
    35  H    8.369613   7.953864  10.235733   8.738404  10.194802
    36  H    6.692822   6.507657   8.910151   7.396697   8.960450
    37  H    7.604854   7.629173  10.456071   9.026302  10.637795
    38  C    7.132264   6.478253   9.279228   8.027030   9.589148
    39  H    6.264438   5.753186   8.904137   7.748780   9.390904
    40  H    8.024571   7.347887  10.232484   9.039840  10.577881
    41  C    7.247495   6.088849   8.381791   7.167749   8.592202
    42  H    8.216089   7.028047   8.970585   7.689711   8.996857
    43  H    6.501491   5.325110   7.420878   6.130336   7.576939
    44  C    7.441289   5.928563   8.300200   7.358421   8.714225
    45  O    6.599482   4.939850   7.568828   6.821693   8.215568
    46  N    8.747160   7.131253   9.292030   8.425896   9.654677
    47  H    9.111567   7.358557   9.507352   8.813402   9.980817
    48  H    9.483272   7.954671   9.972884   9.001048  10.192170
    49  Zn   5.072098   3.192756   6.224755   5.755460   7.204159
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756733   0.000000
    28  H    3.004030   4.036437   0.000000
    29  H    3.726049   2.594494   4.219662   0.000000
    30  H    5.363237   4.854201   4.250729   2.559597   0.000000
    31  O    7.572126   7.726016   5.114978   5.925978   3.526402
    32  H    8.042667   8.212827   5.658577   6.378964   3.946666
    33  H    8.172396   8.196767   5.768615   6.256427   3.804453
    34  C    8.435595   9.847306   5.916193   9.924831   8.923021
    35  H    8.687523  10.183679   6.395924  10.412281   9.527808
    36  H    7.766574   9.215318   5.339387   9.474043   8.684804
    37  H    9.398605  10.777398   6.800475  10.774054   9.651016
    38  C    8.045453   9.294280   5.331554   9.028795   7.763328
    39  H    8.028843   9.153246   5.140427   8.704227   7.293241
    40  H    8.928772  10.133574   6.235204   9.723297   8.285070
    41  C    6.802601   8.066848   4.285250   7.900990   6.846890
    42  H    7.070805   8.435674   4.883500   8.471314   7.589776
    43  H    5.903370   7.229386   3.376051   7.263458   6.463756
    44  C    6.791140   7.800485   4.267046   7.211896   5.851708
    45  O    6.455635   7.246213   3.774214   6.343153   4.744295
    46  N    7.545626   8.497776   5.318471   7.831304   6.427096
    47  H    7.846533   8.616887   5.714238   7.688908   6.113012
    48  H    8.020779   9.089751   5.941792   8.621765   7.363807
    49  Zn   5.891422   6.367009   3.161009   5.156819   3.412829
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976856   0.000000
    33  H    0.976945   1.612661   0.000000
    34  C    7.078618   7.264562   7.743798   0.000000
    35  H    7.827106   7.928223   8.557407   1.097039   0.000000
    36  H    7.166124   7.479162   7.806137   1.098026   1.775684
    37  H    7.534524   7.730285   8.110091   1.095739   1.767447
    38  C    5.696439   5.795686   6.405397   1.541473   2.194059
    39  H    5.019011   5.236856   5.626502   2.178461   3.097368
    40  H    5.928273   5.865946   6.631482   2.173726   2.538242
    41  C    5.363154   5.422399   6.210429   2.557374   2.817004
    42  H    6.300307   6.267755   7.184271   2.762128   2.572946
    43  H    5.413130   5.641268   6.228571   2.788560   3.155339
    44  C    4.233046   4.127047   5.150269   3.907893   4.221183
    45  O    3.005176   3.038426   3.925089   4.624680   5.155425
    46  N    4.826353   4.451858   5.761216   4.715229   4.794715
    47  H    4.494377   3.951775   5.415232   5.652927   5.781487
    48  H    5.829653   5.440203   6.755976   4.627578   4.480802
    49  Zn   2.066849   2.705997   2.769643   5.714487   6.452844
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773351   0.000000
    38  C    2.196024   2.181566   0.000000
    39  H    2.540959   2.518100   1.099044   0.000000
    40  H    3.095271   2.504358   1.098143   1.767051   0.000000
    41  C    2.825235   3.513547   1.561562   2.187769   2.188433
    42  H    3.124590   3.769266   2.181351   3.084704   2.538216
    43  H    2.610274   3.794176   2.180494   2.515810   3.084150
    44  C    4.234573   4.721932   2.550796   2.788483   2.781608
    45  O    4.786950   5.345420   3.233757   3.018139   3.582764
    46  N    5.223521   5.488884   3.398427   3.826851   3.234027
    47  H    6.160007   6.371869   4.260012   4.536080   4.022836
    48  H    5.235215   5.405208   3.513042   4.184522   3.209399
    49  Zn   5.578538   6.331377   4.525777   3.919701   5.091047
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096378   0.000000
    43  H    1.096258   1.770672   0.000000
    44  C    1.513015   2.153632   2.133292   0.000000
    45  O    2.455395   3.316223   2.659149   1.289256   0.000000
    46  N    2.456787   2.572612   3.261915   1.346052   2.275980
    47  H    3.396393   3.582213   4.119975   2.060290   2.513301
    48  H    2.635190   2.335261   3.543315   2.064716   3.200635
    49  Zn   3.970417   4.946494   3.696795   3.201035   1.972926
                   46         47         48         49
    46  N    0.000000
    47  H    1.015226   0.000000
    48  H    1.013902   1.736571   0.000000
    49  Zn   4.221953   4.287549   5.159898   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.492911   -4.632765    0.806908
      2          6           0        3.577421   -3.594097   -0.338982
      3          6           0        2.352255   -2.725103   -0.456963
      4          6           0        2.170659   -1.391089   -0.789415
      5          7           0        1.058268   -3.214539   -0.227079
      6          6           0        0.150655   -2.219554   -0.418770
      7          7           0        0.795136   -1.082705   -0.764378
      8          6           0       -4.260353   -2.248067    2.418943
      9          6           0       -4.587840   -0.778693    2.033044
     10          6           0       -3.770696   -0.302744    0.862691
     11          6           0       -2.435249    0.054989    0.768652
     12          7           0       -4.253710   -0.216599   -0.450905
     13          6           0       -3.242685    0.158073   -1.288288
     14          7           0       -2.109466    0.325973   -0.576152
     15          1           0        3.317471   -4.153833    1.777694
     16          1           0        4.435004   -5.185529    0.874397
     17          1           0        2.705229   -5.379323    0.632998
     18          1           0        4.448980   -2.946948   -0.191934
     19          1           0        3.741308   -4.118110   -1.291390
     20          1           0        2.919788   -0.658214   -1.041910
     21          1           0        0.841933   -4.165638    0.050959
     22          1           0       -0.914407   -2.335584   -0.305451
     23          1           0       -4.463816   -2.936628    1.589708
     24          1           0       -3.208239   -2.353624    2.711108
     25          1           0       -4.877198   -2.556316    3.269507
     26          1           0       -4.393626   -0.127825    2.893223
     27          1           0       -5.657817   -0.684476    1.807833
     28          1           0       -1.711466    0.127963    1.564770
     29          1           0       -5.212374   -0.396251   -0.731834
     30          1           0       -3.355707    0.297522   -2.351403
     31          8           0       -0.016392    1.086517   -3.165018
     32          1           0        0.015069    2.008931   -3.485035
     33          1           0        0.117330    0.453033   -3.896617
     34          6           0        3.746327    2.081071    2.747651
     35          1           0        3.724633    2.912223    3.463340
     36          1           0        3.248416    1.220035    3.212798
     37          1           0        4.796852    1.814941    2.585734
     38          6           0        3.076332    2.468889    1.414668
     39          1           0        3.129648    1.629025    0.707785
     40          1           0        3.616922    3.308942    0.958608
     41          6           0        1.582664    2.867899    1.634266
     42          1           0        1.534428    3.689125    2.359044
     43          1           0        1.044328    2.013842    2.061541
     44          6           0        0.904637    3.269664    0.342724
     45          8           0        0.476745    2.400027   -0.507464
     46          7           0        0.780577    4.581292    0.066866
     47          1           0        0.367657    4.893075   -0.806616
     48          1           0        1.104281    5.290727    0.714875
     49         30           0       -0.181177    0.654726   -1.150504
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1979560      0.1712898      0.1235555
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1932.0879494045 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12426 LenP2D=   47833.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.82D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999908   -0.003239   -0.001273    0.013094 Ang=  -1.55 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08800876     A.U. after   11 cycles
            NFock= 11  Conv=0.49D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12426 LenP2D=   47833.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000280661   -0.000285552   -0.000393537
      3        6          -0.000306594    0.000057517    0.001052894
      4        6           0.000333926    0.000017802   -0.000173799
      5        7          -0.000135911    0.000643882   -0.000575690
      6        6          -0.000294476   -0.000629636   -0.000183589
      7        7          -0.000216187    0.000764608   -0.000562653
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000148594   -0.000156737    0.000044765
     10        6           0.000143985   -0.001223260   -0.000044968
     11        6          -0.000529378    0.001652357   -0.000496441
     12        7          -0.000053525    0.000821766    0.000328649
     13        6          -0.000309554   -0.000436665   -0.000286330
     14        7           0.000464157   -0.000401517    0.000778868
     15        1           0.000097306    0.000121590   -0.000137450
     16        1          -0.000107773    0.000075392   -0.000107408
     17        1          -0.000086966    0.000029053    0.000216075
     18        1           0.000077801   -0.000078823    0.000013466
     19        1          -0.000205274    0.000084490    0.000005450
     20        1          -0.000197350    0.000026962    0.000125470
     21        1          -0.000007783   -0.000146546   -0.000034174
     22        1           0.000213206    0.000008000    0.000194732
     23        1           0.000038090   -0.000001586    0.000029588
     24        1           0.000152356    0.000037321   -0.000035952
     25        1           0.000076567   -0.000013997    0.000068674
     26        1           0.000209152   -0.000030480    0.000053081
     27        1           0.000004689    0.000017337   -0.000034492
     28        1          -0.000107923    0.000126834   -0.000012287
     29        1          -0.000109146    0.000051555    0.000025394
     30        1           0.000170605   -0.000099021   -0.000042862
     31        8           0.000905285    0.000487141    0.000352260
     32        1          -0.000510278   -0.000373367    0.000040580
     33        1          -0.000385998    0.000169027    0.000506563
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000055969    0.000046769   -0.000086163
     36        1          -0.000035694   -0.000153620    0.000050328
     37        1           0.000000861    0.000098725   -0.000014475
     38        6           0.000132477   -0.000162838   -0.000210079
     39        1           0.000083707    0.000042622    0.000009150
     40        1          -0.000076001   -0.000104534   -0.000007554
     41        6          -0.000320341    0.000030314   -0.000242318
     42        1           0.000214435    0.000213018    0.000023774
     43        1           0.000341053    0.000024264    0.000085748
     44        6           0.000396069   -0.002226713    0.000691301
     45        8           0.000019028    0.001301871   -0.001026103
     46        7          -0.000716173    0.001247085   -0.000082580
     47        1           0.000313940    0.000168893   -0.000049953
     48        1          -0.000132031    0.000040640    0.000189066
     49       30           0.000118763   -0.001535280   -0.000098499
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002226713 RMS     0.000427917

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001448968 RMS     0.000231055
 Search for a local minimum.
 Step number  13 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   11   12   13
 DE= -1.76D-04 DEPred=-1.48D-04 R= 1.19D+00
 TightC=F SS=  1.41D+00  RLast= 2.59D-01 DXNew= 5.0454D+00 7.7794D-01
 Trust test= 1.19D+00 RLast= 2.59D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00092   0.00228   0.00230   0.00231   0.00244
     Eigenvalues ---    0.00409   0.00525   0.00647   0.00923   0.01160
     Eigenvalues ---    0.01328   0.01456   0.01498   0.01873   0.01879
     Eigenvalues ---    0.01905   0.01952   0.02081   0.02154   0.02206
     Eigenvalues ---    0.02253   0.02296   0.02382   0.02487   0.02577
     Eigenvalues ---    0.02868   0.03171   0.03633   0.03864   0.04009
     Eigenvalues ---    0.04100   0.04320   0.04686   0.04790   0.05183
     Eigenvalues ---    0.05291   0.05339   0.05351   0.05395   0.05407
     Eigenvalues ---    0.05474   0.05504   0.05566   0.05591   0.06242
     Eigenvalues ---    0.07416   0.07984   0.08792   0.09181   0.09330
     Eigenvalues ---    0.09597   0.10865   0.11905   0.12287   0.12861
     Eigenvalues ---    0.12910   0.12957   0.13087   0.15273   0.15756
     Eigenvalues ---    0.15878   0.15995   0.15998   0.15999   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16003   0.16007   0.16007
     Eigenvalues ---    0.16021   0.16048   0.16110   0.16481   0.18847
     Eigenvalues ---    0.20769   0.21953   0.22109   0.22260   0.22791
     Eigenvalues ---    0.23075   0.23557   0.24294   0.24725   0.24849
     Eigenvalues ---    0.25305   0.25510   0.27235   0.27374   0.27745
     Eigenvalues ---    0.28387   0.30365   0.31868   0.32189   0.33459
     Eigenvalues ---    0.33565   0.33852   0.33861   0.33875   0.33930
     Eigenvalues ---    0.33949   0.33964   0.33966   0.34046   0.34087
     Eigenvalues ---    0.34124   0.34171   0.34175   0.34189   0.34205
     Eigenvalues ---    0.34230   0.36184   0.36269   0.36340   0.36439
     Eigenvalues ---    0.39544   0.40362   0.42693   0.43129   0.44950
     Eigenvalues ---    0.45095   0.45139   0.45174   0.45370   0.45647
     Eigenvalues ---    0.50256   0.50713   0.51351   0.51797   0.53431
     Eigenvalues ---    0.53686   0.57118   0.707741000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    13   12   11   10    9
 RFO step:  Lambda=-4.47514744D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.79868   -0.59078   -0.53268    0.31338    0.01139
 Iteration  1 RMS(Cart)=  0.07911897 RMS(Int)=  0.00108438
 Iteration  2 RMS(Cart)=  0.00292515 RMS(Int)=  0.00018975
 Iteration  3 RMS(Cart)=  0.00000103 RMS(Int)=  0.00018975
 Iteration  4 RMS(Cart)=  0.00000286 RMS(Int)=  0.00018975
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00018975
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00040  -0.00001   0.00000   0.00000  -7.67618
    Y1        6.25070   0.00040   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00003   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00038   0.00000   0.00000   0.00000   7.77060
    Y8        4.32173   0.00006   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352   0.00010   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00017   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216  -0.00011   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00018   0.00000   0.00000   0.00000   4.72043
    R1        2.92696  -0.00014  -0.00073  -0.00040  -0.00131   2.92566
    R2        2.07232  -0.00014  -0.00007  -0.00004  -0.00024   2.07207
    R3        2.06806   0.00010  -0.00010   0.00024   0.00023   2.06829
    R4        2.07701  -0.00004  -0.00004  -0.00017  -0.00006   2.07695
    R5        2.84722  -0.00068   0.00018  -0.00108  -0.00100   2.84623
    R6        2.07013   0.00001  -0.00023   0.00028   0.00005   2.07017
    R7        2.07744   0.00011   0.00045  -0.00019   0.00026   2.07770
    R8        2.62059  -0.00018  -0.00061  -0.00016  -0.00099   2.61961
    R9        2.65020  -0.00005   0.00029   0.00004   0.00038   2.65058
   R10        2.66431  -0.00024   0.00006   0.00027   0.00023   2.66454
   R11        2.03710   0.00005  -0.00014   0.00017   0.00003   2.03713
   R12        2.57065   0.00022   0.00023   0.00022   0.00052   2.57117
   R13        1.91665  -0.00015  -0.00008  -0.00011  -0.00020   1.91645
   R14        2.55444  -0.00035  -0.00064  -0.00075  -0.00139   2.55305
   R15        2.03588   0.00022   0.00006   0.00032   0.00037   2.03625
   R16        3.83616   0.00008   0.00267   0.00092   0.00345   3.83961
   R17        2.93682  -0.00001  -0.00017   0.00004  -0.00011   2.93672
   R18        2.07280  -0.00002  -0.00002  -0.00009  -0.00014   2.07266
   R19        2.07306  -0.00016  -0.00005  -0.00018  -0.00019   2.07287
   R20        2.06921   0.00009   0.00004   0.00016   0.00016   2.06937
   R21        2.84338   0.00009   0.00023   0.00073   0.00101   2.84439
   R22        2.07117   0.00006   0.00017   0.00014   0.00031   2.07149
   R23        2.07392   0.00002  -0.00012   0.00008  -0.00004   2.07388
   R24        2.61864  -0.00021   0.00042  -0.00010   0.00038   2.61902
   R25        2.64984  -0.00012  -0.00053  -0.00021  -0.00077   2.64907
   R26        2.66449  -0.00042  -0.00119  -0.00061  -0.00174   2.66275
   R27        2.03792   0.00001  -0.00006   0.00005  -0.00001   2.03791
   R28        2.57985   0.00025   0.00012   0.00049   0.00058   2.58043
   R29        1.91808  -0.00008  -0.00001  -0.00016  -0.00017   1.91791
   R30        2.54904  -0.00007   0.00012   0.00007   0.00020   2.54924
   R31        2.03743   0.00004  -0.00010   0.00006  -0.00005   2.03739
   R32        3.85257   0.00008   0.00556   0.00347   0.00909   3.86166
   R33        1.84599   0.00024   0.00038   0.00013   0.00051   1.84650
   R34        1.84616  -0.00006   0.00020   0.00002   0.00023   1.84638
   R35        3.90578  -0.00091   0.00619  -0.00130   0.00489   3.91067
   R36        2.07310  -0.00007   0.00004  -0.00009   0.00012   2.07322
   R37        2.07497  -0.00010   0.00002  -0.00021  -0.00028   2.07469
   R38        2.07065   0.00001   0.00009  -0.00006  -0.00007   2.07058
   R39        2.91296   0.00018   0.00035   0.00013   0.00049   2.91345
   R40        2.07689   0.00001   0.00016  -0.00019  -0.00003   2.07686
   R41        2.07519   0.00011  -0.00014   0.00048   0.00034   2.07553
   R42        2.95092   0.00000   0.00104   0.00047   0.00160   2.95253
   R43        2.07185  -0.00011  -0.00010   0.00003  -0.00007   2.07178
   R44        2.07163   0.00019  -0.00002  -0.00021  -0.00023   2.07140
   R45        2.85918  -0.00028   0.00019  -0.00059  -0.00039   2.85880
   R46        2.43634   0.00079  -0.00052   0.00132   0.00064   2.43698
   R47        2.54367  -0.00145  -0.00052  -0.00129  -0.00181   2.54186
   R48        3.72829  -0.00076  -0.00481  -0.00543  -0.01039   3.71790
   R49        1.91850   0.00015   0.00032  -0.00004   0.00027   1.91877
   R50        1.91600   0.00008  -0.00001   0.00018   0.00017   1.91617
    A1        1.95065  -0.00003   0.00014   0.00001   0.00029   1.95094
    A2        1.91492  -0.00017  -0.00101   0.00015  -0.00084   1.91407
    A3        1.95793   0.00033   0.00100  -0.00003   0.00095   1.95888
    A4        1.87939   0.00013  -0.00023   0.00040   0.00021   1.87960
    A5        1.89871  -0.00017   0.00015  -0.00033  -0.00019   1.89852
    A6        1.85836  -0.00010  -0.00012  -0.00019  -0.00047   1.85789
    A7        1.98268  -0.00048   0.00055  -0.00314  -0.00274   1.97994
    A8        1.91799   0.00013  -0.00120   0.00016  -0.00112   1.91687
    A9        1.90649   0.00009   0.00152   0.00029   0.00199   1.90848
   A10        1.89309   0.00002  -0.00102   0.00055  -0.00043   1.89266
   A11        1.90531   0.00034   0.00030   0.00203   0.00237   1.90767
   A12        1.85384  -0.00007  -0.00022   0.00035   0.00011   1.85395
   A13        2.31866  -0.00042   0.00026  -0.00047  -0.00042   2.31824
   A14        2.13668   0.00040  -0.00003   0.00040   0.00055   2.13723
   A15        1.82781   0.00002  -0.00020   0.00012  -0.00010   1.82771
   A16        1.91125   0.00008   0.00028  -0.00028   0.00011   1.91136
   A17        2.23846  -0.00025   0.00055  -0.00090  -0.00035   2.23811
   A18        2.13347   0.00018  -0.00094   0.00115   0.00022   2.13369
   A19        1.91479  -0.00018  -0.00010  -0.00011  -0.00024   1.91455
   A20        2.17609   0.00009  -0.00028  -0.00005  -0.00031   2.17578
   A21        2.19224   0.00009   0.00033   0.00010   0.00045   2.19269
   A22        1.91035   0.00005   0.00004  -0.00001  -0.00004   1.91031
   A23        2.17244  -0.00005   0.00061   0.00011   0.00075   2.17320
   A24        2.20039   0.00000  -0.00068  -0.00007  -0.00071   2.19967
   A25        1.86057   0.00003  -0.00005   0.00030   0.00022   1.86079
   A26        2.28239  -0.00019  -0.00920  -0.00620  -0.01605   2.26634
   A27        2.14021   0.00016   0.00933   0.00599   0.01558   2.15579
   A28        1.94627   0.00002   0.00001  -0.00025  -0.00023   1.94604
   A29        1.93821   0.00004   0.00003   0.00036   0.00036   1.93857
   A30        1.91807  -0.00008   0.00014  -0.00017  -0.00002   1.91805
   A31        1.89530   0.00000  -0.00016   0.00015  -0.00003   1.89527
   A32        1.88182   0.00001   0.00016   0.00002   0.00023   1.88205
   A33        1.88212   0.00001  -0.00019  -0.00011  -0.00031   1.88181
   A34        1.95819  -0.00014  -0.00015   0.00104   0.00097   1.95916
   A35        1.90631   0.00001   0.00025   0.00010   0.00035   1.90666
   A36        1.91513   0.00008  -0.00039  -0.00054  -0.00099   1.91414
   A37        1.90326   0.00013   0.00046   0.00103   0.00146   1.90472
   A38        1.92058  -0.00001   0.00002  -0.00103  -0.00103   1.91955
   A39        1.85754  -0.00007  -0.00017  -0.00067  -0.00083   1.85671
   A40        2.28871   0.00023  -0.00105   0.00094  -0.00002   2.28870
   A41        2.16641  -0.00020   0.00072  -0.00039   0.00027   2.16668
   A42        1.82609  -0.00004   0.00033  -0.00057  -0.00026   1.82583
   A43        1.91454   0.00017   0.00007   0.00052   0.00063   1.91517
   A44        2.23213  -0.00004   0.00037  -0.00015   0.00022   2.23235
   A45        2.13651  -0.00013  -0.00048  -0.00036  -0.00085   2.13567
   A46        1.91386  -0.00003  -0.00074   0.00072  -0.00001   1.91384
   A47        2.18187   0.00002  -0.00005  -0.00039  -0.00044   2.18143
   A48        2.18740   0.00001   0.00078  -0.00041   0.00037   2.18778
   A49        1.90974  -0.00015   0.00057  -0.00082  -0.00022   1.90953
   A50        2.16842  -0.00004  -0.00036  -0.00030  -0.00070   2.16773
   A51        2.20501   0.00019  -0.00017   0.00113   0.00093   2.20593
   A52        1.86033   0.00007  -0.00027   0.00030  -0.00003   1.86029
   A53        2.11558  -0.00008   0.00990   0.00592   0.01587   2.13146
   A54        2.29957   0.00001  -0.00820  -0.00507  -0.01352   2.28605
   A55        1.94181   0.00038  -0.00185   0.00057  -0.00122   1.94059
   A56        2.11664   0.00020   0.00767   0.00554   0.01327   2.12991
   A57        2.22100  -0.00061  -0.00535  -0.00761  -0.01290   2.20810
   A58        1.88471  -0.00004  -0.00017  -0.00018  -0.00041   1.88430
   A59        1.87483   0.00009  -0.00023   0.00058   0.00030   1.87514
   A60        1.94436  -0.00014   0.00009  -0.00078  -0.00079   1.94357
   A61        1.88272  -0.00006  -0.00015  -0.00029  -0.00032   1.88240
   A62        1.94606   0.00016   0.00018   0.00114   0.00135   1.94741
   A63        1.92840  -0.00002   0.00026  -0.00047  -0.00017   1.92824
   A64        1.92074  -0.00001   0.00061  -0.00140  -0.00097   1.91977
   A65        1.91519  -0.00011  -0.00067   0.00034  -0.00029   1.91489
   A66        1.93738   0.00019   0.00053   0.00115   0.00190   1.93928
   A67        1.86877   0.00006  -0.00100   0.00017  -0.00081   1.86796
   A68        1.90934  -0.00017   0.00193  -0.00247  -0.00059   1.90875
   A69        1.91114   0.00003  -0.00146   0.00218   0.00066   1.91180
   A70        1.90333   0.00022  -0.00031   0.00082   0.00065   1.90398
   A71        1.90229   0.00024   0.00059   0.00239   0.00297   1.90527
   A72        1.95676  -0.00020  -0.00052  -0.00201  -0.00277   1.95400
   A73        1.87999  -0.00017   0.00041  -0.00097  -0.00059   1.87940
   A74        1.92377   0.00000  -0.00151   0.00073  -0.00065   1.92312
   A75        1.89602  -0.00009   0.00139  -0.00091   0.00049   1.89651
   A76        2.13238  -0.00010   0.00126   0.00077   0.00126   2.13364
   A77        2.06575   0.00053  -0.00017   0.00009   0.00022   2.06597
   A78        2.08466  -0.00043  -0.00125  -0.00080  -0.00166   2.08300
   A79        2.10955  -0.00005  -0.00060  -0.00028  -0.00090   2.10865
   A80        2.11929  -0.00018  -0.00008  -0.00038  -0.00048   2.11882
   A81        2.05427   0.00023   0.00063   0.00077   0.00138   2.05566
   A82        1.83723  -0.00005  -0.00637  -0.00402  -0.01077   1.82646
   A83        1.90271  -0.00062  -0.00661  -0.00993  -0.01690   1.88581
   A84        2.13501   0.00037   0.00821   0.00563   0.01328   2.14829
   A85        1.96459   0.00046  -0.01615  -0.00607  -0.02296   1.94163
   A86        1.94577  -0.00007   0.01071   0.00921   0.02019   1.96596
   A87        1.67728  -0.00006   0.00833   0.00387   0.01258   1.68986
   A88        2.87800   0.00000  -0.00682   0.00668  -0.00079   2.87721
   A89        3.47610  -0.00031   0.01607   0.00419   0.02135   3.49745
    D1       -0.99822   0.00015   0.00689  -0.00263   0.00434  -0.99388
    D2        1.12606  -0.00007   0.00508  -0.00399   0.00107   1.12713
    D3       -3.12983  -0.00002   0.00501  -0.00331   0.00171  -3.12812
    D4       -3.08166   0.00013   0.00775  -0.00324   0.00446  -3.07720
    D5       -0.95737  -0.00009   0.00594  -0.00460   0.00118  -0.95619
    D6        1.06992  -0.00005   0.00587  -0.00392   0.00183   1.07174
    D7        1.13978   0.00016   0.00793  -0.00308   0.00500   1.14478
    D8       -3.01912  -0.00006   0.00612  -0.00444   0.00172  -3.01740
    D9       -0.99183  -0.00002   0.00605  -0.00376   0.00237  -0.98946
   D10        2.51207  -0.00009   0.01184  -0.00119   0.01043   2.52250
   D11       -0.64033  -0.00012   0.01097   0.00649   0.01726  -0.62307
   D12        0.37398   0.00007   0.01374   0.00032   0.01402   0.38800
   D13       -2.77842   0.00003   0.01286   0.00800   0.02085  -2.75757
   D14       -1.63885  -0.00005   0.01439  -0.00147   0.01285  -1.62600
   D15        1.49193  -0.00009   0.01352   0.00621   0.01968   1.51162
   D16        3.12935   0.00025   0.00491  -0.00066   0.00440   3.13375
   D17       -0.00655  -0.00003   0.00050   0.00600   0.00654   0.00000
   D18       -0.00281   0.00028   0.00567  -0.00736  -0.00156  -0.00438
   D19       -3.13871   0.00000   0.00125  -0.00071   0.00058  -3.13813
   D20       -3.12966  -0.00030  -0.00137  -0.00881  -0.01030  -3.13995
   D21        0.02391   0.00000  -0.00073  -0.00331  -0.00405   0.01986
   D22        0.00374  -0.00033  -0.00203  -0.00299  -0.00512  -0.00138
   D23       -3.12587  -0.00003  -0.00139   0.00251   0.00113  -3.12475
   D24        0.00091  -0.00014  -0.00728   0.01504   0.00763   0.00855
   D25       -3.13553  -0.00026  -0.01741  -0.00476  -0.02205   3.12561
   D26        3.13722   0.00012  -0.00313   0.00885   0.00564  -3.14033
   D27        0.00078   0.00000  -0.01327  -0.01095  -0.02404  -0.02327
   D28       -0.00334   0.00026  -0.00249   0.01269   0.01021   0.00687
   D29        3.14132   0.00027   0.00204   0.00314   0.00539  -3.13648
   D30        3.12614  -0.00005  -0.00314   0.00712   0.00388   3.13002
   D31       -0.01239  -0.00003   0.00139  -0.00242  -0.00093  -0.01332
   D32        0.00148  -0.00007   0.00591  -0.01679  -0.01082  -0.00934
   D33        3.13844   0.00004   0.01482   0.00097   0.01641  -3.12834
   D34        3.13995  -0.00009   0.00127  -0.00705  -0.00591   3.13404
   D35       -0.00628   0.00002   0.01019   0.01071   0.02132   0.01504
   D36       -2.97579   0.00027   0.01379   0.02470   0.03861  -2.93719
   D37        1.19588   0.00008   0.04037   0.03936   0.07966   1.27554
   D38       -0.73372   0.00043   0.02971   0.03880   0.06865  -0.66507
   D39        0.17166   0.00013   0.00237   0.00220   0.00455   0.17621
   D40       -1.93985  -0.00006   0.02895   0.01685   0.04560  -1.89425
   D41        2.41374   0.00029   0.01829   0.01630   0.03459   2.44833
   D42       -1.05180   0.00001  -0.00037  -0.00158  -0.00190  -1.05370
   D43        3.11891  -0.00007  -0.00102  -0.00362  -0.00462   3.11428
   D44        1.08888  -0.00004  -0.00073  -0.00257  -0.00326   1.08561
   D45        1.06461   0.00005  -0.00055  -0.00131  -0.00185   1.06276
   D46       -1.04787  -0.00003  -0.00120  -0.00335  -0.00457  -1.05244
   D47       -3.07790   0.00001  -0.00091  -0.00230  -0.00321  -3.08111
   D48       -3.13756   0.00004  -0.00067  -0.00133  -0.00202  -3.13958
   D49        1.03314  -0.00004  -0.00132  -0.00338  -0.00474   1.02840
   D50       -0.99688  -0.00001  -0.00103  -0.00232  -0.00339  -1.00027
   D51       -1.29388   0.00017   0.02033   0.01993   0.04018  -1.25369
   D52        1.76956  -0.00002   0.02061   0.01959   0.04016   1.80972
   D53        0.82036   0.00018   0.02086   0.02143   0.04226   0.86262
   D54       -2.39938  -0.00001   0.02113   0.02109   0.04224  -2.35715
   D55        2.85172   0.00017   0.02092   0.02064   0.04152   2.89324
   D56       -0.36802  -0.00002   0.02120   0.02030   0.04149  -0.32653
   D57        3.05478   0.00043   0.00136   0.00823   0.00960   3.06438
   D58       -0.08323   0.00000   0.00062   0.00344   0.00401  -0.07922
   D59       -0.01997   0.00060   0.00110   0.00853   0.00961  -0.01036
   D60        3.12520   0.00017   0.00037   0.00374   0.00402   3.12922
   D61       -3.06686  -0.00038  -0.00068  -0.01106  -0.01174  -3.07860
   D62        0.08548  -0.00006  -0.00204  -0.00356  -0.00563   0.07984
   D63        0.01392  -0.00051  -0.00052  -0.01127  -0.01176   0.00216
   D64       -3.11693  -0.00019  -0.00188  -0.00377  -0.00565  -3.12258
   D65        0.01900  -0.00047  -0.00131  -0.00281  -0.00411   0.01489
   D66       -3.00426  -0.00041  -0.01100  -0.01110  -0.02241  -3.02667
   D67       -3.12594  -0.00008  -0.00063   0.00166   0.00111  -3.12483
   D68        0.13398  -0.00001  -0.01032  -0.00663  -0.01719   0.11679
   D69       -0.00253   0.00023  -0.00029   0.01002   0.00971   0.00717
   D70       -3.13905   0.00032  -0.00256   0.00667   0.00405  -3.13500
   D71        3.12827  -0.00009   0.00107   0.00249   0.00356   3.13184
   D72       -0.00824  -0.00001  -0.00120  -0.00086  -0.00210  -0.01034
   D73       -0.00988   0.00015   0.00096  -0.00440  -0.00343  -0.01331
   D74        2.99596   0.00006   0.01405   0.00624   0.02006   3.01602
   D75        3.12651   0.00006   0.00329  -0.00097   0.00238   3.12889
   D76       -0.15085  -0.00003   0.01638   0.00966   0.02587  -0.12497
   D77        1.10410   0.00001  -0.01611  -0.01762  -0.03408   1.07002
   D78       -3.10859  -0.00051  -0.03707  -0.03540  -0.07235   3.10225
   D79       -1.24647  -0.00038  -0.02999  -0.02889  -0.05870  -1.30517
   D80       -1.88524   0.00010  -0.02982  -0.02904  -0.05921  -1.94445
   D81        0.18525  -0.00043  -0.05078  -0.04681  -0.09748   0.08777
   D82        2.04737  -0.00029  -0.04370  -0.04030  -0.08383   1.96354
   D83       -2.58443   0.00021  -0.01389   0.00913  -0.00414  -2.58857
   D84        1.66703   0.00039   0.00832   0.02399   0.03205   1.69908
   D85       -0.36301   0.00035  -0.00270   0.01355   0.01049  -0.35252
   D86        0.45602  -0.00030  -0.00464  -0.01099  -0.01502   0.44100
   D87       -1.57571  -0.00012   0.01756   0.00386   0.02117  -1.55454
   D88        2.67744  -0.00016   0.00655  -0.00658  -0.00039   2.67705
   D89        3.12033   0.00002   0.00352  -0.01253  -0.00901   3.11132
   D90        1.06825   0.00002   0.00478  -0.01211  -0.00728   1.06097
   D91       -1.04658  -0.00007   0.00670  -0.01582  -0.00915  -1.05573
   D92       -1.05586  -0.00002   0.00348  -0.01252  -0.00915  -1.06501
   D93       -3.10795  -0.00002   0.00474  -0.01209  -0.00741  -3.11536
   D94        1.06041  -0.00011   0.00666  -0.01580  -0.00929   1.05112
   D95        1.03775   0.00000   0.00358  -0.01245  -0.00877   1.02898
   D96       -1.01434   0.00001   0.00484  -0.01203  -0.00704  -1.02138
   D97       -3.12916  -0.00008   0.00676  -0.01573  -0.00891  -3.13807
   D98        0.99418   0.00001  -0.01734   0.01045  -0.00675   0.98742
   D99       -1.05386  -0.00005  -0.01800   0.00980  -0.00811  -1.06197
   D100       3.12959   0.00003  -0.01981   0.01061  -0.00896   3.12063
   D101       3.11713   0.00001  -0.01495   0.00780  -0.00713   3.11000
   D102       1.06909  -0.00005  -0.01561   0.00715  -0.00848   1.06061
   D103      -1.03064   0.00003  -0.01742   0.00796  -0.00934  -1.03997
   D104      -1.12303   0.00000  -0.01588   0.00783  -0.00806  -1.13109
   D105       3.11212  -0.00005  -0.01654   0.00718  -0.00942   3.10270
   D106       1.01239   0.00003  -0.01835   0.00799  -0.01027   1.00212
   D107       1.38079  -0.00004   0.03429   0.02007   0.05439   1.43518
   D108      -1.73033  -0.00001   0.04325   0.01779   0.06068  -1.66965
   D109      -2.77864   0.00010   0.03247   0.02025   0.05288  -2.72577
   D110       0.39342   0.00014   0.04143   0.01798   0.05916   0.45259
   D111      -0.72259  -0.00015   0.03295   0.01895   0.05209  -0.67050
   D112       2.44948  -0.00012   0.04191   0.01668   0.05838   2.50786
   D113      -0.46362  -0.00029  -0.03886  -0.03461  -0.07281  -0.53642
   D114       1.60835  -0.00015  -0.03671  -0.02729  -0.06360   1.54474
   D115      -2.56956   0.00027  -0.04290  -0.02714  -0.06958  -2.63914
   D116       2.76466  -0.00038  -0.05704  -0.04556  -0.10278   2.66188
   D117      -1.44657  -0.00024  -0.05489  -0.03823  -0.09357  -1.54014
   D118       0.65871   0.00018  -0.06108  -0.03809  -0.09955   0.55916
   D119       3.09600   0.00022  -0.01196   0.00675  -0.00501   3.09099
   D120      -0.03259   0.00003  -0.00349  -0.00291  -0.00620  -0.03878
   D121      -0.01597   0.00025  -0.00327   0.00451   0.00104  -0.01493
   D122       3.13862   0.00005   0.00521  -0.00515  -0.00015   3.13848
         Item               Value     Threshold  Converged?
 Maximum Force            0.001449     0.000450     NO 
 RMS     Force            0.000230     0.000300     YES
 Maximum Displacement     0.489740     0.001800     NO 
 RMS     Displacement     0.078668     0.001200     NO 
 Predicted change in Energy=-1.661112D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062057    3.307726    1.827586
      2          6           0       -4.062352    2.476152    0.521684
      3          6           0       -2.708613    1.920764    0.164687
      4          6           0       -2.302672    0.733360   -0.424324
      5          7           0       -1.519000    2.622994    0.407702
      6          6           0       -0.456675    1.885818   -0.015716
      7          7           0       -0.897461    0.721296   -0.539970
      8          6           0        4.112025    2.286960    2.563082
      9          6           0        4.665116    0.992043    1.905562
     10          6           0        3.849249    0.563892    0.715340
     11          6           0        2.580622    0.012374    0.630421
     12          7           0        4.245197    0.746949   -0.616888
     13          6           0        3.252064    0.324421   -1.453404
     14          7           0        2.210312   -0.122945   -0.722365
     15          1           0       -3.688749    2.727131    2.679555
     16          1           0       -5.082932    3.624617    2.062752
     17          1           0       -3.464559    4.225644    1.736005
     18          1           0       -4.766259    1.641687    0.612679
     19          1           0       -4.429635    3.098908   -0.306635
     20          1           0       -2.915174   -0.084616   -0.767605
     21          1           0       -1.467227    3.534736    0.848760
     22          1           0        0.571991    2.197420    0.060678
     23          1           0        4.116209    3.128395    1.859553
     24          1           0        3.087177    2.138778    2.924960
     25          1           0        4.733579    2.564050    3.421016
     26          1           0        4.670514    0.184420    2.646734
     27          1           0        5.710175    1.146108    1.608054
     28          1           0        1.933075   -0.287467    1.438972
     29          1           0        5.141085    1.122030   -0.911429
     30          1           0        3.312697    0.353693   -2.529438
     31          8           0        0.137193   -0.726250   -3.341851
     32          1           0        0.238949   -1.543878   -3.867120
     33          1           0       -0.147121    0.021106   -3.903348
     34          6           0       -2.877940   -3.551924    2.497945
     35          1           0       -2.640931   -4.490116    3.014911
     36          1           0       -2.472015   -2.724620    3.094714
     37          1           0       -3.968953   -3.451732    2.483155
     38          6           0       -2.316054   -3.544463    1.062267
     39          1           0       -2.592335   -2.609228    0.555448
     40          1           0       -2.761491   -4.366386    0.485776
     41          6           0       -0.760606   -3.691745    1.065898
     42          1           0       -0.488578   -4.609371    1.600618
     43          1           0       -0.320467   -2.847224    1.608653
     44          6           0       -0.191472   -3.715977   -0.335564
     45          8           0        0.033277   -2.637363   -1.005739
     46          7           0        0.045717   -4.909590   -0.908552
     47          1           0        0.386004   -4.969830   -1.863306
     48          1           0       -0.117452   -5.776982   -0.409368
     49         30           0        0.335610   -0.713030   -1.281990
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548191   0.000000
     3  C    2.553567   1.506158   0.000000
     4  C    3.846283   2.651175   1.386236   0.000000
     5  N    2.992000   2.550136   1.402627   2.208421   0.000000
     6  C    4.291662   3.692993   2.259423   2.214232   1.360605
     7  N    4.723305   3.771361   2.283755   1.410013   2.213787
     8  C    8.270341   8.427547   7.239303   7.244764   6.038794
     9  C    9.029508   8.960268   7.633154   7.351554   6.568628
    10  C    8.447158   8.141724   6.719365   6.258888   5.757833
    11  C    7.511174   7.085982   5.642240   5.047660   4.865373
    12  N    9.030144   8.561651   7.095363   6.550714   6.147789
    13  C    8.553442   7.876015   6.379358   5.664038   5.613396
    14  N    7.590413   6.902846   5.399948   4.603164   4.767075
    15  H    1.096494   2.204309   2.816994   3.940862   3.143241
    16  H    1.094490   2.176108   3.484703   4.719614   4.055126
    17  H    1.099075   2.211935   2.890149   4.267674   2.849223
    18  H    2.178896   1.095489   2.124261   2.823064   3.398480
    19  H    2.175688   1.099470   2.138243   3.183338   3.034562
    20  H    4.422482   3.088012   2.221123   1.078002   3.265242
    21  H    2.782584   2.821747   2.147999   3.188482   1.014143
    22  H    5.082238   4.665550   3.293891   3.262267   2.161894
    23  H    8.180294   8.312892   7.135064   7.221794   5.841137
    24  H    7.326815   7.550187   6.423225   6.499490   5.271425
    25  H    8.969687   9.261872   8.148848   8.224773   6.941058
    26  H    9.310415   9.275280   7.976651   7.639244   7.019259
    27  H   10.010860   9.922274   8.576678   8.276874   7.475495
    28  H    7.001289   6.665145   5.295787   4.738725   4.631536
    29  H    9.847705   9.412265   7.963276   7.469796   6.953398
    30  H    9.060738   8.258664   6.780133   6.008995   6.092768
    31  O    7.786510   6.543581   5.234606   4.073741   5.293351
    32  H    8.629391   7.343258   6.078432   4.847525   6.223128
    33  H    7.679336   6.398218   5.169028   4.154192   5.218911
    34  C    6.993304   6.453382   5.951729   5.218644   6.659237
    35  H    8.014716   7.534288   7.016248   6.263183   7.658499
    36  H    6.365771   6.016451   5.497330   4.936591   6.060136
    37  H    6.791812   6.244670   5.985605   5.361429   6.871104
    38  C    7.112435   6.292026   5.552339   4.528786   6.253102
    39  H    6.228062   5.293692   4.548301   3.495247   5.343222
    40  H    7.898349   6.965188   6.295566   5.200597   7.099388
    41  C    7.776396   7.017168   6.008925   4.917346   6.394085
    42  H    8.689171   8.008782   7.045078   5.994673   7.402157
    43  H    7.206305   6.597085   5.524671   4.569761   5.727308
    44  C    8.306205   7.352622   6.193473   4.925611   6.518998
    45  O    7.755228   6.727201   5.446502   4.142038   5.663810
    46  N    9.585642   8.571522   7.442574   6.131256   7.805171
    47  H   10.095833   8.995482   7.821106   6.467304   8.150920
    48  H   10.153610   9.194744   8.142417   6.867312   8.555206
    49  Zn   6.721266   5.724176   4.277504   3.128605   4.174171
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351017   0.000000
     8  C    5.261572   6.097146   0.000000
     9  C    5.542823   6.082450   1.554043   0.000000
    10  C    4.563213   4.912417   2.540111   1.505185   0.000000
    11  C    3.626632   3.737573   3.354715   2.632651   1.385928
    12  N    4.875042   5.143298   3.535757   2.568883   1.401827
    13  C    4.273132   4.267368   4.552279   3.704738   2.262173
    14  N    3.412814   3.225565   4.496477   3.765004   2.285793
    15  H    4.291689   4.709565   7.814051   8.567185   8.084501
    16  H    5.361502   5.720280   9.305208  10.098494   9.537683
    17  H    4.194124   4.904132   7.864298   8.750802   8.242691
    18  H    4.361994   4.140448   9.112869   9.541719   8.683268
    19  H    4.164209   4.264239   9.047348   9.594123   8.718409
    20  H    3.239161   2.184600   8.130153   8.109612   6.955365
    21  H    2.118364   3.188832   5.968576   6.722183   6.091686
    22  H    1.077537   2.167721   4.336114   4.648678   3.719868
    23  H    5.096263   6.057122   1.096806   2.206222   2.820845
    24  H    4.611990   5.467389   1.096918   2.200924   2.818411
    25  H    6.261779   7.126975   1.095062   2.184604   3.478988
    26  H    6.022580   6.437831   2.177058   1.096184   2.132782
    27  H    6.419801   6.960987   2.183507   1.097450   2.144519
    28  H    3.542625   3.598021   3.555154   3.052687   2.218147
    29  H    5.720192   6.063218   3.806344   2.859875   2.150985
    30  H    4.782716   4.671033   5.505470   4.680358   3.295551
    31  O    4.270685   3.319101   7.729616   7.140725   5.648418
    32  H    5.203847   4.182388   8.427546   7.703617   6.202894
    33  H    4.322806   3.516473   8.067784   7.605509   6.131710
    34  C    6.461427   5.604608   9.108041   8.825884   8.085337
    35  H    7.389736   6.544897   9.577856   9.201252   8.541279
    36  H    5.915446   5.250189   8.291451   8.134267   7.512264
    37  H    6.860750   5.998959   9.911669   9.727687   8.965193
    38  C    5.840144   4.772449   8.807846   8.368259   7.416865
    39  H    5.009262   3.894217   8.541176   8.213559   7.182496
    40  H    6.682344   5.514641   9.789149   9.267310   8.249983
    41  C    5.689593   4.698135   7.856781   7.216742   6.283637
    42  H    6.693357   5.758933   8.345733   7.617702   6.809045
    43  H    5.005878   4.205216   6.849655   6.299537   5.460792
    44  C    5.617183   4.497732   7.934576   7.125626   5.979055
    45  O    4.656110   3.516220   7.322678   6.565225   5.269894
    46  N    6.872199   5.721216   8.965346   8.005458   6.860239
    47  H    7.150077   5.982258   9.281009   8.249793   7.018942
    48  H    7.680400   6.546227   9.578679   8.605321   7.563489
    49  Zn   2.997529   2.031834   6.168131   5.640247   4.238575
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205944   0.000000
    13  C    2.211455   1.365504   0.000000
    14  N    1.409067   2.215535   1.349000   0.000000
    15  H    7.132592   8.816755   8.427885   7.382067   0.000000
    16  H    8.592435  10.123015   9.629476   8.659821   1.769088
    17  H    7.451052   8.779394   8.396719   7.560289   1.784962
    18  H    7.525399   9.138858   8.384354   7.319071   2.571224
    19  H    7.716766   8.993369   8.247507   7.392027   3.099106
    20  H    5.671655   7.210072   6.218719   5.125830   4.515225
    21  H    5.370270   6.523165   6.154494   5.419535   2.989849
    22  H    3.022191   4.006920   3.603243   2.946412   5.029216
    23  H    3.684885   3.438122   4.425460   4.568364   7.858167
    24  H    3.169085   3.977800   4.742272   4.380326   6.805847
    25  H    4.351287   4.454778   5.565141   5.545667   8.456475
    26  H    2.909083   3.338947   4.340822   4.183048   8.737490
    27  H    3.469182   2.693669   4.011234   4.392082   9.591013
    28  H    1.078414   3.262283   3.237280   2.185247   6.498596
    29  H    3.188198   1.014916   2.120923   3.189849   9.666307
    30  H    3.261463   2.163805   1.078139   2.169781   9.043620
    31  O    4.721743   5.145040   3.791117   3.394630   7.925970
    32  H    5.304077   5.644637   4.288990   3.974269   8.747987
    33  H    5.291098   5.533545   4.201034   3.961931   7.949862
    34  C    6.781428   8.883781   8.259307   6.929545   6.333792
    35  H    7.295397   9.382728   8.824568   7.521567   7.300619
    36  H    6.252441   8.423107   7.921308   6.577461   5.601285
    37  H    7.637381   9.731981   9.049802   7.716185   6.188330
    38  C    6.067538   8.017843   7.231929   5.948083   6.620635
    39  H    5.799819   7.706500   6.840963   5.556962   5.847280
    40  H    6.908881   8.743897   7.869367   6.647197   7.482677
    41  C    5.007389   6.898684   6.211119   4.976000   7.237395
    42  H    5.632211   7.484392   6.903749   5.727851   8.076476
    43  H    4.189339   6.222251   5.674373   4.388643   6.600423
    44  C    4.745339   6.299277   5.425157   4.339132   7.926886
    45  O    4.023318   5.417106   4.396949   3.337976   7.497510
    46  N    5.746295   7.051038   6.162175   5.256626   9.227148
    47  H    5.988103   7.009172   6.034187   5.303032   9.822647
    48  H    6.471276   7.850952   7.047750   6.122467   9.727052
    49  Zn   3.037040   4.225965   3.100225   2.043500   6.612414
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.757023   0.000000
    18  H    2.476895   3.103727   0.000000
    19  H    2.513396   2.524537   1.755547   0.000000
    20  H    5.144755   5.014801   2.883023   3.555406   0.000000
    21  H    3.815124   2.292136   3.810903   3.209478   4.220059
    22  H    6.166307   4.818106   5.395411   5.095475   4.249008
    23  H    9.214755   7.660761   9.091932   8.816161   8.164910
    24  H    8.348760   6.978099   8.201841   8.238175   7.389637
    25  H    9.966623   8.532856   9.949092   9.906865   9.113913
    26  H   10.358846   9.129092   9.762873  10.001467   8.323026
    27  H   11.083362   9.678618  10.535276  10.502153   9.030786
    28  H    8.057162   7.042077   7.020361   7.416115   5.330634
    29  H   10.937971   9.523572  10.037351   9.791451   8.147392
    30  H   10.113048   8.894785   8.763638   8.510040   6.487107
    31  O    8.682711   7.954777   6.729730   6.685827   4.044178
    32  H    9.497323   8.854285   7.434280   7.485198   4.656708
    33  H    8.540601   7.777264   6.660121   6.383505   4.184038
    34  C    7.520248   7.836787   5.838970   7.382885   4.763132
    35  H    8.527536   8.847510   6.920025   8.474987   5.813008
    36  H    6.942237   7.151043   5.521656   7.022459   4.699311
    37  H    7.175821   7.730120   5.484277   7.134847   4.797433
    38  C    7.749342   7.883372   5.753415   7.104611   3.959535
    39  H    6.880106   6.990706   4.774882   6.058190   2.868511
    40  H    8.469479   8.710933   6.334993   7.690333   4.464093
    41  C    8.556014   8.393179   6.685519   7.839553   4.584242
    42  H    9.440351   9.323748   7.638737   8.864937   5.654224
    43  H    8.048106   7.741253   6.395885   7.477304   4.473378
    44  C    9.141259   8.835940   7.108614   8.025305   4.559824
    45  O    8.648909   8.176361   6.630617   7.301447   3.907248
    46  N   10.390591  10.137466   8.269733   9.193863   5.662783
    47  H   10.917312  10.598991   8.740049   9.524606   5.996970
    48  H   10.915926  10.763749   8.814342   9.868480   6.352843
    49  Zn   7.704744   6.923877   5.929884   6.179786   3.350685
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562791   0.000000
    23  H    5.688723   4.082174   0.000000
    24  H    5.196335   3.812311   1.781388   0.000000
    25  H    6.782974   5.361447   1.771383   1.771319   0.000000
    26  H    7.220055   5.247642   3.097401   2.530589   2.503224
    27  H    7.602445   5.468141   2.556059   3.098348   2.500226
    28  H    5.149723   3.150700   4.075668   3.070305   4.461219
    29  H    7.251842   4.793546   3.571304   4.468803   4.584274
    30  H    6.661752   4.197559   5.254316   5.743505   6.504805
    31  O    6.188003   4.507116   7.599043   7.495579   8.814149
    32  H    7.137429   5.434687   8.346141   8.234483   9.497037
    33  H    6.055643   4.578970   7.812954   7.846719   9.161556
    34  C    7.411523   7.134231   9.692900   8.255243   9.807773
    35  H    8.394524   7.985831  10.248682   8.761366  10.213206
    36  H    6.725582   6.534358   8.898770   7.388239   8.944110
    37  H    7.598725   7.642087  10.443026   9.013210  10.620889
    38  C    7.133103   6.504861   9.302511   8.060010   9.621589
    39  H    6.253015   5.775952   8.923315   7.772708   9.415057
    40  H    8.014649   7.374033  10.264587   9.081502  10.621801
    41  C    7.264193   6.121157   8.421848   7.228869   8.652608
    42  H    8.237082   7.058940   9.008003   7.750962   9.057745
    43  H    6.528546   5.351743   7.446816   6.181013   7.622988
    44  C    7.456743   5.975630   8.379742   7.460477   8.820815
    45  O    6.617060   4.980219   7.623922   6.898421   8.291182
    46  N    8.756928   7.192077   9.425524   8.580547   9.827335
    47  H    9.116875   7.423327   9.662057   8.986441  10.177663
    48  H    9.492780   8.017941  10.118183   9.167696  10.381578
    49  Zn   5.082700   3.213932   6.238491   5.779478   7.224934
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756303   0.000000
    28  H    3.029016   4.043540   0.000000
    29  H    3.709593   2.583067   4.219289   0.000000
    30  H    5.353978   4.847129   4.250026   2.559550   0.000000
    31  O    7.565942   7.685403   5.125816   5.861913   3.451105
    32  H    8.065735   8.194381   5.709926   6.314595   3.852025
    33  H    8.132641   8.120905   5.741325   6.174847   3.737457
    34  C    8.423868   9.829503   5.909650   9.888095   8.879888
    35  H    8.685854  10.172868   6.408383  10.366875   9.468262
    36  H    7.725213   9.172837   5.299624   9.423651   8.635392
    37  H    9.374900  10.751347   6.777671  10.744082   9.624437
    38  C    8.076338   9.312341   5.367032   9.015573   7.731676
    39  H    8.057724   9.172906   5.162414   8.710901   7.291421
    40  H    8.978545  10.169377   6.291670   9.722427   8.262350
    41  C    6.857169   8.097517   4.357088   7.868431   6.773759
    42  H    7.119762   8.458732   4.956751   8.417389   7.492600
    43  H    5.931136   7.232936   3.414616   7.206549   6.369423
    44  C    6.909856   7.889675   4.406514   7.223164   5.801251
    45  O    6.542704   7.305733   3.886882   6.342841   4.692832
    46  N    7.744530   8.665499   5.516975   7.895772   6.403326
    47  H    8.078600   8.820535   5.934896   7.786374   6.111396
    48  H    8.234239   9.271484   6.144575   8.689111   7.337970
    49  Zn   5.918758   6.379241   3.183809   5.157263   3.399570
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977127   0.000000
    33  H    0.977064   1.612308   0.000000
    34  C    7.153926   7.366227   7.823072   0.000000
    35  H    7.892596   8.020996   8.627428   1.097101   0.000000
    36  H    7.227089   7.563770   7.868736   1.097880   1.775352
    37  H    7.630162   7.853174   8.213064   1.095704   1.767667
    38  C    5.775551   5.901630   6.486515   1.541734   2.193769
    39  H    5.117114   5.358194   5.725258   2.177967   3.096621
    40  H    6.025253   5.993070   6.734198   2.173875   2.535028
    41  C    5.387806   5.472396   6.233381   2.559963   2.823414
    42  H    6.316503   6.310523   7.200802   2.762687   2.578191
    43  H    5.405134   5.656479   6.216069   2.797875   3.171940
    44  C    4.252558   4.168353   5.166899   3.908042   4.221945
    45  O    3.020028   3.070100   3.936513   4.646225   5.172012
    46  N    4.840417   4.485363   5.772153   4.689909   4.773636
    47  H    4.500663   3.971655   5.418065   5.628880   5.761029
    48  H    5.845870   5.477431   6.769535   4.585155   4.444058
    49  Zn   2.069437   2.717084   2.764688   5.716128   6.448994
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772997   0.000000
    38  C    2.197114   2.181651   0.000000
    39  H    2.544733   2.514150   1.099028   0.000000
    40  H    3.096086   2.506807   1.098323   1.766656   0.000000
    41  C    2.824950   3.515638   1.562409   2.188066   2.189800
    42  H    3.117472   3.772534   2.182549   3.085247   2.543236
    43  H    2.617741   3.800215   2.183357   2.515405   3.086633
    44  C    4.236799   4.720632   2.548959   2.789791   2.775360
    45  O    4.806019   5.371539   3.258655   3.054821   3.608998
    46  N    5.209531   5.454045   3.365362   3.793979   3.181138
    47  H    6.147454   6.337349   4.229865   4.504810   3.973544
    48  H    5.209556   5.348602   3.461748   4.134076   3.127620
    49  Zn   5.575374   6.340826   4.532535   3.942664   5.105295
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096340   0.000000
    43  H    1.096139   1.770166   0.000000
    44  C    1.512811   2.152957   2.133389   0.000000
    45  O    2.456350   3.309720   2.646549   1.289595   0.000000
    46  N    2.455964   2.582932   3.274716   1.345097   2.274339
    47  H    3.395357   3.590764   4.130261   2.059034   2.510028
    48  H    2.634060   2.353953   3.563300   2.063654   3.199311
    49  Zn   3.948039   4.916318   3.652539   3.192371   1.967428
                   46         47         48         49
    46  N    0.000000
    47  H    1.015371   0.000000
    48  H    1.013992   1.737498   0.000000
    49  Zn   4.223104   4.296604   5.158522   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.312952   -4.753616    0.764223
      2          6           0        3.452669   -3.692426   -0.354370
      3          6           0        2.250471   -2.794065   -0.481570
      4          6           0        2.106248   -1.451792   -0.796455
      5          7           0        0.941647   -3.254491   -0.275778
      6          6           0        0.062043   -2.232610   -0.458267
      7          7           0        0.738295   -1.110108   -0.786778
      8          6           0       -4.368303   -2.147856    2.378807
      9          6           0       -4.633514   -0.656860    2.030033
     10          6           0       -3.789410   -0.182179    0.877754
     11          6           0       -2.432204    0.084793    0.791068
     12          7           0       -4.270193    0.002727   -0.426000
     13          6           0       -3.240826    0.360844   -1.248653
     14          7           0       -2.095393    0.410579   -0.537800
     15          1           0        3.118346   -4.292959    1.740042
     16          1           0        4.241709   -5.326840    0.846276
     17          1           0        2.516502   -5.480350    0.550934
     18          1           0        4.333274   -3.068403   -0.166684
     19          1           0        3.632636   -4.196846   -1.314582
     20          1           0        2.876716   -0.734505   -1.028761
     21          1           0        0.698584   -4.203581   -0.013798
     22          1           0       -1.006842   -2.321252   -0.354763
     23          1           0       -4.594921   -2.805507    1.530796
     24          1           0       -3.323222   -2.304189    2.673076
     25          1           0       -5.002000   -2.452634    3.218270
     26          1           0       -4.422502   -0.037100    2.909233
     27          1           0       -5.697012   -0.514934    1.799324
     28          1           0       -1.700938    0.063842    1.583399
     29          1           0       -5.239574   -0.099367   -0.708721
     30          1           0       -3.349820    0.566814   -2.301306
     31          8           0       -0.046110    1.071311   -3.162183
     32          1           0        0.022584    1.981356   -3.511291
     33          1           0        0.035168    0.411379   -3.878100
     34          6           0        3.772332    1.912198    2.828733
     35          1           0        3.779304    2.753030    3.533420
     36          1           0        3.210736    1.088975    3.289441
     37          1           0        4.809244    1.581700    2.701639
     38          6           0        3.166608    2.322051    1.471507
     39          1           0        3.198905    1.473394    0.773940
     40          1           0        3.766191    3.127364    1.026216
     41          6           0        1.688615    2.801054    1.636481
     42          1           0        1.657509    3.626259    2.357611
     43          1           0        1.087609    1.979942    2.044019
     44          6           0        1.084537    3.235710    0.319378
     45          8           0        0.590083    2.393018   -0.522312
     46          7           0        1.106445    4.543819    0.006877
     47          1           0        0.751128    4.871311   -0.886138
     48          1           0        1.485393    5.233472    0.646374
     49         30           0       -0.159181    0.679528   -1.133319
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978641      0.1706017      0.1233173
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1931.0409288087 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12425 LenP2D=   47790.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.83D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999793   -0.003816   -0.000138    0.019982 Ang=  -2.33 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08825679     A.U. after   11 cycles
            NFock= 11  Conv=0.69D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12425 LenP2D=   47790.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000175390   -0.000305172   -0.000423061
      3        6          -0.000033239    0.000270924    0.000911420
      4        6           0.000273420    0.000229838   -0.000779245
      5        7          -0.000113518    0.000033506    0.000036003
      6        6           0.000107641    0.000218228   -0.001370263
      7        7          -0.000896391   -0.001232207    0.000777345
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000098864    0.000066606   -0.000078722
     10        6          -0.000452539   -0.000112223    0.000287689
     11        6          -0.000491596    0.000840758   -0.000120854
     12        7           0.000386139   -0.000370994    0.000138939
     13        6          -0.000330241    0.000565117   -0.000075663
     14        7           0.000194018   -0.001019234   -0.000140672
     15        1           0.000062808    0.000022251   -0.000049293
     16        1           0.000003123    0.000095918   -0.000001630
     17        1          -0.000062121   -0.000016082    0.000061452
     18        1           0.000022422   -0.000073949   -0.000074366
     19        1          -0.000074895    0.000068439    0.000163889
     20        1          -0.000206400    0.000069035    0.000007726
     21        1           0.000044710   -0.000113679    0.000033456
     22        1           0.000086455    0.000114740    0.000062569
     23        1           0.000026660   -0.000021747   -0.000008776
     24        1           0.000086828    0.000030415    0.000005740
     25        1           0.000044216   -0.000028616    0.000033358
     26        1           0.000094671   -0.000030349   -0.000001057
     27        1           0.000028096    0.000011738   -0.000080356
     28        1          -0.000036470    0.000104682    0.000011979
     29        1          -0.000009258   -0.000044013   -0.000057467
     30        1           0.000099368   -0.000150740   -0.000023277
     31        8           0.000764588    0.000107722    0.000227097
     32        1          -0.000447506   -0.000196776    0.000273286
     33        1          -0.000413839    0.000128110    0.000506049
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000032946    0.000081043   -0.000067547
     36        1           0.000031450   -0.000052895   -0.000044547
     37        1          -0.000023716    0.000067173   -0.000041440
     38        6           0.000111694   -0.000077425   -0.000142840
     39        1           0.000069998    0.000113295   -0.000054614
     40        1          -0.000005209   -0.000059721    0.000131006
     41        6          -0.000217151    0.000176927   -0.000080735
     42        1           0.000124462    0.000044238    0.000035199
     43        1           0.000165658   -0.000076246    0.000021488
     44        6          -0.000196304   -0.001773904    0.000482509
     45        8          -0.000313345    0.001157710   -0.000824605
     46        7          -0.000323474    0.000738800   -0.000181700
     47        1           0.000273450    0.000021839    0.000105865
     48        1           0.000002542    0.000017881    0.000090703
     49       30           0.001517845    0.000471207   -0.000052899
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001773904 RMS     0.000375030

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000992746 RMS     0.000204771
 Search for a local minimum.
 Step number  14 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   13   14
 DE= -2.48D-04 DEPred=-1.66D-04 R= 1.49D+00
 TightC=F SS=  1.41D+00  RLast= 3.63D-01 DXNew= 5.0454D+00 1.0905D+00
 Trust test= 1.49D+00 RLast= 3.63D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00065   0.00227   0.00230   0.00231   0.00246
     Eigenvalues ---    0.00324   0.00518   0.00636   0.00945   0.01130
     Eigenvalues ---    0.01247   0.01455   0.01524   0.01874   0.01883
     Eigenvalues ---    0.01904   0.01950   0.02081   0.02156   0.02203
     Eigenvalues ---    0.02260   0.02294   0.02409   0.02562   0.02813
     Eigenvalues ---    0.03003   0.03323   0.03622   0.03906   0.03994
     Eigenvalues ---    0.04097   0.04315   0.04642   0.04760   0.04970
     Eigenvalues ---    0.05231   0.05338   0.05341   0.05374   0.05392
     Eigenvalues ---    0.05410   0.05477   0.05565   0.05567   0.06568
     Eigenvalues ---    0.07306   0.08003   0.08935   0.09125   0.09347
     Eigenvalues ---    0.09572   0.10920   0.11905   0.12296   0.12584
     Eigenvalues ---    0.12894   0.12944   0.13110   0.15197   0.15750
     Eigenvalues ---    0.15871   0.15994   0.15996   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16002   0.16003   0.16007   0.16012
     Eigenvalues ---    0.16032   0.16042   0.16059   0.16258   0.19008
     Eigenvalues ---    0.20624   0.21985   0.22190   0.22374   0.22800
     Eigenvalues ---    0.23080   0.23567   0.24285   0.24713   0.24919
     Eigenvalues ---    0.25079   0.25642   0.27240   0.27438   0.27764
     Eigenvalues ---    0.28392   0.30343   0.31864   0.32130   0.33457
     Eigenvalues ---    0.33567   0.33853   0.33867   0.33875   0.33930
     Eigenvalues ---    0.33953   0.33966   0.33967   0.34046   0.34083
     Eigenvalues ---    0.34123   0.34166   0.34173   0.34180   0.34207
     Eigenvalues ---    0.34225   0.36183   0.36269   0.36339   0.36419
     Eigenvalues ---    0.39562   0.40350   0.42707   0.43158   0.44953
     Eigenvalues ---    0.45096   0.45132   0.45172   0.45401   0.45662
     Eigenvalues ---    0.50257   0.50725   0.51349   0.51812   0.53432
     Eigenvalues ---    0.53687   0.56482   0.705381000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    14   13   12   11   10
 RFO step:  Lambda=-4.42576664D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.09941    0.78736   -0.89682   -0.44939    0.45944
 Iteration  1 RMS(Cart)=  0.09288328 RMS(Int)=  0.00149675
 Iteration  2 RMS(Cart)=  0.00375527 RMS(Int)=  0.00030294
 New curvilinear step failed, DQL= 3.80D-05 SP=-3.07D-03.
 ITry= 1 IFail=1 DXMaxC= 5.36D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08826555 RMS(Int)=  0.00135171
 Iteration  2 RMS(Cart)=  0.00339462 RMS(Int)=  0.00029023
 New curvilinear step failed, DQL= 3.42D-05 SP=-4.65D-03.
 ITry= 2 IFail=1 DXMaxC= 5.13D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08367817 RMS(Int)=  0.00121572
 Iteration  2 RMS(Cart)=  0.00305525 RMS(Int)=  0.00027830
 New curvilinear step failed, DQL= 3.13D-05 SP=-5.76D-03.
 ITry= 3 IFail=1 DXMaxC= 4.89D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07912642 RMS(Int)=  0.00108886
 Iteration  2 RMS(Cart)=  0.00273720 RMS(Int)=  0.00026713
 New curvilinear step failed, DQL= 2.91D-05 SP=-6.45D-03.
 ITry= 4 IFail=1 DXMaxC= 4.66D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07461685 RMS(Int)=  0.00097119
 Iteration  2 RMS(Cart)=  0.00244040 RMS(Int)=  0.00025670
 New curvilinear step failed, DQL= 2.74D-05 SP=-6.81D-03.
 ITry= 5 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07015758 RMS(Int)=  0.00086280
 Iteration  2 RMS(Cart)=  0.00216482 RMS(Int)=  0.00024697
 New curvilinear step failed, DQL= 2.62D-05 SP=-6.92D-03.
 ITry= 6 IFail=1 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06575883 RMS(Int)=  0.00076378
 Iteration  2 RMS(Cart)=  0.00191052 RMS(Int)=  0.00023791
 New curvilinear step failed, DQL= 2.52D-05 SP=-6.87D-03.
 ITry= 7 IFail=1 DXMaxC= 3.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06142995 RMS(Int)=  0.00067421
 Iteration  2 RMS(Cart)=  0.00167669 RMS(Int)=  0.00022950
 New curvilinear step failed, DQL= 2.46D-05 SP=-6.70D-03.
 ITry= 8 IFail=1 DXMaxC= 3.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05718757 RMS(Int)=  0.00059420
 Iteration  2 RMS(Cart)=  0.00146354 RMS(Int)=  0.00022169
 New curvilinear step failed, DQL= 2.42D-05 SP=-6.52D-03.
 ITry= 9 IFail=1 DXMaxC= 3.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05305715 RMS(Int)=  0.00052392
 Iteration  2 RMS(Cart)=  0.00127194 RMS(Int)=  0.00021446
 New curvilinear step failed, DQL= 2.38D-05 SP=-6.28D-03.
 ITry=10 IFail=1 DXMaxC= 3.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01857666 RMS(Int)=  0.01961683 XScale=  5.00187774
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01857126 RMS(Int)=  0.01472257 XScale=  2.50179982
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01855199 RMS(Int)=  0.00983947 XScale=  1.66826534
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01851118 RMS(Int)=  0.00497740 XScale=  1.25113347
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01843030 RMS(Int)=  0.00060614 XScale=  0.99992014
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00134586 RMS(Int)=  0.00029689 XScale=  0.99878284
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00026917 RMS(Int)=  0.00051631 XScale=  0.99972982
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00026947 RMS(Int)=  0.00043366 XScale=  0.99958181
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00026986 RMS(Int)=  0.00036316 XScale=  0.99949659
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00027047 RMS(Int)=  0.00031319 XScale=  0.99951525
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00027192 RMS(Int)=  0.00029448 XScale=  0.99976131
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00001940 RMS(Int)=  0.00029434 XScale=  1.00000841
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002032 RMS(Int)=  0.00002433 XScale=  5.03637815
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002023 RMS(Int)=  0.00001843 XScale=  2.51857889
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002011 RMS(Int)=  0.00001262 XScale=  1.67932956
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001993 RMS(Int)=  0.00000715 XScale=  1.25972066
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001959 RMS(Int)=  0.00000388 XScale=  1.00796964
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000080 RMS(Int)=  0.00000388 XScale=  1.00804057
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00008  -0.00001   0.00000  -0.00001  -7.67618
    Y1        6.25070  -0.00003   0.00001   0.00000   0.00001   6.25071
    Z1        3.45364  -0.00020   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00014   0.00000   0.00000   0.00000   7.77060
    Y8        4.32173   0.00005  -0.00001   0.00000  -0.00001   4.32172
    Z8        4.84352  -0.00003   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00005   0.00001   0.00000   0.00001  -5.43851
   Y34       -6.71216   0.00009   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72043  -0.00014   0.00000   0.00000   0.00000   4.72043
    R1        2.92566   0.00025  -0.00102   0.00095  -0.00024   2.92542
    R2        2.07207  -0.00003  -0.00032   0.00012  -0.00020   2.07187
    R3        2.06829   0.00002   0.00004   0.00021   0.00025   2.06853
    R4        2.07695  -0.00005  -0.00007  -0.00014  -0.00021   2.07674
    R5        2.84623  -0.00013  -0.00091  -0.00002  -0.00107   2.84516
    R6        2.07017   0.00004  -0.00029   0.00049   0.00020   2.07038
    R7        2.07770  -0.00006   0.00069  -0.00075  -0.00006   2.07763
    R8        2.61961   0.00024  -0.00091   0.00071  -0.00060   2.61901
    R9        2.65058  -0.00010   0.00028  -0.00021   0.00019   2.65077
   R10        2.66454  -0.00007  -0.00044   0.00064   0.00001   2.66455
   R11        2.03713   0.00006  -0.00010   0.00030   0.00020   2.03732
   R12        2.57117   0.00014   0.00052   0.00015   0.00084   2.57201
   R13        1.91645  -0.00009  -0.00023  -0.00010  -0.00032   1.91613
   R14        2.55305  -0.00005  -0.00093  -0.00035  -0.00127   2.55178
   R15        2.03625   0.00012   0.00032   0.00026   0.00058   2.03683
   R16        3.83961  -0.00015   0.00003   0.00360   0.00338   3.84299
   R17        2.93672  -0.00004  -0.00003  -0.00020  -0.00024   2.93647
   R18        2.07266  -0.00001  -0.00003  -0.00015  -0.00017   2.07249
   R19        2.07287  -0.00008  -0.00031  -0.00003  -0.00034   2.07253
   R20        2.06937   0.00004   0.00019   0.00006   0.00025   2.06962
   R21        2.84439   0.00004   0.00034   0.00075   0.00117   2.84556
   R22        2.07149   0.00002   0.00021   0.00011   0.00032   2.07181
   R23        2.07388   0.00005  -0.00013   0.00025   0.00012   2.07400
   R24        2.61902  -0.00004   0.00024   0.00008   0.00040   2.61942
   R25        2.64907   0.00007  -0.00063   0.00009  -0.00056   2.64851
   R26        2.66275  -0.00001  -0.00172   0.00031  -0.00132   2.66143
   R27        2.03791   0.00000  -0.00006   0.00006  -0.00001   2.03790
   R28        2.58043   0.00005   0.00033   0.00028   0.00060   2.58103
   R29        1.91791  -0.00001  -0.00007  -0.00008  -0.00014   1.91777
   R30        2.54924  -0.00005   0.00007   0.00009   0.00016   2.54940
   R31        2.03739   0.00002  -0.00005   0.00006   0.00001   2.03740
   R32        3.86166  -0.00045   0.00280   0.00390   0.00678   3.86843
   R33        1.84650  -0.00003   0.00062  -0.00031   0.00031   1.84681
   R34        1.84638  -0.00007   0.00019  -0.00011   0.00008   1.84646
   R35        3.91067  -0.00099   0.00193  -0.00489  -0.00296   3.90771
   R36        2.07322  -0.00009  -0.00002  -0.00017  -0.00018   2.07304
   R37        2.07469  -0.00005  -0.00013  -0.00022  -0.00035   2.07434
   R38        2.07058   0.00003   0.00013  -0.00011   0.00002   2.07060
   R39        2.91345  -0.00001   0.00072  -0.00045   0.00027   2.91373
   R40        2.07686   0.00010   0.00021   0.00005   0.00026   2.07712
   R41        2.07553  -0.00002  -0.00002   0.00022   0.00020   2.07573
   R42        2.95253  -0.00016   0.00093   0.00011   0.00118   2.95371
   R43        2.07178   0.00001  -0.00029   0.00035   0.00007   2.07185
   R44        2.07140   0.00002   0.00041  -0.00082  -0.00041   2.07099
   R45        2.85880  -0.00019  -0.00021  -0.00085  -0.00105   2.85775
   R46        2.43698   0.00094  -0.00019   0.00222   0.00173   2.43872
   R47        2.54186  -0.00071  -0.00168  -0.00086  -0.00254   2.53932
   R48        3.71790  -0.00030  -0.00644  -0.00462  -0.01138   3.70652
   R49        1.91877  -0.00001   0.00051  -0.00039   0.00012   1.91889
   R50        1.91617   0.00003   0.00009   0.00012   0.00021   1.91638
    A1        1.95094  -0.00005   0.00014  -0.00004   0.00010   1.95104
    A2        1.91407   0.00006  -0.00167   0.00179   0.00012   1.91420
    A3        1.95888   0.00008   0.00205  -0.00140   0.00065   1.95953
    A4        1.87960   0.00003   0.00031   0.00033   0.00064   1.88024
    A5        1.89852  -0.00004  -0.00043  -0.00005  -0.00048   1.89803
    A6        1.85789  -0.00009  -0.00049  -0.00060  -0.00109   1.85680
    A7        1.97994   0.00006  -0.00081  -0.00114  -0.00211   1.97783
    A8        1.91687   0.00003  -0.00188   0.00107  -0.00091   1.91596
    A9        1.90848  -0.00012   0.00250  -0.00183   0.00085   1.90933
   A10        1.89266  -0.00012  -0.00224   0.00113  -0.00105   1.89160
   A11        1.90767   0.00013   0.00247   0.00097   0.00348   1.91115
   A12        1.85395   0.00001  -0.00001  -0.00011  -0.00014   1.85381
   A13        2.31824  -0.00037  -0.00085  -0.00068  -0.00194   2.31630
   A14        2.13723   0.00041   0.00100   0.00088   0.00227   2.13950
   A15        1.82771  -0.00004  -0.00009  -0.00020  -0.00033   1.82738
   A16        1.91136   0.00003   0.00034  -0.00007   0.00049   1.91185
   A17        2.23811  -0.00022  -0.00009  -0.00171  -0.00181   2.23630
   A18        2.13369   0.00020  -0.00042   0.00178   0.00134   2.13504
   A19        1.91455  -0.00001  -0.00042   0.00021  -0.00023   1.91433
   A20        2.17578   0.00005  -0.00009   0.00002  -0.00004   2.17574
   A21        2.19269  -0.00004   0.00039  -0.00023   0.00020   2.19289
   A22        1.91031   0.00006   0.00006   0.00021   0.00014   1.91046
   A23        2.17320  -0.00013   0.00046  -0.00058  -0.00006   2.17314
   A24        2.19967   0.00007  -0.00056   0.00037  -0.00011   2.19956
   A25        1.86079  -0.00002   0.00005  -0.00012  -0.00005   1.86074
   A26        2.26634   0.00063  -0.00970  -0.00125  -0.01212   2.25421
   A27        2.15579  -0.00060   0.00971   0.00122   0.01158   2.16737
   A28        1.94604  -0.00004   0.00015  -0.00067  -0.00052   1.94551
   A29        1.93857   0.00006   0.00010   0.00069   0.00079   1.93936
   A30        1.91805  -0.00007  -0.00001  -0.00041  -0.00041   1.91764
   A31        1.89527   0.00001  -0.00008   0.00030   0.00022   1.89550
   A32        1.88205   0.00004   0.00001   0.00031   0.00032   1.88237
   A33        1.88181   0.00000  -0.00019  -0.00021  -0.00040   1.88141
   A34        1.95916   0.00022  -0.00025   0.00272   0.00260   1.96176
   A35        1.90666  -0.00006   0.00054  -0.00035   0.00018   1.90684
   A36        1.91414  -0.00001  -0.00036  -0.00054  -0.00097   1.91317
   A37        1.90472  -0.00003   0.00087   0.00044   0.00126   1.90598
   A38        1.91955  -0.00014  -0.00024  -0.00186  -0.00215   1.91741
   A39        1.85671   0.00001  -0.00054  -0.00058  -0.00111   1.85560
   A40        2.28870   0.00048  -0.00058   0.00280   0.00232   2.29102
   A41        2.16668  -0.00046   0.00014  -0.00149  -0.00143   2.16525
   A42        1.82583  -0.00002   0.00035  -0.00066  -0.00033   1.82550
   A43        1.91517  -0.00003   0.00022   0.00014   0.00043   1.91559
   A44        2.23235   0.00000   0.00049  -0.00038   0.00010   2.23245
   A45        2.13567   0.00003  -0.00078   0.00023  -0.00055   2.13511
   A46        1.91384   0.00003  -0.00087   0.00103   0.00020   1.91405
   A47        2.18143   0.00004   0.00002  -0.00006  -0.00005   2.18139
   A48        2.18778  -0.00008   0.00081  -0.00096  -0.00014   2.18763
   A49        1.90953  -0.00009   0.00050  -0.00095  -0.00043   1.90910
   A50        2.16773   0.00001  -0.00066  -0.00001  -0.00069   2.16704
   A51        2.20593   0.00008   0.00013   0.00097   0.00108   2.20701
   A52        1.86029   0.00010  -0.00019   0.00047   0.00023   1.86052
   A53        2.13146  -0.00043   0.00841   0.00445   0.01292   2.14437
   A54        2.28605   0.00031  -0.00739  -0.00397  -0.01152   2.27453
   A55        1.94059   0.00046  -0.00094   0.00134   0.00031   1.94090
   A56        2.12991   0.00000   0.00646   0.00494   0.01131   2.14123
   A57        2.20810  -0.00051  -0.00653  -0.00996  -0.01658   2.19152
   A58        1.88430   0.00002  -0.00050   0.00014  -0.00036   1.88394
   A59        1.87514   0.00007  -0.00005   0.00111   0.00105   1.87619
   A60        1.94357  -0.00004  -0.00025  -0.00066  -0.00091   1.94267
   A61        1.88240   0.00004  -0.00013   0.00001  -0.00012   1.88228
   A62        1.94741  -0.00004   0.00050   0.00017   0.00066   1.94808
   A63        1.92824  -0.00003   0.00040  -0.00070  -0.00030   1.92794
   A64        1.91977   0.00003   0.00088  -0.00170  -0.00102   1.91875
   A65        1.91489  -0.00007  -0.00108   0.00037  -0.00068   1.91422
   A66        1.93928   0.00003   0.00117   0.00038   0.00183   1.94112
   A67        1.86796   0.00005  -0.00077   0.00101   0.00029   1.86825
   A68        1.90875  -0.00009   0.00143  -0.00306  -0.00171   1.90704
   A69        1.91180   0.00005  -0.00171   0.00302   0.00123   1.91302
   A70        1.90398   0.00014   0.00114   0.00055   0.00195   1.90593
   A71        1.90527   0.00011   0.00113   0.00226   0.00333   1.90860
   A72        1.95400  -0.00011  -0.00081  -0.00203  -0.00321   1.95078
   A73        1.87940  -0.00010  -0.00049  -0.00082  -0.00136   1.87804
   A74        1.92312   0.00003  -0.00183   0.00199   0.00040   1.92351
   A75        1.89651  -0.00007   0.00088  -0.00191  -0.00103   1.89548
   A76        2.13364  -0.00027   0.00022   0.00009  -0.00120   2.13244
   A77        2.06597   0.00050   0.00113   0.00060   0.00238   2.06835
   A78        2.08300  -0.00023  -0.00150  -0.00064  -0.00139   2.08160
   A79        2.10865   0.00004  -0.00061   0.00006  -0.00055   2.10810
   A80        2.11882  -0.00009  -0.00076  -0.00004  -0.00080   2.11802
   A81        2.05566   0.00006   0.00130   0.00011   0.00141   2.05707
   A82        1.82646   0.00036  -0.00694   0.00268  -0.00454   1.82192
   A83        1.88581  -0.00036  -0.01013  -0.00755  -0.01777   1.86804
   A84        2.14829  -0.00021   0.00985  -0.00264   0.00610   2.15439
   A85        1.94163   0.00040  -0.00879  -0.01303  -0.02284   1.91879
   A86        1.96596  -0.00004   0.00876   0.01302   0.02202   1.98798
   A87        1.68986  -0.00015   0.00578   0.00386   0.01031   1.70017
   A88        2.87721  -0.00002   0.00268  -0.00416  -0.00225   2.87495
   A89        3.49745  -0.00037   0.00958  -0.00449   0.00750   3.50495
    D1       -0.99388   0.00010   0.01189  -0.00740   0.00455  -0.98933
    D2        1.12713   0.00002   0.00708  -0.00594   0.00109   1.12823
    D3       -3.12812  -0.00002   0.00744  -0.00652   0.00089  -3.12722
    D4       -3.07720   0.00005   0.01251  -0.00897   0.00360  -3.07360
    D5       -0.95619  -0.00003   0.00770  -0.00751   0.00015  -0.95605
    D6        1.07174  -0.00008   0.00805  -0.00809  -0.00005   1.07169
    D7        1.14478   0.00007   0.01293  -0.00852   0.00447   1.14925
    D8       -3.01740  -0.00001   0.00812  -0.00706   0.00101  -3.01638
    D9       -0.98946  -0.00005   0.00848  -0.00764   0.00082  -0.98865
   D10        2.52250  -0.00002   0.00079   0.00960   0.01011   2.53261
   D11       -0.62307  -0.00010   0.00422   0.00829   0.01229  -0.61079
   D12        0.38800  -0.00002   0.00535   0.00817   0.01343   0.40143
   D13       -2.75757  -0.00010   0.00878   0.00686   0.01560  -2.74197
   D14       -1.62600  -0.00004   0.00526   0.00717   0.01231  -1.61369
   D15        1.51162  -0.00012   0.00870   0.00586   0.01448   1.52610
   D16        3.13375   0.00031   0.00902   0.00298   0.01224  -3.13719
   D17        0.00000  -0.00008   0.00031   0.00213   0.00250   0.00250
   D18       -0.00438   0.00037   0.00601   0.00412   0.01035   0.00597
   D19       -3.13813  -0.00001  -0.00270   0.00327   0.00060  -3.13752
   D20       -3.13995  -0.00004  -0.00488  -0.00103  -0.00611   3.13712
   D21        0.01986  -0.00001  -0.00122  -0.00132  -0.00258   0.01728
   D22       -0.00138  -0.00010  -0.00229  -0.00203  -0.00446  -0.00584
   D23       -3.12475  -0.00007   0.00137  -0.00232  -0.00094  -3.12568
   D24        0.00855  -0.00052  -0.00758  -0.00476  -0.01257  -0.00402
   D25        3.12561  -0.00036  -0.02044  -0.01130  -0.03167   3.09394
   D26       -3.14033  -0.00016   0.00057  -0.00399  -0.00352   3.13934
   D27       -0.02327   0.00000  -0.01229  -0.01053  -0.02262  -0.04588
   D28        0.00687  -0.00023  -0.00242  -0.00090  -0.00332   0.00356
   D29       -3.13648   0.00008   0.00540   0.00007   0.00579  -3.13068
   D30        3.13002  -0.00026  -0.00612  -0.00060  -0.00689   3.12314
   D31       -0.01332   0.00005   0.00171   0.00037   0.00222  -0.01110
   D32       -0.00934   0.00045   0.00605   0.00342   0.00959   0.00026
   D33       -3.12834   0.00029   0.01752   0.00948   0.02790  -3.10044
   D34        3.13404   0.00014  -0.00195   0.00243   0.00031   3.13436
   D35        0.01504  -0.00003   0.00952   0.00849   0.01862   0.03366
   D36       -2.93719   0.00024   0.01614   0.02487   0.04130  -2.89589
   D37        1.27554  -0.00024   0.03580   0.04213   0.07779   1.35333
   D38       -0.66507   0.00038   0.03017   0.04479   0.07510  -0.58997
   D39        0.17621   0.00043   0.00155   0.01734   0.01895   0.19516
   D40       -1.89425  -0.00005   0.02122   0.03460   0.05545  -1.83880
   D41        2.44833   0.00057   0.01559   0.03726   0.05275   2.50108
   D42       -1.05370   0.00001  -0.00186   0.00081  -0.00104  -1.05474
   D43        3.11428  -0.00005  -0.00316  -0.00129  -0.00447   3.10981
   D44        1.08561  -0.00002  -0.00261  -0.00009  -0.00270   1.08292
   D45        1.06276   0.00004  -0.00180   0.00121  -0.00057   1.06219
   D46       -1.05244  -0.00002  -0.00309  -0.00089  -0.00400  -1.05645
   D47       -3.08111   0.00001  -0.00254   0.00031  -0.00222  -3.08334
   D48       -3.13958   0.00003  -0.00197   0.00112  -0.00084  -3.14042
   D49        1.02840  -0.00002  -0.00327  -0.00098  -0.00427   1.02413
   D50       -1.00027   0.00000  -0.00272   0.00022  -0.00249  -1.00276
   D51       -1.25369   0.00001   0.02046   0.02027   0.04065  -1.21304
   D52        1.80972   0.00009   0.01943   0.03307   0.05246   1.86218
   D53        0.86262   0.00005   0.02157   0.02192   0.04346   0.90608
   D54       -2.35715   0.00013   0.02054   0.03471   0.05527  -2.30188
   D55        2.89324  -0.00003   0.02128   0.02041   0.04163   2.93488
   D56       -0.32653   0.00005   0.02024   0.03321   0.05345  -0.27308
   D57        3.06438   0.00023   0.00547   0.00970   0.01524   3.07962
   D58       -0.07922   0.00002   0.00023   0.00883   0.00903  -0.07019
   D59       -0.01036   0.00018   0.00636  -0.00118   0.00520  -0.00516
   D60        3.12922  -0.00003   0.00113  -0.00205  -0.00102   3.12821
   D61       -3.07860  -0.00005  -0.00163  -0.00704  -0.00867  -3.08727
   D62        0.07984  -0.00008  -0.00186  -0.00775  -0.00963   0.07022
   D63        0.00216   0.00004  -0.00246   0.00307   0.00063   0.00279
   D64       -3.12258   0.00001  -0.00268   0.00236  -0.00033  -3.12291
   D65        0.01489  -0.00034  -0.00804  -0.00111  -0.00917   0.00572
   D66       -3.02667  -0.00027  -0.01483  -0.00966  -0.02482  -3.05149
   D67       -3.12483  -0.00014  -0.00315  -0.00030  -0.00337  -3.12820
   D68        0.11679  -0.00006  -0.00994  -0.00885  -0.01901   0.09778
   D69        0.00717  -0.00026  -0.00253  -0.00393  -0.00648   0.00070
   D70       -3.13500   0.00008   0.00017   0.00275   0.00287  -3.13213
   D71        3.13184  -0.00023  -0.00230  -0.00321  -0.00551   3.12633
   D72       -0.01034   0.00011   0.00039   0.00347   0.00383  -0.00651
   D73       -0.01331   0.00037   0.00636   0.00307   0.00945  -0.00386
   D74        3.01602   0.00022   0.01552   0.01337   0.02872   3.04474
   D75        3.12889   0.00002   0.00358  -0.00380  -0.00016   3.12872
   D76       -0.12497  -0.00013   0.01274   0.00651   0.01911  -0.10586
   D77        1.07002  -0.00037  -0.01483  -0.03544  -0.05072   1.01930
   D78        3.10225  -0.00040  -0.03544  -0.04915  -0.08453   3.01772
   D79       -1.30517  -0.00037  -0.02906  -0.04475  -0.07337  -1.37854
   D80       -1.94445  -0.00024  -0.02443  -0.04678  -0.07170  -2.01615
   D81        0.08777  -0.00027  -0.04504  -0.06049  -0.10551  -0.01773
   D82        1.96354  -0.00024  -0.03866  -0.05609  -0.09436   1.86919
   D83       -2.58857   0.00057  -0.00209   0.01961   0.01846  -2.57011
   D84        1.69908   0.00013   0.01781   0.02769   0.04519   1.74427
   D85       -0.35252   0.00012   0.00836   0.01551   0.02323  -0.32929
   D86        0.44100   0.00009  -0.00648  -0.02518  -0.03072   0.41028
   D87       -1.55454  -0.00035   0.01342  -0.01710  -0.00399  -1.55853
   D88        2.67705  -0.00037   0.00396  -0.02928  -0.02595   2.65110
   D89        3.11132   0.00005   0.00038  -0.01299  -0.01261   3.09871
   D90        1.06097   0.00001   0.00143  -0.01344  -0.01196   1.04901
   D91       -1.05573  -0.00003   0.00354  -0.01773  -0.01424  -1.06997
   D92       -1.06501   0.00002  -0.00009  -0.01315  -0.01324  -1.07824
   D93       -3.11536  -0.00002   0.00096  -0.01359  -0.01259  -3.12795
   D94        1.05112  -0.00006   0.00307  -0.01789  -0.01487   1.03625
   D95        1.02898   0.00001   0.00034  -0.01349  -0.01314   1.01583
   D96       -1.02138  -0.00003   0.00140  -0.01394  -0.01249  -1.03387
   D97       -3.13807  -0.00007   0.00350  -0.01823  -0.01478   3.13033
   D98        0.98742   0.00001  -0.02292   0.02651   0.00373   0.99115
   D99       -1.06197  -0.00002  -0.02363   0.02588   0.00233  -1.05964
   D100       3.12063   0.00007  -0.02497   0.02806   0.00345   3.12408
   D101       3.11000   0.00000  -0.02011   0.02258   0.00249   3.11249
   D102       1.06061  -0.00002  -0.02081   0.02196   0.00110   1.06171
   D103      -1.03997   0.00006  -0.02215   0.02413   0.00221  -1.03776
   D104      -1.13109   0.00004  -0.02119   0.02377   0.00256  -1.12853
   D105       3.10270   0.00001  -0.02189   0.02315   0.00116   3.10387
   D106       1.00212   0.00010  -0.02323   0.02533   0.00228   1.00440
   D107       1.43518  -0.00005   0.02656   0.02289   0.04928   1.48446
   D108      -1.66965  -0.00009   0.03443   0.02153   0.05546  -1.61419
   D109      -2.72577   0.00007   0.02618   0.02360   0.04986  -2.67591
   D110       0.45259   0.00003   0.03404   0.02224   0.05604   0.50863
   D111      -0.67050  -0.00007   0.02507   0.02262   0.04783  -0.62266
   D112       2.50786  -0.00011   0.03294   0.02126   0.05401   2.56187
   D113      -0.53642  -0.00040  -0.04224  -0.04701  -0.08864  -0.62506
   D114       1.54474  -0.00006  -0.03815  -0.03392  -0.07168   1.47306
   D115      -2.63914   0.00026  -0.03914  -0.04153  -0.08019  -2.71933
   D116       2.66188  -0.00033  -0.06662  -0.05099  -0.11783   2.54404
   D117      -1.54014   0.00001  -0.06253  -0.03790  -0.10087  -1.64102
   D118       0.55916   0.00032  -0.06352  -0.04551  -0.10939   0.44977
   D119       3.09099   0.00026  -0.00572   0.00905   0.00348   3.09447
   D120      -0.03878  -0.00001  -0.00221  -0.00458  -0.00664  -0.04542
   D121      -0.01493   0.00022   0.00191   0.00772   0.00948  -0.00546
   D122       3.13848  -0.00005   0.00543  -0.00592  -0.00064   3.13783
         Item               Value     Threshold  Converged?
 Maximum Force            0.000993     0.000450     NO 
 RMS     Force            0.000207     0.000300     YES
 Maximum Displacement     0.536722     0.001800     NO 
 RMS     Displacement     0.092297     0.001200     NO 
 Predicted change in Energy=-1.925442D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062061    3.307731    1.827586
      2          6           0       -4.077265    2.472087    0.524524
      3          6           0       -2.722904    1.934934    0.145078
      4          6           0       -2.314251    0.755143   -0.456473
      5          7           0       -1.536258    2.646406    0.375981
      6          6           0       -0.472748    1.918409   -0.061540
      7          7           0       -0.909596    0.750255   -0.579231
      8          6           0        4.112025    2.286956    2.563082
      9          6           0        4.639460    0.968121    1.932896
     10          6           0        3.822957    0.533178    0.744793
     11          6           0        2.528513    0.045766    0.654117
     12          7           0        4.258980    0.626646   -0.583906
     13          6           0        3.263805    0.215662   -1.424254
     14          7           0        2.185414   -0.145223   -0.698402
     15          1           0       -3.660114    2.736468    2.672667
     16          1           0       -5.082662    3.608957    2.084165
     17          1           0       -3.482595    4.235378    1.720770
     18          1           0       -4.765794    1.626958    0.634138
     19          1           0       -4.472454    3.085380   -0.297946
     20          1           0       -2.925545   -0.065331   -0.796257
     21          1           0       -1.486628    3.556135    0.821028
     22          1           0        0.554884    2.235975    0.008272
     23          1           0        4.140440    3.114762    1.844254
     24          1           0        3.082003    2.169561    2.920993
     25          1           0        4.734562    2.565031    3.420156
     26          1           0        4.625748    0.175024    2.689735
     27          1           0        5.688966    1.094693    1.637841
     28          1           0        1.847071   -0.178627    1.459259
     29          1           0        5.180296    0.938544   -0.873383
     30          1           0        3.352628    0.184697   -2.498287
     31          8           0        0.183152   -0.639400   -3.363073
     32          1           0        0.259850   -1.436577   -3.923185
     33          1           0       -0.082625    0.138950   -3.890583
     34          6           0       -2.877935   -3.551926    2.497945
     35          1           0       -2.653150   -4.510147    2.982408
     36          1           0       -2.419253   -2.754456    3.096760
     37          1           0       -3.964382   -3.413387    2.530072
     38          6           0       -2.374488   -3.529161    1.040753
     39          1           0       -2.649575   -2.577735    0.564012
     40          1           0       -2.862922   -4.329232    0.468155
     41          6           0       -0.823238   -3.709217    0.975326
     42          1           0       -0.547236   -4.643991    1.477379
     43          1           0       -0.339126   -2.887542    1.515259
     44          6           0       -0.318658   -3.713175   -0.450261
     45          8           0       -0.050316   -2.623460   -1.087395
     46          7           0       -0.194560   -4.891905   -1.083399
     47          1           0        0.101983   -4.931957   -2.053739
     48          1           0       -0.393974   -5.767496   -0.612252
     49         30           0        0.311341   -0.707479   -1.300304
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548064   0.000000
     3  C    2.551224   1.505591   0.000000
     4  C    3.845448   2.649240   1.385918   0.000000
     5  N    2.987338   2.551308   1.402725   2.207969   0.000000
     6  C    4.287444   3.693585   2.259683   2.213660   1.361049
     7  N    4.719268   3.770558   2.283895   1.410017   2.213713
     8  C    8.270346   8.441236   7.258576   7.263690   6.067596
     9  C    9.011178   8.956937   7.637763   7.355851   6.586358
    10  C    8.428766   8.137653   6.721077   6.257605   5.772602
    11  C    7.446685   7.038475   5.604058   5.018863   4.833534
    12  N    9.068806   8.609719   7.140711   6.575722   6.211730
    13  C    8.590906   7.923415   6.423348   5.687034   5.673620
    14  N    7.571951   6.896884   5.397231   4.595234   4.774759
    15  H    1.096388   2.204185   2.812388   3.940624   3.129480
    16  H    1.094621   2.176183   3.482939   4.718389   4.052330
    17  H    1.098962   2.212200   2.889978   4.268190   2.849828
    18  H    2.178200   1.095596   2.123071   2.821269   3.396443
    19  H    2.176177   1.099436   2.140262   3.180091   3.044360
    20  H    4.421964   3.083734   2.219963   1.078106   3.264625
    21  H    2.776277   2.823911   2.147924   3.187871   1.013971
    22  H    5.076884   4.666805   3.294425   3.262022   2.162530
    23  H    8.204787   8.347777   7.168311   7.247356   5.882183
    24  H    7.316325   7.555772   6.438765   6.521304   5.294600
    25  H    8.970421   9.275862   8.169269   8.245587   6.971140
    26  H    9.275515   9.257811   7.973409   7.641907   7.030753
    27  H   10.000804   9.925521   8.584516   8.279670   7.496930
    28  H    6.870823   6.557269   5.203738   4.675314   4.538856
    29  H    9.916121   9.487272   8.030606   7.508374   7.042002
    30  H    9.134776   8.341034   6.852941   6.050449   6.182445
    31  O    7.781042   6.553313   5.232541   4.078001   5.266252
    32  H    8.617351   7.339642   6.067510   4.842285   6.195125
    33  H    7.653400   6.394830   5.146182   4.141613   5.157902
    34  C    6.993314   6.451475   5.972074   5.253301   6.687462
    35  H    8.027320   7.537963   7.042328   6.297939   7.697867
    36  H    6.407788   6.056580   5.549326   4.995376   6.111598
    37  H    6.758436   6.218824   5.986151   5.386931   6.874372
    38  C    7.085909   6.259467   5.547970   4.538786   6.267549
    39  H    6.183077   5.247910   4.532666   3.501700   5.344761
    40  H    7.849152   6.909106   6.274054   5.196811   7.101271
    41  C    7.775210   7.000031   6.012860   4.919724   6.423516
    42  H    8.700950   8.000476   7.056261   6.001065   7.439162
    43  H    7.234583   6.609150   5.551222   4.588899   5.775435
    44  C    8.276157   7.303068   6.167331   4.893700   6.527595
    45  O    7.731122   6.691727   5.425927   4.115632   5.667537
    46  N    9.521839   8.478749   7.382913   6.064262   7.794617
    47  H   10.014810   8.884449   7.743965   6.382206   8.125205
    48  H   10.087984   9.096682   8.082382   6.801217   8.548401
    49  Zn   6.710607   5.718348   4.275292   3.121706   4.179963
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350343   0.000000
     8  C    5.295717   6.119826   0.000000
     9  C    5.569156   6.095102   1.553914   0.000000
    10  C    4.584989   4.919067   2.542731   1.505803   0.000000
    11  C    3.609229   3.719953   3.342842   2.634789   1.386137
    12  N    4.932624   5.170057   3.561146   2.568201   1.401532
    13  C    4.326450   4.291519   4.572591   3.705277   2.262351
    14  N    3.424908   3.224154   4.501623   3.766378   2.285735
    15  H    4.278365   4.699493   7.785899   8.518054   8.035393
    16  H    5.358479   5.716672   9.301576  10.075542   9.516532
    17  H    4.195730   4.904734   7.885689   8.757154   8.248024
    18  H    4.358802   4.136561   9.108903   9.517334   8.658825
    19  H    4.173171   4.269179   9.083846   9.616986   8.741561
    20  H    3.239020   2.185482   8.145294   8.108366   6.948045
    21  H    2.118731   3.188519   5.999208   6.742627   6.110301
    22  H    1.077845   2.167309   4.379830   4.689924   3.757962
    23  H    5.132720   6.080052   1.096715   2.205661   2.823860
    24  H    4.647024   5.495349   1.096735   2.201242   2.821810
    25  H    6.297333   7.151575   1.095195   2.184286   3.480951
    26  H    6.050088   6.454228   2.177202   1.096356   2.134373
    27  H    6.444620   6.969582   2.182729   1.097516   2.143555
    28  H    3.477349   3.552109   3.525272   3.055617   2.218389
    29  H    5.794492   6.099899   3.843009   2.858073   2.150624
    30  H    4.855615   4.708417   5.532959   4.680285   3.295484
    31  O    4.227613   3.297728   7.688883   7.105638   5.612279
    32  H    5.167682   4.163156   8.412825   7.697872   6.194003
    33  H    4.240312   3.467366   7.991172   7.543111   6.074183
    34  C    6.500805   5.643770   9.108038   8.789844   8.041367
    35  H    7.439496   6.587646   9.599169   9.181234   8.507761
    36  H    5.966525   5.298583   8.267905   8.064589   7.436765
    37  H    6.880117   6.027885   9.885513   9.673693   8.910962
    38  C    5.874324   4.804545   8.844182   8.379555   7.416098
    39  H    5.034402   3.925563   8.566256   8.220521   7.183601
    40  H    6.710181   5.541992   9.839337   9.300169   8.271670
    41  C    5.733072   4.723452   7.926657   7.255033   6.295887
    42  H    6.740840   5.784361   8.421728   7.655398   6.814568
    43  H    5.059774   4.236259   6.905513   6.310854   5.442231
    44  C    5.647087   4.504225   8.044425   7.223358   6.050838
    45  O    4.675405   3.518316   7.400220   6.634426   5.321984
    46  N    6.892167   5.709590   9.131240   8.173474   6.993871
    47  H    7.157283   5.956929   9.460877   8.443511   7.179493
    48  H    7.706013   6.538198   9.760173   8.785316   7.702114
    49  Zn   3.007428   2.033622   6.191736   5.656309   4.248893
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205593   0.000000
    13  C    2.211142   1.365821   0.000000
    14  N    1.408368   2.215529   1.349084   0.000000
    15  H    7.043687   8.818655   8.430889   7.337468   0.000000
    16  H    8.524749  10.162630   9.668866   8.640687   1.769524
    17  H    7.404324   8.846833   8.459504   7.560977   1.784475
    18  H    7.463745   9.161376   8.408520   7.296272   2.570825
    19  H    7.691504   9.075522   8.327879   7.411098   3.099384
    20  H    5.644704   7.220896   6.227471   5.112520   4.519193
    21  H    5.335908   6.600588   6.226289   5.430710   2.970600
    22  H    3.018169   4.081782   3.670429   2.971215   5.011557
    23  H    3.665170   3.478610   4.456053   4.573261   7.853535
    24  H    3.155247   4.006267   4.767803   4.388862   6.770464
    25  H    4.343307   4.473927   5.581305   5.550329   8.429633
    26  H    2.925550   3.324937   4.333757   4.187751   8.672761
    27  H    3.472236   2.683298   4.003815   4.389795   9.548381
    28  H    1.078410   3.261946   3.236858   2.184283   6.348167
    29  H    3.187830   1.014840   2.121074   3.189747   9.693289
    30  H    3.261307   2.163712   1.078144   2.170444   9.079034
    31  O    4.701913   5.093036   3.739060   3.369530   7.911848
    32  H    5.319386   5.603634   4.242440   3.971728   8.734168
    33  H    5.242235   5.479188   4.157795   3.926166   7.913392
    34  C    6.750761   8.825749   8.203619   6.889105   6.339261
    35  H    7.281958   9.321093   8.761410   7.484158   7.322796
    36  H    6.187741   8.341340   7.845912   6.512627   5.645338
    37  H    7.592275   9.676902   9.002966   7.676193   6.159028
    38  C    6.080215   7.994570   7.203493   5.938721   6.601067
    39  H    5.805469   7.701553   6.835520   5.557690   5.805890
    40  H    6.945701   8.740083   7.859648   6.659766   7.444427
    41  C    5.043541   6.860019   6.153584   4.955341   7.244010
    42  H    5.668493   7.424838   6.823470   5.695640   8.098759
    43  H    4.191565   6.156184   5.590325   4.335194   6.633101
    44  C    4.843105   6.309254   5.405411   4.366032   7.906700
    45  O    4.099755   5.420953   4.376927   3.360277   7.476466
    46  N    5.900396   7.109002   6.177679   5.323860   9.182056
    47  H    6.164273   7.095006   6.073826   5.393557   9.762020
    48  H    6.628622   7.907961   7.059524   6.186325   9.683789
    49  Zn   3.050080   4.228117   3.095900   2.047087   6.589213
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.756323   0.000000
    18  H    2.476146   3.103421   0.000000
    19  H    2.514147   2.525377   1.755512   0.000000
    20  H    5.142993   5.014162   2.880346   3.545169   0.000000
    21  H    3.811792   2.292333   3.809144   3.223177   4.219136
    22  H    6.162494   4.819906   5.391867   5.107778   4.249313
    23  H    9.239447   7.705951   9.110376   8.875349   8.186173
    24  H    8.332700   6.985848   8.192194   8.262573   7.409678
    25  H    9.962557   8.555679   9.944780   9.943048   9.130947
    26  H   10.315611   9.119791   9.722894  10.008681   8.320573
    27  H   11.070172   9.694757  10.516309  10.533972   9.026644
    28  H    7.921963   6.925111   6.904416   7.326522   5.279968
    29  H   11.009383   9.625197  10.083216   9.905333   8.168132
    30  H   10.192082   8.996040   8.820487   8.630607   6.509599
    31  O    8.686180   7.940190   6.753232   6.704004   4.072112
    32  H    9.491475   8.833527   7.443894   7.482323   4.669555
    33  H    8.528712   7.734843   6.679771   6.392112   4.206991
    34  C    7.504018   7.849313   5.818818   7.376540   4.796914
    35  H    8.522278   8.874903   6.902297   8.471282   5.840282
    36  H    6.972240   7.202904   5.546852   7.059983   4.758499
    37  H    7.124795   7.706535   5.444438   7.105617   4.832508
    38  C    7.705559   7.872635   5.698179   7.067230   3.959342
    39  H    6.819525   6.960640   4.707733   6.011383   2.870307
    40  H    8.399617   8.677878   6.254972   7.625875   4.447866
    41  C    8.539782   8.410972   6.643412   7.816940   4.564659
    42  H    9.436601   9.355146   7.604742   8.848859   5.638254
    43  H    8.064073   7.788428   6.383767   7.486515   4.471861
    44  C    9.095750   8.826288   7.033489   7.968537   4.496926
    45  O    8.615470   8.167618   6.577650   7.264255   3.859499
    46  N   10.304933  10.098605   8.145041   9.085945   5.553066
    47  H   10.814343  10.542113   8.598798   9.396063   5.867814
    48  H   10.824617  10.725672   8.680107   9.752241   6.241586
    49  Zn   7.692952   6.924786   5.913457   6.186696   3.338241
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.563429   0.000000
    23  H    5.736349   4.123021   0.000000
    24  H    5.215825   3.856771   1.781308   0.000000
    25  H    6.814761   5.405454   1.771625   1.771020   0.000000
    26  H    7.230845   5.292418   3.097163   2.532747   2.501497
    27  H    7.629878   5.506071   2.553667   3.098076   2.499885
    28  H    5.046716   3.099260   4.031646   3.029143   4.439637
    29  H    7.360074   4.884166   3.633562   4.507275   4.612875
    30  H    6.767780   4.279947   5.297507   5.777674   6.527151
    31  O    6.156085   4.446564   7.541227   7.468807   8.774731
    32  H    7.105274   5.388046   8.308851   8.234777   9.484755
    33  H    5.987291   4.472695   7.718684   7.780477   9.085047
    34  C    7.434536   7.175133   9.702043   8.272560   9.809065
    35  H    8.431918   8.040344  10.275577   8.804218  10.238557
    36  H    6.772910   6.579412   8.890785   7.385165   8.920683
    37  H    7.591728   7.661497  10.429536   8.998537  10.592703
    38  C    7.144088   6.548590   9.339786   8.110735   9.661228
    39  H    6.248428   5.809407   8.952532   7.806610   9.440925
    40  H    8.012347   7.415850  10.312796   9.142913  10.675529
    41  C    7.297207   6.178974   8.482913   7.320967   8.731124
    42  H    8.279814   7.120876   9.072328   7.853654   9.145587
    43  H    6.581769   5.414858   7.496826   6.265341   7.687749
    44  C    7.471492   6.030399   8.471663   7.585277   8.940415
    45  O    6.625139   5.018054   7.686624   6.989395   8.374575
    46  N    8.755892   7.249833   9.563999   8.754160  10.009202
    47  H    9.101411   7.472367   9.810870   9.168426  10.374447
    48  H    9.496224   8.083374  10.270824   9.357516  10.582684
    49  Zn   5.090299   3.230419   6.257776   5.811477   7.249617
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755763   0.000000
    28  H    3.059441   4.051344   0.000000
    29  H    3.685959   2.566978   4.218967   0.000000
    30  H    5.341957   4.836748   4.249810   2.559095   0.000000
    31  O    7.552246   7.637422   5.122092   5.801716   3.387118
    32  H    8.086348   8.173594   5.750863   6.257258   3.771490
    33  H    8.091395   8.049111   5.696086   6.118921   3.706960
    34  C    8.380466   9.783796   5.897771   9.821674   8.817291
    35  H    8.661342  10.139674   6.429155  10.291658   9.388767
    36  H    7.640652   9.093273   5.245744   9.335601   8.559077
    37  H    9.310882  10.691399   6.736713  10.684005   9.579627
    38  C    8.089711   9.314281   5.405811   8.983266   7.688785
    39  H    8.063913   9.174481   5.174651   8.702712   7.282524
    40  H    9.016868  10.194210   6.355615   9.707860   8.234586
    41  C    6.907820   8.119439   4.453068   7.814207   6.683294
    42  H    7.173038   8.476347   5.066805   8.336390   7.370963
    43  H    5.950519   7.225726   3.481496   7.128013   6.259094
    44  C    7.030278   7.972911   4.563955   7.214985   5.732902
    45  O    6.630520   7.361449   4.007834   6.331901   4.632105
    46  N    7.946425   8.823853   5.731348   7.932674   6.352664
    47  H    8.309408   9.009032   6.162844   7.851451   6.078197
    48  H    8.450696   9.442178   6.367802   8.724199   7.281673
    49  Zn   5.942501   6.387438   3.202084   5.157361   3.388299
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977292   0.000000
    33  H    0.977105   1.612649   0.000000
    34  C    7.225275   7.453276   7.889843   0.000000
    35  H    7.955653   8.100594   8.686755   1.097004   0.000000
    36  H    7.278422   7.628502   7.915466   1.097692   1.774890
    37  H    7.721801   7.962189   8.301322   1.095715   1.768282
    38  C    5.855419   5.996611   6.559402   1.541877   2.193173
    39  H    5.215696   5.468267   5.814897   2.177452   3.095621
    40  H    6.129579   6.115802   6.833249   2.173586   2.529467
    41  C    5.409095   5.507576   6.247718   2.562204   2.831685
    42  H    6.324570   6.332850   7.204680   2.768812   2.591891
    43  H    5.396762   5.660455   6.200692   2.802255   3.184349
    44  C    4.264314   4.192705   5.170144   3.907406   4.227083
    45  O    3.028153   3.089758   3.935711   4.659630   5.186292
    46  N    4.839770   4.495572   5.762145   4.671410   4.766675
    47  H    4.488540   3.967044   5.396497   5.612685   5.755993
    48  H    5.847859   5.490595   6.762433   4.555452   4.427909
    49  Zn   2.067869   2.722819   2.753398   5.717435   6.449039
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772780   0.000000
    38  C    2.197575   2.181568   0.000000
    39  H    2.549332   2.508471   1.099167   0.000000
    40  H    3.096179   2.510675   1.098431   1.767045   0.000000
    41  C    2.821226   3.517320   1.563034   2.187450   2.191335
    42  H    3.114030   3.781460   2.184569   3.086015   2.545587
    43  H    2.616445   3.801163   2.186213   2.517742   3.089408
    44  C    4.232376   4.718429   2.546257   2.784089   2.774220
    45  O    4.810008   5.387947   3.278885   3.079835   3.638701
    46  N    5.195351   5.427223   3.334843   3.754523   3.137527
    47  H    6.133986   6.312900   4.204359   4.468340   3.938768
    48  H    5.190081   5.306962   3.415407   4.079940   3.054765
    49  Zn   5.566007   6.346301   4.544900   3.967437   5.130350
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096374   0.000000
    43  H    1.095921   1.769141   0.000000
    44  C    1.512256   2.152781   2.131985   0.000000
    45  O    2.455829   3.302656   2.631912   1.290513   0.000000
    46  N    2.456081   2.596811   3.285026   1.343751   2.273029
    47  H    3.395050   3.601834   4.136661   2.057550   2.507224
    48  H    2.634613   2.377459   3.580984   2.062074   3.198253
    49  Zn   3.933980   4.893752   3.619831   3.186484   1.961405
                   46         47         48         49
    46  N    0.000000
    47  H    1.015432   0.000000
    48  H    1.014103   1.738385   0.000000
    49  Zn   4.220474   4.296244   5.155061   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.151686   -4.847265    0.737316
      2          6           0        3.345981   -3.770518   -0.357840
      3          6           0        2.162786   -2.851441   -0.506672
      4          6           0        2.051420   -1.504200   -0.812136
      5          7           0        0.840730   -3.288397   -0.336742
      6          6           0       -0.014295   -2.246347   -0.525205
      7          7           0        0.691161   -1.132987   -0.818784
      8          6           0       -4.477427   -2.074135    2.320040
      9          6           0       -4.669182   -0.560512    2.025381
     10          6           0       -3.798516   -0.081324    0.894115
     11          6           0       -2.425479    0.086674    0.805110
     12          7           0       -4.276386    0.232731   -0.385456
     13          6           0       -3.230473    0.568410   -1.197154
     14          7           0       -2.078424    0.486551   -0.499938
     15          1           0        2.928208   -4.399689    1.712919
     16          1           0        4.068791   -5.435500    0.842642
     17          1           0        2.353881   -5.559461    0.484330
     18          1           0        4.228451   -3.163203   -0.128171
     19          1           0        3.552841   -4.261206   -1.319710
     20          1           0        2.841954   -0.801052   -1.019384
     21          1           0        0.573391   -4.234975   -0.090459
     22          1           0       -1.086816   -2.313714   -0.442074
     23          1           0       -4.732002   -2.688280    1.447801
     24          1           0       -3.442785   -2.291989    2.611387
     25          1           0       -5.128901   -2.378018    3.146289
     26          1           0       -4.436679    0.015911    2.928529
     27          1           0       -5.723451   -0.360671    1.794902
     28          1           0       -1.689937   -0.045959    1.582513
     29          1           0       -5.253444    0.225369   -0.659691
     30          1           0       -3.334828    0.859205   -2.230083
     31          8           0       -0.082118    1.065472   -3.151984
     32          1           0        0.031744    1.961992   -3.523990
     33          1           0       -0.034971    0.384225   -3.850850
     34          6           0        3.758922    1.766430    2.927462
     35          1           0        3.795888    2.617258    3.618942
     36          1           0        3.128147    0.990249    3.379781
     37          1           0        4.775389    1.366102    2.843051
     38          6           0        3.230593    2.192256    1.542931
     39          1           0        3.244185    1.333973    0.856394
     40          1           0        3.891442    2.957849    1.114333
     41          6           0        1.774291    2.751460    1.640666
     42          1           0        1.756219    3.588581    2.348436
     43          1           0        1.111355    1.971725    2.032547
     44          6           0        1.252403    3.195729    0.292640
     45          8           0        0.701501    2.373927   -0.535957
     46          7           0        1.415199    4.480324   -0.066501
     47          1           0        1.114789    4.806673   -0.979930
     48          1           0        1.841185    5.153678    0.560823
     49         30           0       -0.138377    0.699563   -1.117524
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1977437      0.1698491      0.1231073
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1929.9603335584 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12422 LenP2D=   47777.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.83D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999835   -0.004082    0.000788    0.017699 Ang=  -2.08 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08849689     A.U. after   11 cycles
            NFock= 11  Conv=0.73D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12422 LenP2D=   47777.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000043940   -0.000092564   -0.000143760
      3        6           0.000270045    0.000569987   -0.000018987
      4        6           0.000161249   -0.000463267    0.000510362
      5        7          -0.000131333   -0.000209685   -0.000083177
      6        6           0.000555055    0.000236070   -0.000206677
      7        7          -0.001599551   -0.001717963   -0.000468224
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000056982    0.000154715   -0.000137022
     10        6          -0.000291922    0.000067009    0.000336537
     11        6          -0.000320219    0.000143640    0.000371031
     12        7          -0.000024145   -0.000140064   -0.000126695
     13        6           0.000570725   -0.000504312    0.000232817
     14        7          -0.000663562   -0.000391173   -0.000835741
     15        1          -0.000010006   -0.000068359    0.000047505
     16        1           0.000088423   -0.000006921    0.000030875
     17        1           0.000030208    0.000006745   -0.000081021
     18        1          -0.000014537   -0.000042538   -0.000134856
     19        1           0.000115994    0.000085663    0.000167047
     20        1          -0.000041462    0.000012021   -0.000001489
     21        1           0.000076125    0.000073808   -0.000037550
     22        1          -0.000107314    0.000147640    0.000004649
     23        1          -0.000017214   -0.000024045   -0.000009534
     24        1          -0.000028349    0.000004990    0.000033490
     25        1          -0.000019289   -0.000051563   -0.000026991
     26        1          -0.000021047   -0.000036260   -0.000007028
     27        1           0.000016514    0.000055970   -0.000083843
     28        1           0.000000027    0.000092030    0.000011766
     29        1          -0.000018070    0.000138557   -0.000050684
     30        1          -0.000084997   -0.000092342    0.000008434
     31        8           0.000045470   -0.000322384   -0.000193987
     32        1          -0.000200502    0.000047017    0.000326471
     33        1          -0.000150521    0.000108083    0.000265382
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000006432    0.000045378    0.000019447
     36        1           0.000052432    0.000096593   -0.000089571
     37        1          -0.000018292   -0.000029696   -0.000023430
     38        6           0.000155566    0.000189567    0.000090614
     39        1          -0.000033385    0.000082398   -0.000080102
     40        1           0.000103391    0.000010085    0.000121641
     41        6          -0.000119786   -0.000024982    0.000044443
     42        1          -0.000094427   -0.000136348   -0.000004697
     43        1          -0.000043459   -0.000040340    0.000041193
     44        6          -0.000655309   -0.000144137    0.000126167
     45        8          -0.000531907    0.000203065   -0.000594137
     46        7           0.000302173   -0.000145579   -0.000158413
     47        1           0.000039289   -0.000134506    0.000131057
     48        1           0.000130184   -0.000044239   -0.000058426
     49       30           0.002787952    0.002391985    0.000422610
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002787952 RMS     0.000415716

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001042375 RMS     0.000211272
 Search for a local minimum.
 Step number  15 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   14   15
 DE= -2.40D-04 DEPred=-1.93D-04 R= 1.25D+00
 TightC=F SS=  1.41D+00  RLast= 4.03D-01 DXNew= 5.0454D+00 1.2086D+00
 Trust test= 1.25D+00 RLast= 4.03D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00078   0.00228   0.00230   0.00232   0.00246
     Eigenvalues ---    0.00277   0.00518   0.00630   0.00937   0.01040
     Eigenvalues ---    0.01244   0.01454   0.01525   0.01873   0.01895
     Eigenvalues ---    0.01907   0.01957   0.02095   0.02169   0.02212
     Eigenvalues ---    0.02251   0.02297   0.02387   0.02539   0.02794
     Eigenvalues ---    0.03148   0.03408   0.03609   0.03952   0.03990
     Eigenvalues ---    0.04091   0.04439   0.04592   0.04687   0.04869
     Eigenvalues ---    0.05218   0.05334   0.05342   0.05362   0.05386
     Eigenvalues ---    0.05405   0.05479   0.05564   0.05568   0.06553
     Eigenvalues ---    0.07351   0.08019   0.08789   0.09175   0.09367
     Eigenvalues ---    0.09556   0.10961   0.11921   0.12347   0.12392
     Eigenvalues ---    0.12878   0.12926   0.13096   0.15415   0.15736
     Eigenvalues ---    0.15862   0.15932   0.15993   0.15996   0.15998
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16004   0.16005   0.16010
     Eigenvalues ---    0.16023   0.16041   0.16068   0.16420   0.19112
     Eigenvalues ---    0.20570   0.22005   0.22186   0.22301   0.22811
     Eigenvalues ---    0.23073   0.23563   0.24010   0.24716   0.24929
     Eigenvalues ---    0.24988   0.25737   0.27247   0.27429   0.27759
     Eigenvalues ---    0.28395   0.30382   0.31872   0.32174   0.33457
     Eigenvalues ---    0.33571   0.33854   0.33868   0.33875   0.33930
     Eigenvalues ---    0.33949   0.33966   0.33972   0.34046   0.34085
     Eigenvalues ---    0.34123   0.34169   0.34174   0.34185   0.34206
     Eigenvalues ---    0.34232   0.36184   0.36269   0.36338   0.36425
     Eigenvalues ---    0.39590   0.40407   0.42725   0.43167   0.44956
     Eigenvalues ---    0.45096   0.45136   0.45171   0.45422   0.45672
     Eigenvalues ---    0.50268   0.50727   0.51349   0.51825   0.53435
     Eigenvalues ---    0.53760   0.56750   0.703421000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    15   14   13   12   11
 RFO step:  Lambda=-3.80583258D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31689   -0.29779   -0.22083    0.13836    0.06338
 Iteration  1 RMS(Cart)=  0.04853075 RMS(Int)=  0.00063487
 Iteration  2 RMS(Cart)=  0.00128172 RMS(Int)=  0.00009958
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00009958
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00037   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25071  -0.00021   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00028   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00012   0.00000   0.00000   0.00000   7.77060
    Y8        4.32172   0.00010   0.00000   0.00000   0.00000   4.32172
    Z8        4.84352   0.00002   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851   0.00003   0.00000   0.00000   0.00000  -5.43851
   Y34       -6.71217   0.00021   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72043  -0.00005   0.00000   0.00000   0.00000   4.72043
    R1        2.92542   0.00031   0.00010   0.00085   0.00099   2.92640
    R2        2.07187   0.00007  -0.00011   0.00006  -0.00001   2.07187
    R3        2.06853  -0.00008   0.00013  -0.00022  -0.00014   2.06840
    R4        2.07674   0.00003  -0.00007   0.00007  -0.00002   2.07672
    R5        2.84516   0.00026  -0.00063   0.00033  -0.00025   2.84491
    R6        2.07038   0.00003   0.00010  -0.00001   0.00009   2.07047
    R7        2.07763  -0.00012  -0.00008  -0.00010  -0.00018   2.07745
    R8        2.61901   0.00052  -0.00011   0.00085   0.00076   2.61976
    R9        2.65077  -0.00017   0.00001  -0.00047  -0.00045   2.65031
   R10        2.66455  -0.00002  -0.00012  -0.00001  -0.00011   2.66443
   R11        2.03732   0.00001   0.00010   0.00002   0.00012   2.03745
   R12        2.57201  -0.00008   0.00028   0.00015   0.00046   2.57247
   R13        1.91613   0.00005  -0.00011  -0.00003  -0.00014   1.91599
   R14        2.55178   0.00038  -0.00032   0.00028  -0.00002   2.55176
   R15        2.03683  -0.00006   0.00022   0.00006   0.00028   2.03711
   R16        3.84299  -0.00034   0.00035   0.00264   0.00305   3.84604
   R17        2.93647  -0.00017  -0.00002  -0.00100  -0.00106   2.93541
   R18        2.07249  -0.00001  -0.00005  -0.00010  -0.00015   2.07234
   R19        2.07253   0.00004  -0.00015  -0.00005  -0.00017   2.07236
   R20        2.06962  -0.00005   0.00010  -0.00005   0.00003   2.06965
   R21        2.84556  -0.00014   0.00033  -0.00039  -0.00004   2.84552
   R22        2.07181   0.00002   0.00007   0.00025   0.00032   2.07213
   R23        2.07400   0.00004   0.00007   0.00014   0.00021   2.07421
   R24        2.61942   0.00005   0.00000   0.00019   0.00022   2.61964
   R25        2.64851   0.00014  -0.00007  -0.00009  -0.00016   2.64836
   R26        2.66143   0.00034  -0.00023  -0.00006  -0.00027   2.66116
   R27        2.03790  -0.00001   0.00001  -0.00006  -0.00005   2.03785
   R28        2.58103  -0.00025   0.00020  -0.00029  -0.00008   2.58094
   R29        1.91777   0.00004  -0.00005   0.00004  -0.00002   1.91775
   R30        2.54940  -0.00005   0.00000  -0.00004  -0.00004   2.54936
   R31        2.03740  -0.00001   0.00004  -0.00006  -0.00001   2.03738
   R32        3.86843  -0.00094   0.00061  -0.00123  -0.00059   3.86784
   R33        1.84681  -0.00024   0.00006  -0.00025  -0.00019   1.84662
   R34        1.84646  -0.00002  -0.00003  -0.00004  -0.00007   1.84639
   R35        3.90771  -0.00038  -0.00344  -0.00205  -0.00549   3.90222
   R36        2.07304  -0.00003  -0.00008  -0.00016  -0.00028   2.07276
   R37        2.07434   0.00004  -0.00014   0.00003  -0.00010   2.07424
   R38        2.07060   0.00001  -0.00001   0.00007   0.00008   2.07068
   R39        2.91373  -0.00005   0.00009   0.00020   0.00029   2.91402
   R40        2.07712   0.00011   0.00006   0.00055   0.00061   2.07773
   R41        2.07573  -0.00012   0.00012  -0.00045  -0.00033   2.07541
   R42        2.95371  -0.00021   0.00001  -0.00047  -0.00048   2.95323
   R43        2.07185   0.00009   0.00001   0.00020   0.00021   2.07205
   R44        2.07099  -0.00003   0.00001  -0.00001   0.00000   2.07099
   R45        2.85775   0.00016  -0.00043   0.00031  -0.00012   2.85763
   R46        2.43872   0.00057   0.00073   0.00099   0.00177   2.44049
   R47        2.53932   0.00037  -0.00092  -0.00040  -0.00133   2.53799
   R48        3.70652   0.00036  -0.00275  -0.00167  -0.00440   3.70212
   R49        1.91889  -0.00011   0.00001  -0.00004  -0.00003   1.91886
   R50        1.91638  -0.00001   0.00009   0.00002   0.00011   1.91649
    A1        1.95104  -0.00003  -0.00005  -0.00017  -0.00026   1.95078
    A2        1.91420   0.00010   0.00015  -0.00001   0.00015   1.91435
    A3        1.95953  -0.00012   0.00019   0.00016   0.00034   1.95987
    A4        1.88024  -0.00003   0.00040   0.00006   0.00046   1.88070
    A5        1.89803   0.00007  -0.00036   0.00010  -0.00027   1.89776
    A6        1.85680   0.00002  -0.00033  -0.00013  -0.00042   1.85638
    A7        1.97783   0.00040  -0.00103   0.00156   0.00066   1.97849
    A8        1.91596  -0.00007  -0.00013  -0.00059  -0.00074   1.91522
    A9        1.90933  -0.00016   0.00008  -0.00027  -0.00025   1.90908
   A10        1.89160  -0.00015  -0.00034  -0.00163  -0.00200   1.88960
   A11        1.91115  -0.00011   0.00145   0.00086   0.00228   1.91343
   A12        1.85381   0.00007   0.00004  -0.00005   0.00000   1.85381
   A13        2.31630  -0.00017  -0.00089  -0.00117  -0.00208   2.31422
   A14        2.13950   0.00013   0.00093   0.00118   0.00216   2.14166
   A15        1.82738   0.00004  -0.00005   0.00000  -0.00007   1.82731
   A16        1.91185  -0.00011   0.00013   0.00021   0.00035   1.91220
   A17        2.23630   0.00001  -0.00086  -0.00058  -0.00146   2.23484
   A18        2.13504   0.00009   0.00074   0.00038   0.00111   2.13615
   A19        1.91433   0.00008  -0.00013  -0.00018  -0.00030   1.91402
   A20        2.17574   0.00004   0.00011   0.00052   0.00062   2.17636
   A21        2.19289  -0.00011  -0.00002  -0.00028  -0.00030   2.19259
   A22        1.91046   0.00003   0.00006   0.00056   0.00063   1.91109
   A23        2.17314  -0.00018  -0.00021  -0.00131  -0.00152   2.17162
   A24        2.19956   0.00015   0.00014   0.00075   0.00089   2.20045
   A25        1.86074  -0.00004   0.00000  -0.00056  -0.00060   1.86015
   A26        2.25421   0.00104  -0.00162  -0.00063  -0.00227   2.25194
   A27        2.16737  -0.00101   0.00141   0.00080   0.00224   2.16961
   A28        1.94551  -0.00001  -0.00013  -0.00003  -0.00016   1.94535
   A29        1.93936   0.00003   0.00026   0.00039   0.00065   1.94001
   A30        1.91764  -0.00005  -0.00021  -0.00056  -0.00075   1.91688
   A31        1.89550   0.00000   0.00013   0.00002   0.00012   1.89561
   A32        1.88237   0.00004   0.00003   0.00049   0.00053   1.88290
   A33        1.88141   0.00000  -0.00008  -0.00030  -0.00038   1.88102
   A34        1.96176   0.00014   0.00082   0.00038   0.00126   1.96303
   A35        1.90684  -0.00005   0.00006  -0.00036  -0.00031   1.90653
   A36        1.91317  -0.00002  -0.00022   0.00035   0.00010   1.91327
   A37        1.90598  -0.00005   0.00039   0.00014   0.00051   1.90650
   A38        1.91741  -0.00008  -0.00073  -0.00077  -0.00152   1.91589
   A39        1.85560   0.00005  -0.00038   0.00025  -0.00012   1.85548
   A40        2.29102   0.00036   0.00110   0.00135   0.00249   2.29350
   A41        2.16525  -0.00042  -0.00080  -0.00174  -0.00256   2.16269
   A42        1.82550   0.00006  -0.00017   0.00042   0.00023   1.82573
   A43        1.91559  -0.00022   0.00014  -0.00043  -0.00032   1.91528
   A44        2.23245   0.00008  -0.00003   0.00026   0.00023   2.23268
   A45        2.13511   0.00015  -0.00012   0.00017   0.00006   2.13517
   A46        1.91405   0.00006   0.00021  -0.00034  -0.00013   1.91392
   A47        2.18139   0.00000   0.00001   0.00015   0.00016   2.18155
   A48        2.18763  -0.00006  -0.00024   0.00018  -0.00005   2.18758
   A49        1.90910   0.00003  -0.00028   0.00026  -0.00003   1.90907
   A50        2.16704   0.00010  -0.00019   0.00041   0.00022   2.16726
   A51        2.20701  -0.00013   0.00044  -0.00064  -0.00020   2.20681
   A52        1.86052   0.00008   0.00015   0.00011   0.00025   1.86077
   A53        2.14437  -0.00039   0.00114   0.00370   0.00490   2.14928
   A54        2.27453   0.00031  -0.00124  -0.00316  -0.00438   2.27015
   A55        1.94090   0.00031   0.00073   0.00099   0.00125   1.94214
   A56        2.14123  -0.00009   0.00131   0.00399   0.00483   2.14605
   A57        2.19152  -0.00024  -0.00409  -0.00845  -0.01301   2.17852
   A58        1.88394   0.00006  -0.00014   0.00016   0.00003   1.88396
   A59        1.87619  -0.00001   0.00043   0.00044   0.00088   1.87707
   A60        1.94267   0.00008  -0.00038   0.00040   0.00003   1.94270
   A61        1.88228   0.00008   0.00000   0.00019   0.00016   1.88245
   A62        1.94808  -0.00019   0.00021  -0.00127  -0.00107   1.94701
   A63        1.92794  -0.00001  -0.00009   0.00014   0.00003   1.92797
   A64        1.91875   0.00000  -0.00042   0.00083   0.00044   1.91918
   A65        1.91422   0.00002  -0.00018  -0.00089  -0.00108   1.91314
   A66        1.94112  -0.00003   0.00059  -0.00007   0.00047   1.94159
   A67        1.86825   0.00002   0.00039   0.00028   0.00067   1.86893
   A68        1.90704   0.00006  -0.00106   0.00170   0.00065   1.90768
   A69        1.91302  -0.00006   0.00068  -0.00183  -0.00114   1.91188
   A70        1.90593  -0.00007   0.00101   0.00009   0.00107   1.90700
   A71        1.90860  -0.00012   0.00105  -0.00033   0.00072   1.90932
   A72        1.95078   0.00016  -0.00073   0.00116   0.00048   1.95126
   A73        1.87804   0.00005  -0.00083  -0.00012  -0.00095   1.87709
   A74        1.92351  -0.00001   0.00038  -0.00026   0.00009   1.92361
   A75        1.89548  -0.00002  -0.00089  -0.00059  -0.00148   1.89400
   A76        2.13244  -0.00007  -0.00088  -0.00008  -0.00083   2.13162
   A77        2.06835   0.00011   0.00108   0.00142   0.00246   2.07081
   A78        2.08160  -0.00004  -0.00024  -0.00118  -0.00151   2.08009
   A79        2.10810   0.00011  -0.00006   0.00037   0.00030   2.10839
   A80        2.11802   0.00004  -0.00036  -0.00005  -0.00044   2.11758
   A81        2.05707  -0.00015   0.00044  -0.00031   0.00011   2.05718
   A82        1.82192   0.00069   0.00001   0.00502   0.00525   1.82717
   A83        1.86804   0.00003  -0.00523  -0.00841  -0.01336   1.85468
   A84        2.15439  -0.00081   0.00064  -0.00385  -0.00322   2.15117
   A85        1.91879   0.00026  -0.00041  -0.00421  -0.00438   1.91441
   A86        1.98798   0.00004   0.00331   0.00846   0.01153   1.99951
   A87        1.70017  -0.00020   0.00031   0.00034   0.00046   1.70062
   A88        2.87495  -0.00013   0.00289  -0.01673  -0.01337   2.86158
   A89        3.50495  -0.00009  -0.00391  -0.00586  -0.00968   3.49527
    D1       -0.98933   0.00000   0.00072   0.00304   0.00377  -0.98556
    D2        1.12823   0.00003  -0.00051   0.00159   0.00112   1.12934
    D3       -3.12722  -0.00002  -0.00050   0.00104   0.00056  -3.12667
    D4       -3.07360  -0.00001   0.00016   0.00309   0.00326  -3.07034
    D5       -0.95605   0.00002  -0.00107   0.00164   0.00061  -0.95544
    D6        1.07169  -0.00002  -0.00106   0.00109   0.00005   1.07174
    D7        1.14925  -0.00002   0.00036   0.00316   0.00347   1.15272
    D8       -3.01638   0.00001  -0.00088   0.00171   0.00082  -3.01557
    D9       -0.98865  -0.00003  -0.00086   0.00116   0.00026  -0.98839
   D10        2.53261  -0.00010  -0.00312  -0.01523  -0.01830   2.51431
   D11       -0.61079  -0.00010  -0.00242  -0.01278  -0.01517  -0.62595
   D12        0.40143  -0.00017  -0.00202  -0.01435  -0.01636   0.38507
   D13       -2.74197  -0.00017  -0.00132  -0.01190  -0.01323  -2.75520
   D14       -1.61369  -0.00011  -0.00266  -0.01385  -0.01648  -1.63017
   D15        1.52610  -0.00011  -0.00196  -0.01141  -0.01335   1.51275
   D16       -3.13719  -0.00007   0.00440  -0.00297   0.00136  -3.13583
   D17        0.00250  -0.00001   0.00044   0.00136   0.00178   0.00428
   D18        0.00597  -0.00007   0.00378  -0.00511  -0.00137   0.00461
   D19       -3.13752  -0.00001  -0.00018  -0.00077  -0.00095  -3.13847
   D20        3.13712   0.00006  -0.00307   0.00189  -0.00114   3.13598
   D21        0.01728  -0.00002  -0.00083  -0.00125  -0.00207   0.01521
   D22       -0.00584   0.00006  -0.00254   0.00375   0.00124  -0.00460
   D23       -3.12568  -0.00002  -0.00030   0.00061   0.00031  -3.12537
   D24       -0.00402   0.00006  -0.00370   0.00467   0.00102  -0.00301
   D25        3.09394   0.00002  -0.00750  -0.00525  -0.01275   3.08119
   D26        3.13934   0.00000  -0.00002   0.00064   0.00063   3.13997
   D27       -0.04588  -0.00004  -0.00382  -0.00928  -0.01313  -0.05902
   D28        0.00356  -0.00002   0.00031  -0.00096  -0.00065   0.00290
   D29       -3.13068  -0.00008   0.00267  -0.00215   0.00047  -3.13021
   D30        3.12314   0.00006  -0.00196   0.00224   0.00030   3.12344
   D31       -0.01110   0.00000   0.00040   0.00104   0.00143  -0.00968
   D32        0.00026  -0.00002   0.00204  -0.00223  -0.00022   0.00004
   D33       -3.10044  -0.00005   0.00589   0.00711   0.01287  -3.08758
   D34        3.13436   0.00003  -0.00037  -0.00103  -0.00137   3.13299
   D35        0.03366   0.00001   0.00349   0.00832   0.01171   0.04537
   D36       -2.89589   0.00044   0.00979   0.03034   0.04016  -2.85573
   D37        1.35333  -0.00020   0.01209   0.03645   0.04854   1.40187
   D38       -0.58997   0.00052   0.01560   0.04523   0.06073  -0.52925
   D39        0.19516   0.00043   0.00522   0.01881   0.02410   0.21926
   D40       -1.83880  -0.00021   0.00753   0.02492   0.03247  -1.80633
   D41        2.50108   0.00051   0.01103   0.03370   0.04466   2.54574
   D42       -1.05474   0.00001  -0.00051   0.00067   0.00018  -1.05456
   D43        3.10981   0.00001  -0.00159   0.00049  -0.00109   3.10872
   D44        1.08292  -0.00001  -0.00104   0.00019  -0.00082   1.08209
   D45        1.06219   0.00002  -0.00026   0.00094   0.00067   1.06286
   D46       -1.05645   0.00002  -0.00134   0.00076  -0.00060  -1.05705
   D47       -3.08334   0.00000  -0.00079   0.00046  -0.00034  -3.08367
   D48       -3.14042   0.00000  -0.00033   0.00045   0.00012  -3.14030
   D49        1.02413   0.00000  -0.00141   0.00027  -0.00115   1.02298
   D50       -1.00276  -0.00002  -0.00086  -0.00003  -0.00089  -1.00365
   D51       -1.21304   0.00004   0.00779   0.03119   0.03896  -1.17408
   D52        1.86218   0.00007   0.01061   0.03202   0.04262   1.90481
   D53        0.90608   0.00003   0.00868   0.03109   0.03977   0.94585
   D54       -2.30188   0.00007   0.01150   0.03192   0.04343  -2.25845
   D55        2.93488   0.00002   0.00803   0.03104   0.03905   2.97393
   D56       -0.27308   0.00005   0.01085   0.03187   0.04271  -0.23037
   D57        3.07962  -0.00002   0.00552   0.00576   0.01132   3.09095
   D58       -0.07019   0.00006   0.00262   0.00573   0.00839  -0.06181
   D59       -0.00516  -0.00003   0.00314   0.00512   0.00829   0.00312
   D60        3.12821   0.00005   0.00023   0.00509   0.00535   3.13356
   D61       -3.08727  -0.00006  -0.00364  -0.00698  -0.01064  -3.09791
   D62        0.07022  -0.00007  -0.00244  -0.00669  -0.00912   0.06110
   D63        0.00279  -0.00002  -0.00139  -0.00628  -0.00769  -0.00490
   D64       -3.12291  -0.00003  -0.00019  -0.00599  -0.00618  -3.12909
   D65        0.00572   0.00008  -0.00378  -0.00216  -0.00597  -0.00026
   D66       -3.05149   0.00004  -0.00584  -0.00915  -0.01490  -3.06639
   D67       -3.12820   0.00000  -0.00107  -0.00214  -0.00323  -3.13143
   D68        0.09778  -0.00004  -0.00312  -0.00912  -0.01216   0.08562
   D69        0.00070   0.00007  -0.00095   0.00521   0.00428   0.00498
   D70       -3.13213   0.00001   0.00279   0.00237   0.00520  -3.12693
   D71        3.12633   0.00009  -0.00215   0.00492   0.00276   3.12908
   D72       -0.00651   0.00003   0.00159   0.00207   0.00369  -0.00282
   D73       -0.00386  -0.00009   0.00285  -0.00187   0.00099  -0.00287
   D74        3.04474  -0.00010   0.00496   0.00630   0.01140   3.05615
   D75        3.12872  -0.00003  -0.00099   0.00106   0.00004   3.12876
   D76       -0.10586  -0.00003   0.00112   0.00924   0.01045  -0.09541
   D77        1.01930  -0.00065  -0.01044  -0.03569  -0.04594   0.97336
   D78        3.01772  -0.00014  -0.01574  -0.04469  -0.06061   2.95711
   D79       -1.37854  -0.00021  -0.01433  -0.04229  -0.05657  -1.43511
   D80       -2.01615  -0.00067  -0.01293  -0.04478  -0.05754  -2.07370
   D81       -0.01773  -0.00016  -0.01823  -0.05378  -0.07221  -0.08994
   D82        1.86919  -0.00023  -0.01682  -0.05138  -0.06817   1.80102
   D83       -2.57011   0.00077   0.01317   0.02280   0.03582  -2.53429
   D84        1.74427  -0.00018   0.01525   0.02337   0.03868   1.78295
   D85       -0.32929  -0.00022   0.01189   0.01520   0.02709  -0.30220
   D86        0.41028   0.00057  -0.00776  -0.00628  -0.01414   0.39613
   D87       -1.55853  -0.00038  -0.00568  -0.00571  -0.01128  -1.56981
   D88        2.65110  -0.00042  -0.00904  -0.01388  -0.02287   2.62823
   D89        3.09871   0.00003  -0.00553   0.01011   0.00458   3.10329
   D90        1.04901   0.00000  -0.00565   0.00980   0.00414   1.05315
   D91       -1.06997   0.00008  -0.00677   0.01276   0.00600  -1.06398
   D92       -1.07824   0.00003  -0.00584   0.00972   0.00390  -1.07435
   D93       -3.12795  -0.00001  -0.00596   0.00941   0.00347  -3.12448
   D94        1.03625   0.00008  -0.00707   0.01236   0.00532   1.04158
   D95        1.01583  -0.00001  -0.00576   0.00921   0.00343   1.01926
   D96       -1.03387  -0.00004  -0.00588   0.00891   0.00299  -1.03088
   D97        3.13033   0.00004  -0.00700   0.01186   0.00485   3.13518
   D98        0.99115  -0.00001   0.00360   0.00613   0.00971   1.00086
   D99       -1.05964   0.00003   0.00343   0.00641   0.00982  -1.04981
   D100       3.12408   0.00004   0.00431   0.00663   0.01089   3.13497
   D101       3.11249   0.00001   0.00274   0.00826   0.01100   3.12350
   D102       1.06171   0.00005   0.00257   0.00854   0.01112   1.07282
   D103      -1.03776   0.00005   0.00345   0.00876   0.01218  -1.02558
   D104      -1.12853   0.00002   0.00299   0.00853   0.01153  -1.11700
   D105       3.10387   0.00006   0.00282   0.00882   0.01164   3.11551
   D106       1.00440   0.00007   0.00370   0.00903   0.01271   1.01711
   D107       1.48446  -0.00005   0.00263   0.00597   0.00845   1.49291
   D108      -1.61419  -0.00014   0.00316   0.00167   0.00505  -1.60914
   D109      -2.67591  -0.00004   0.00369   0.00669   0.01021  -2.66570
   D110       0.50863  -0.00013   0.00423   0.00239   0.00681   0.51543
   D111      -0.62266   0.00001   0.00238   0.00604   0.00824  -0.61443
   D112       2.56187  -0.00008   0.00291   0.00175   0.00483   2.56671
   D113      -0.62506  -0.00033  -0.01743  -0.02714  -0.04511  -0.67018
   D114       1.47306   0.00005  -0.01237  -0.01834  -0.03088   1.44218
   D115      -2.71933   0.00025  -0.01159  -0.02027  -0.03224  -2.75158
   D116       2.54404  -0.00012  -0.02404  -0.01249  -0.03645   2.50760
   D117      -1.64102   0.00026  -0.01897  -0.00369  -0.02222  -1.66323
   D118       0.44977   0.00046  -0.01820  -0.00562  -0.02358   0.42620
   D119       3.09447   0.00011   0.00496   0.00410   0.00888   3.10335
   D120      -0.04542  -0.00004  -0.00093   0.00006  -0.00105  -0.04648
   D121      -0.00546   0.00002   0.00548  -0.00009   0.00556   0.00010
   D122       3.13783  -0.00013  -0.00041  -0.00414  -0.00437   3.13347
         Item               Value     Threshold  Converged?
 Maximum Force            0.001036     0.000450     NO 
 RMS     Force            0.000212     0.000300     YES
 Maximum Displacement     0.280752     0.001800     NO 
 RMS     Displacement     0.048348     0.001200     NO 
 Predicted change in Energy=-1.072482D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062061    3.307731    1.827586
      2          6           0       -4.080828    2.477411    0.520554
      3          6           0       -2.726783    1.947421    0.130578
      4          6           0       -2.317996    0.762787   -0.462228
      5          7           0       -1.541859    2.667850    0.340116
      6          6           0       -0.479412    1.940974   -0.102571
      7          7           0       -0.915021    0.764604   -0.602365
      8          6           0        4.112025    2.286956    2.563082
      9          6           0        4.626499    0.953153    1.955472
     10          6           0        3.811172    0.508247    0.770279
     11          6           0        2.499298    0.071208    0.671907
     12          7           0        4.276057    0.531337   -0.551617
     13          6           0        3.283810    0.119437   -1.394903
     14          7           0        2.178004   -0.168976   -0.677976
     15          1           0       -3.649443    2.735608    2.666920
     16          1           0       -5.082749    3.600640    2.092985
     17          1           0       -3.490216    4.240107    1.720970
     18          1           0       -4.763222    1.627492    0.631959
     19          1           0       -4.486261    3.091636   -0.296087
     20          1           0       -2.929595   -0.064513   -0.784678
     21          1           0       -1.491755    3.582678    0.774356
     22          1           0        0.546901    2.266066   -0.047189
     23          1           0        4.153091    3.103170    1.831836
     24          1           0        3.079499    2.187489    2.918928
     25          1           0        4.734641    2.570120    3.418450
     26          1           0        4.601372    0.172248    2.724836
     27          1           0        5.678478    1.063238    1.662208
     28          1           0        1.792375   -0.088813    1.470385
     29          1           0        5.213431    0.798348   -0.834309
     30          1           0        3.393570    0.036130   -2.464198
     31          8           0        0.204628   -0.606270   -3.364170
     32          1           0        0.249327   -1.396407   -3.937397
     33          1           0       -0.057130    0.186105   -3.872384
     34          6           0       -2.877935   -3.551926    2.497945
     35          1           0       -2.647881   -4.511871    2.976149
     36          1           0       -2.403500   -2.757627    3.088552
     37          1           0       -3.962871   -3.407864    2.551284
     38          6           0       -2.402391   -3.528321    1.031260
     39          1           0       -2.678420   -2.572834    0.562511
     40          1           0       -2.908672   -4.322756    0.466705
     41          6           0       -0.854820   -3.723134    0.934524
     42          1           0       -0.578128   -4.667302    1.418531
     43          1           0       -0.351603   -2.914207    1.476237
     44          6           0       -0.375900   -3.711235   -0.499776
     45          8           0       -0.098917   -2.614203   -1.122390
     46          7           0       -0.280099   -4.878928   -1.156353
     47          1           0        0.006073   -4.905901   -2.130237
     48          1           0       -0.483063   -5.760185   -0.697317
     49         30           0        0.304727   -0.705787   -1.304036
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548585   0.000000
     3  C    2.552106   1.505460   0.000000
     4  C    3.842102   2.648277   1.386320   0.000000
     5  N    2.995569   2.552487   1.402486   2.208032   0.000000
     6  C    4.292890   3.694082   2.259441   2.213112   1.361291
     7  N    4.719748   3.770542   2.284457   1.409958   2.214394
     8  C    8.270346   8.445770   7.266475   7.267790   6.087123
     9  C    9.002859   8.955439   7.641306   7.355781   6.602893
    10  C    8.422755   8.137790   6.724975   6.257041   5.788252
    11  C    7.406895   7.007907   5.578989   4.997085   4.814933
    12  N    9.104569   8.647211   7.177077   6.598719   6.261630
    13  C    8.632003   7.966612   6.464971   5.715244   5.726411
    14  N    7.569924   6.900204   5.402761   4.596602   4.787637
    15  H    1.096385   2.204461   2.811685   3.931455   3.140146
    16  H    1.094549   2.176702   3.483498   4.714487   4.059625
    17  H    1.098953   2.212898   2.892850   4.269918   2.859169
    18  H    2.178154   1.095644   2.121515   2.814976   3.397749
    19  H    2.176380   1.099342   2.141737   3.186301   3.042015
    20  H    4.413437   3.080640   2.219618   1.078171   3.264472
    21  H    2.791301   2.826540   2.147978   3.188040   1.013896
    22  H    5.083540   4.667212   3.293955   3.261861   2.162025
    23  H    8.217700   8.361128   7.180717   7.253626   5.903151
    24  H    7.310804   7.556887   6.445575   6.526480   5.313941
    25  H    8.969776   9.280026   8.177450   8.250200   6.991433
    26  H    9.256964   9.249499   7.973911   7.640927   7.046574
    27  H    9.997159   9.927099   8.589300   8.279317   7.513719
    28  H    6.777796   6.479366   5.134599   4.621186   4.471444
    29  H    9.970830   9.541392   8.080741   7.540696   7.106916
    30  H    9.203761   8.410423   6.916980   6.095728   6.256883
    31  O    7.776784   6.554792   5.227597   4.081571   5.243264
    32  H    8.599535   7.323252   6.048705   4.830121   6.166331
    33  H    7.633720   6.382642   5.123767   4.131978   5.109661
    34  C    6.993314   6.458323   5.989165   5.262405   6.717659
    35  H    8.029028   7.545419   7.058750   6.305020   7.727894
    36  H    6.413223   6.067426   5.567010   5.000866   6.142648
    37  H    6.755205   6.226896   6.005565   5.401963   6.903974
    38  C    7.079566   6.256739   5.558795   4.544363   6.293705
    39  H    6.172189   5.241515   4.541102   3.508042   5.367121
    40  H    7.836238   6.900660   6.281813   5.203322   7.124097
    41  C    7.779268   7.001803   6.025426   4.920903   6.455231
    42  H    8.712420   8.007633   7.073196   6.004187   7.476376
    43  H    7.252824   6.624952   5.575634   4.598329   5.819522
    44  C    8.262583   7.284703   6.159901   4.877501   6.538929
    45  O    7.712210   6.669289   5.411471   4.094410   5.667547
    46  N    9.498869   8.448271   7.364882   6.038525   7.796493
    47  H    9.983879   8.845493   7.716723   6.349613   8.115445
    48  H   10.070326   9.071114   8.070123   6.780222   8.557399
    49  Zn   6.707028   5.717951   4.276410   3.121542   4.182648
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350331   0.000000
     8  C    5.320406   6.132602   0.000000
     9  C    5.593001   6.106269   1.553353   0.000000
    10  C    4.606917   4.928161   2.543318   1.505782   0.000000
    11  C    3.601188   3.709735   3.329711   2.636351   1.386252
    12  N    4.980281   5.196563   3.579170   2.566365   1.401449
    13  C    4.376067   4.321405   4.587998   3.704444   2.262144
    14  N    3.441634   3.231732   4.502944   3.766875   2.285456
    15  H    4.283762   4.695759   7.775118   8.495559   8.013686
    16  H    5.363364   5.716465   9.300034  10.064671   9.508643
    17  H    4.204314   4.910054   7.894177   8.760144   8.254747
    18  H    4.357618   4.132407   9.106819   9.506486   8.648241
    19  H    4.173285   4.273481   9.096861   9.627306   8.755480
    20  H    3.238926   2.186135   8.143791   8.101766   6.941461
    21  H    2.118734   3.188969   6.023354   6.763318   6.129697
    22  H    1.077994   2.167907   4.418605   4.730487   3.796531
    23  H    5.152933   6.089333   1.096636   2.204988   2.824435
    24  H    4.675049   5.511833   1.096645   2.201145   2.823454
    25  H    6.322956   7.165579   1.095210   2.183250   3.480937
    26  H    6.077582   6.469292   2.176607   1.096525   2.134855
    27  H    6.465638   6.977944   2.182392   1.097626   2.142518
    28  H    3.428592   3.514912   3.495575   3.058310   2.218597
    29  H    5.852307   6.132932   3.869279   2.855053   2.150626
    30  H    4.919929   4.749848   5.554813   4.679158   3.295319
    31  O    4.194567   3.280317   7.666214   7.091074   5.598480
    32  H    5.135665   4.141028   8.410936   7.707527   6.202956
    33  H    4.179638   3.429819   7.950514   7.515893   6.051600
    34  C    6.533571   5.665457   9.108038   8.769638   8.013364
    35  H    7.471277   6.606797   9.596406   9.155592   8.472710
    36  H    5.996852   5.314561   8.256877   8.029611   7.393408
    37  H    6.912850   6.053461   9.881046   9.651463   8.885024
    38  C    5.907335   4.828065   8.865752   8.387077   7.414200
    39  H    5.064822   3.950317   8.586617   8.230113   7.186865
    40  H    6.742380   5.567656   9.867790   9.318285   8.281730
    41  C    5.770495   4.743991   7.965107   7.277008   6.301034
    42  H    6.781799   5.805439   8.465769   7.678929   6.817073
    43  H    5.107029   4.262825   6.939547   6.321996   5.435096
    44  C    5.667093   4.509358   8.093261   7.266963   6.078539
    45  O    4.683422   3.514654   7.438824   6.672991   5.349830
    46  N    6.903712   5.706092   9.191020   8.232334   7.033638
    47  H    7.157292   5.944530   9.519627   8.507048   7.225287
    48  H    7.724091   6.539762   9.823519   8.843857   7.738703
    49  Zn   3.010604   2.035234   6.197309   5.661641   4.251096
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205811   0.000000
    13  C    2.211220   1.365777   0.000000
    14  N    1.408227   2.215452   1.349064   0.000000
    15  H    6.991861   8.833535   8.450607   7.320115   0.000000
    16  H    8.483147  10.198127   9.709967   8.637521   1.769759
    17  H    7.372552   8.901382   8.519156   7.571240   1.784290
    18  H    7.427504   9.182100   8.434283   7.288611   2.570893
    19  H    7.671898   9.132285   8.391387   7.428988   3.099424
    20  H    5.622538   7.234001   6.246008   5.109782   4.502487
    21  H    5.316899   6.658569   6.285360   5.445302   2.992481
    22  H    3.024294   4.143710   3.730285   2.997970   5.019578
    23  H    3.643248   3.508602   4.479973   4.572424   7.855699
    24  H    3.140761   4.027316   4.788290   4.393557   6.755932
    25  H    4.334145   4.486464   5.592774   5.551553   8.419326
    26  H    2.939973   3.312087   4.325623   4.191453   8.640030
    27  H    3.474479   2.674084   3.996389   4.387269   9.529763
    28  H    1.078385   3.262170   3.236916   2.184168   6.246794
    29  H    3.188093   1.014830   2.120995   3.189666   9.724306
    30  H    3.261305   2.163788   1.078137   2.170313   9.122477
    31  O    4.691952   5.077513   3.726396   3.361708   7.899118
    32  H    5.334974   5.603058   4.239121   3.981232   8.711542
    33  H    5.215277   5.470209   4.159837   3.914863   7.884616
    34  C    6.736183   8.783648   8.160900   6.862460   6.336945
    35  H    7.266884   9.263908   8.702878   7.450002   7.322889
    36  H    6.154666   8.287617   7.792584   6.471323   5.648521
    37  H    7.575990   9.644959   8.973775   7.656949   6.152549
    38  C    6.091986   7.974208   7.178112   5.931838   6.592976
    39  H    5.814782   7.696876   6.828469   5.558974   5.792321
    40  H    6.971023   8.730380   7.845094   6.666217   7.430356
    41  C    5.071105   6.828985   6.108997   4.942693   7.247514
    42  H    5.699252   7.380409   6.763346   5.676842   8.111383
    43  H    4.205625   6.115489   5.537389   4.309970   6.649352
    44  C    4.893514   6.296254   5.372968   4.370558   7.893404
    45  O    4.145076   5.418542   4.357740   3.370609   7.455574
    46  N    5.964179   7.098960   6.143453   5.334300   9.162481
    47  H    6.232159   7.091429   6.044692   5.409696   9.734895
    48  H    6.691367   7.890101   7.017544   6.192194   9.670706
    49  Zn   3.053557   4.227064   3.092602   2.046774   6.576257
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.755983   0.000000
    18  H    2.475886   3.103586   0.000000
    19  H    2.514469   2.525789   1.755476   0.000000
    20  H    5.133261   5.012217   2.869134   3.552915   0.000000
    21  H    3.825486   2.306976   3.813860   3.217768   4.219001
    22  H    6.168824   4.829237   5.391329   5.106489   4.249884
    23  H    9.252915   7.728199   9.116906   8.897561   8.188089
    24  H    8.324751   6.986380   8.188535   8.270099   7.409280
    25  H    9.959919   8.562626   9.942962   9.954637   9.129517
    26  H   10.292488   9.112026   9.705333  10.011687   8.311932
    27  H   11.064718   9.703654  10.507564  10.548518   9.019867
    28  H    7.827326   6.834332   6.828214   7.256511   5.232867
    29  H   11.064955   9.701991  10.117857   9.981627   8.188765
    30  H   10.262634   9.087110   8.868590   8.725168   6.543190
    31  O    8.685333   7.937121   6.755611   6.715064   4.095197
    32  H    9.474546   8.818820   7.426212   7.471778   4.671095
    33  H    8.514783   7.714053   6.671882   6.391339   4.224665
    34  C    7.495626   7.854576   5.819157   7.384460   4.789607
    35  H    8.515950   8.881561   6.903743   8.479416   5.831139
    36  H    6.971162   7.212455   5.552693   7.071602   4.746740
    37  H    7.112193   7.707417   5.447860   7.115122   4.834697
    38  C    7.689842   7.874486   5.684661   7.065989   3.946332
    39  H    6.799627   6.958246   4.689771   6.007637   2.858265
    40  H    8.375655   8.673752   6.234750   7.618651   4.438359
    41  C    8.535519   8.424785   6.632974   7.819390   4.543771
    42  H    9.439564   9.376228   7.599878   8.855199   5.618647
    43  H    8.075107   7.816328   6.387661   7.503778   4.458535
    44  C    9.074159   8.823520   7.002244   7.950824   4.461065
    45  O    8.590780   8.158871   6.544117   7.244872   3.824619
    46  N   10.272620  10.086656   8.101232   9.053273   5.507864
    47  H   10.774645  10.521658   8.547581   9.354452   5.819598
    48  H   10.796664  10.718998   8.640863   9.723236   6.199503
    49  Zn   7.688301   6.929222   5.905623   6.195963   3.337934
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.562132   0.000000
    23  H    5.763028   4.151637   0.000000
    24  H    5.238522   3.901036   1.781247   0.000000
    25  H    6.839921   5.444288   1.771915   1.770712   0.000000
    26  H    7.249939   5.339189   3.096564   2.532778   2.499730
    27  H    7.651673   5.540931   2.552822   3.098060   2.499181
    28  H    4.974918   3.065892   3.986525   2.989401   4.418349
    29  H    7.436385   4.954822   3.680333   4.535434   4.631886
    30  H    6.850740   4.349491   5.332871   5.805604   6.544090
    31  O    6.128001   4.401117   7.506583   7.453006   8.752966
    32  H    7.072713   5.351259   8.292745   8.237923   9.484717
    33  H    5.931867   4.395817   7.666379   7.743766   9.044383
    34  C    7.469594   7.215002   9.704089   8.283064   9.812141
    35  H    8.467954   8.080077  10.273827   8.814056  10.239720
    36  H    6.810746   6.616285   8.883533   7.385542   8.913293
    37  H    7.624406   7.699584  10.429766   9.002118  10.589381
    38  C    7.173672   6.590622   9.359056   8.141553   9.686428
    39  H    6.272430   5.847168   8.972054   7.833710   9.463606
    40  H    8.037300   7.457724  10.338107   9.179046  10.707230
    41  C    7.335273   6.228892   8.513680   7.372393   8.775933
    42  H    8.325374   7.175348   9.106892   7.913127   9.198122
    43  H    6.633408   5.473880   7.525127   6.315150   7.727866
    44  C    7.487971   6.065024   8.507896   7.643446   8.995862
    45  O    6.628648   5.038865   7.713325   7.034972   8.417821
    46  N    8.763249   7.277713   9.607098   8.822078  10.077934
    47  H    9.095940   7.487904   9.850939   9.233428  10.442134
    48  H    9.511697   8.118140  10.317441   9.430514  10.656357
    49  Zn   5.092936   3.235773   6.257136   5.822700   7.256554
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755904   0.000000
    28  H    3.087437   4.057809   0.000000
    29  H    3.665260   2.553240   4.219277   0.000000
    30  H    5.329483   4.827316   4.249751   2.559181   0.000000
    31  O    7.550725   7.616743   5.114844   5.784571   3.375201
    32  H    8.110877   8.178087   5.773639   6.252074   3.756161
    33  H    8.076209   8.018621   5.660515   6.114210   3.729989
    34  C    8.358289   9.757582   5.904306   9.772360   8.765204
    35  H    8.634570  10.106262   6.445668  10.223416   9.315623
    36  H    7.601624   9.052725   5.229378   9.276391   8.499655
    37  H    9.284050  10.664747   6.731070  10.647018   9.546381
    38  C    8.100315   9.315629   5.442344   8.955510   7.649621
    39  H    8.075054   9.179765   5.194478   8.694670   7.268888
    40  H    9.039080  10.206728   6.405739   9.689525   8.204166
    41  C    6.938965   8.131596   4.528032   7.771501   6.613032
    42  H    7.207974   8.487849   5.156019   8.275915   7.278203
    43  H    5.968012   7.226100   3.546763   7.077520   6.185292
    44  C    7.088921   8.007825   4.658851   7.189497   5.666622
    45  O    6.682677   7.392959   4.083756   6.320564   4.584995
    46  N    8.025383   8.874585   5.842953   7.906582   6.274082
    47  H    8.395005   9.065839   6.273731   7.831632   6.000862
    48  H    8.529734   9.491630   6.483904   8.688104   7.193568
    49  Zn   5.955159   6.387899   3.207985   5.155428   3.381918
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977191   0.000000
    33  H    0.977066   1.613222   0.000000
    34  C    7.248689   7.472594   7.906385   0.000000
    35  H    7.974345   8.117700   8.699735   1.096858   0.000000
    36  H    7.284799   7.632455   7.913636   1.097641   1.774747
    37  H    7.759483   7.993219   8.332763   1.095758   1.768769
    38  C    5.886827   6.021978   6.583535   1.542033   2.193224
    39  H    5.253395   5.495894   5.843903   2.178150   3.096199
    40  H    6.179038   6.158944   6.876686   2.172800   2.530037
    41  C    5.414429   5.510755   6.246985   2.562537   2.829383
    42  H    6.322888   6.330040   7.198666   2.774583   2.595036
    43  H    5.391244   5.654403   6.189216   2.798737   3.174139
    44  C    4.264103   4.191250   5.163851   3.907927   4.229063
    45  O    3.024816   3.086837   3.925040   4.659302   5.186173
    46  N    4.833738   4.488034   5.751617   4.675851   4.776893
    47  H    4.477593   3.954940   5.382156   5.618792   5.768355
    48  H    5.843617   5.484257   6.754320   4.563061   4.442869
    49  Zn   2.064964   2.722979   2.742777   5.717072   6.443924
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772880   0.000000
    38  C    2.196911   2.181761   0.000000
    39  H    2.547668   2.510440   1.099488   0.000000
    40  H    3.094980   2.508751   1.098257   1.767603   0.000000
    41  C    2.823198   3.517569   1.562782   2.187945   2.190140
    42  H    3.125350   3.784944   2.185222   3.087199   2.540890
    43  H    2.614260   3.800090   2.186520   2.522996   3.088975
    44  C    4.230440   4.718831   2.546408   2.779570   2.779025
    45  O    4.802469   5.390355   3.283263   3.081305   3.652274
    46  N    5.198843   5.428943   3.333754   3.744931   3.138956
    47  H    6.136521   6.317696   4.206363   4.461009   3.947140
    48  H    5.199638   5.309980   3.413652   4.070132   3.050366
    49  Zn   5.553321   6.354298   4.555084   3.983595   5.152079
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096483   0.000000
    43  H    1.095921   1.768611   0.000000
    44  C    1.512191   2.152873   2.130838   0.000000
    45  O    2.456016   3.301687   2.628063   1.291451   0.000000
    46  N    2.457221   2.600700   3.285693   1.343048   2.272215
    47  H    3.396004   3.604439   4.135388   2.057070   2.505725
    48  H    2.636416   2.383327   3.583464   2.061238   3.197727
    49  Zn   3.931931   4.887269   3.610790   3.184777   1.959075
                   46         47         48         49
    46  N    0.000000
    47  H    1.015417   0.000000
    48  H    1.014161   1.738481   0.000000
    49  Zn   4.216507   4.291009   5.151277   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.137000   -4.851069    0.743598
      2          6           0        3.341099   -3.773163   -0.349370
      3          6           0        2.156751   -2.858535   -0.514243
      4          6           0        2.048010   -1.507118   -0.803606
      5          7           0        0.832790   -3.301316   -0.379929
      6          6           0       -0.020850   -2.258977   -0.574712
      7          7           0        0.687217   -1.139579   -0.837358
      8          6           0       -4.506315   -2.092009    2.281762
      9          6           0       -4.680202   -0.571089    2.018188
     10          6           0       -3.799665   -0.076077    0.901497
     11          6           0       -2.421988    0.043422    0.804435
     12          7           0       -4.277921    0.316427   -0.355989
     13          6           0       -3.228598    0.659528   -1.160071
     14          7           0       -2.073763    0.501742   -0.480782
     15          1           0        2.895357   -4.404319    1.715237
     16          1           0        4.056011   -5.433425    0.863258
     17          1           0        2.347922   -5.568763    0.479085
     18          1           0        4.216587   -3.160916   -0.106243
     19          1           0        3.565619   -4.263097   -1.307549
     20          1           0        2.841919   -0.799892   -0.982472
     21          1           0        0.562315   -4.251641   -0.152529
     22          1           0       -1.094793   -2.331664   -0.516122
     23          1           0       -4.763155   -2.684720    1.395569
     24          1           0       -3.475928   -2.327774    2.573905
     25          1           0       -5.165386   -2.405268    3.098449
     26          1           0       -4.446993   -0.016579    2.934975
     27          1           0       -5.731015   -0.354988    1.786077
     28          1           0       -1.684039   -0.158281    1.564475
     29          1           0       -5.256972    0.354535   -0.620350
     30          1           0       -3.332150    1.009236   -2.174645
     31          8           0       -0.099798    1.054813   -3.145112
     32          1           0        0.045288    1.942110   -3.527941
     33          1           0       -0.053759    0.360762   -3.831284
     34          6           0        3.722176    1.750934    2.974645
     35          1           0        3.748326    2.602306    3.665717
     36          1           0        3.073868    0.980497    3.411611
     37          1           0        4.737082    1.342085    2.915551
     38          6           0        3.231008    2.178654    1.576905
     39          1           0        3.250635    1.318274    0.892628
     40          1           0        3.910617    2.935603    1.162986
     41          6           0        1.780298    2.756496    1.638773
     42          1           0        1.757451    3.602865    2.335488
     43          1           0        1.099633    1.990368    2.027084
     44          6           0        1.289351    3.188658    0.275347
     45          8           0        0.735604    2.362879   -0.548850
     46          7           0        1.478218    4.463470   -0.102755
     47          1           0        1.191415    4.780597   -1.023758
     48          1           0        1.903435    5.140934    0.520748
     49         30           0       -0.136666    0.701215   -1.110982
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1975276      0.1696090      0.1229372
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1929.2351038636 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12414 LenP2D=   47739.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.83D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.001524    0.000982    0.002320 Ang=  -0.34 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08867272     A.U. after   11 cycles
            NFock= 11  Conv=0.44D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12414 LenP2D=   47739.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000120853   -0.000117285    0.000217477
      3        6           0.000240638    0.000146990   -0.000148272
      4        6          -0.000126276   -0.000142615    0.000498920
      5        7          -0.000105090   -0.000249432   -0.000306613
      6        6           0.000758034    0.000488900   -0.000044454
      7        7          -0.001525176   -0.001825554    0.000001208
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000045831    0.000155273   -0.000025742
     10        6          -0.000346799    0.000907362    0.000091880
     11        6           0.000018577   -0.000419056    0.000607476
     12        7          -0.000094488   -0.000933461   -0.000200663
     13        6           0.000620330   -0.000362986    0.000171109
     14        7          -0.000946369   -0.000116698   -0.001007373
     15        1          -0.000025558   -0.000056984    0.000040562
     16        1           0.000005688   -0.000059028    0.000025829
     17        1           0.000109398   -0.000055438   -0.000118796
     18        1          -0.000085771    0.000016609   -0.000149944
     19        1           0.000245153    0.000083681    0.000059786
     20        1           0.000088851   -0.000003980   -0.000062316
     21        1           0.000063248    0.000163431   -0.000033878
     22        1          -0.000131221    0.000064078   -0.000080659
     23        1          -0.000021237   -0.000019678    0.000005583
     24        1          -0.000088812   -0.000006138    0.000038813
     25        1          -0.000071120    0.000015401   -0.000022407
     26        1           0.000004055   -0.000035904   -0.000018931
     27        1          -0.000040220    0.000079976   -0.000028253
     28        1           0.000037898   -0.000079838   -0.000000617
     29        1           0.000018795    0.000054487   -0.000013384
     30        1          -0.000156642    0.000068385   -0.000018511
     31        8          -0.000614367   -0.000379821   -0.000365904
     32        1           0.000056782    0.000121349    0.000198548
     33        1           0.000158124    0.000088580   -0.000067882
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000053287   -0.000041726    0.000059895
     36        1           0.000029564    0.000112407    0.000010103
     37        1           0.000033386   -0.000071445   -0.000016076
     38        6           0.000042723    0.000072472    0.000146199
     39        1          -0.000001660   -0.000098087    0.000037347
     40        1           0.000001674    0.000037230   -0.000057596
     41        6          -0.000004811    0.000001952    0.000016916
     42        1          -0.000223600   -0.000156231   -0.000052615
     43        1          -0.000075091   -0.000000100    0.000036903
     44        6          -0.000084294    0.001078417   -0.000099771
     45        8          -0.000780944   -0.000655200   -0.000225926
     46        7           0.000497837   -0.000802114    0.000019365
     47        1          -0.000185511   -0.000118735    0.000068116
     48        1           0.000010434   -0.000056760   -0.000155235
     49       30           0.002814111    0.002955255    0.000822503
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002955255 RMS     0.000479342

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001045283 RMS     0.000212310
 Search for a local minimum.
 Step number  16 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16
 DE= -1.76D-04 DEPred=-1.07D-04 R= 1.64D+00
 TightC=F SS=  1.41D+00  RLast= 2.46D-01 DXNew= 5.0454D+00 7.3874D-01
 Trust test= 1.64D+00 RLast= 2.46D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00085   0.00171   0.00230   0.00232   0.00234
     Eigenvalues ---    0.00248   0.00501   0.00618   0.00839   0.00998
     Eigenvalues ---    0.01269   0.01454   0.01546   0.01872   0.01896
     Eigenvalues ---    0.01916   0.01952   0.02127   0.02152   0.02217
     Eigenvalues ---    0.02294   0.02308   0.02408   0.02572   0.02774
     Eigenvalues ---    0.03166   0.03473   0.03602   0.03893   0.03996
     Eigenvalues ---    0.04085   0.04434   0.04544   0.04633   0.04830
     Eigenvalues ---    0.05208   0.05327   0.05348   0.05353   0.05383
     Eigenvalues ---    0.05402   0.05480   0.05556   0.05572   0.05764
     Eigenvalues ---    0.07391   0.07921   0.08035   0.09143   0.09376
     Eigenvalues ---    0.09557   0.11006   0.11922   0.12376   0.12680
     Eigenvalues ---    0.12891   0.12920   0.13104   0.15222   0.15710
     Eigenvalues ---    0.15858   0.15970   0.15993   0.15996   0.15998
     Eigenvalues ---    0.15999   0.15999   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16002   0.16003   0.16005   0.16016
     Eigenvalues ---    0.16034   0.16051   0.16156   0.16355   0.18434
     Eigenvalues ---    0.20582   0.21993   0.22117   0.22272   0.22804
     Eigenvalues ---    0.23087   0.23601   0.24083   0.24739   0.24957
     Eigenvalues ---    0.25007   0.25848   0.27236   0.27424   0.27746
     Eigenvalues ---    0.28393   0.30369   0.31920   0.32123   0.33456
     Eigenvalues ---    0.33575   0.33858   0.33864   0.33904   0.33933
     Eigenvalues ---    0.33961   0.33966   0.33967   0.34046   0.34087
     Eigenvalues ---    0.34123   0.34167   0.34177   0.34184   0.34205
     Eigenvalues ---    0.34226   0.36184   0.36269   0.36340   0.36425
     Eigenvalues ---    0.39599   0.40345   0.42714   0.43136   0.44951
     Eigenvalues ---    0.45096   0.45139   0.45172   0.45380   0.45739
     Eigenvalues ---    0.50250   0.50761   0.51358   0.51800   0.53437
     Eigenvalues ---    0.53673   0.56906   0.704401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    16   15   14   13   12
 RFO step:  Lambda=-4.76030798D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.15224   -1.31797   -0.40059    0.50039    0.06592
 Iteration  1 RMS(Cart)=  0.05199290 RMS(Int)=  0.00094911
 Iteration  2 RMS(Cart)=  0.00157020 RMS(Int)=  0.00032837
 New curvilinear step failed, DQL= 9.75D-06 SP=-5.50D-04.
 ITry= 1 IFail=1 DXMaxC= 3.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04870152 RMS(Int)=  0.00084625
 Iteration  2 RMS(Cart)=  0.00137891 RMS(Int)=  0.00032800
 New curvilinear step failed, DQL= 7.46D-06 SP=-2.61D-03.
 ITry= 2 IFail=1 DXMaxC= 2.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04553289 RMS(Int)=  0.00075347
 Iteration  2 RMS(Cart)=  0.00120433 RMS(Int)=  0.00032760
 New curvilinear step failed, DQL= 5.61D-06 SP=-4.20D-03.
 ITry= 3 IFail=1 DXMaxC= 2.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04251449 RMS(Int)=  0.00067102
 Iteration  2 RMS(Cart)=  0.00104688 RMS(Int)=  0.00032714
 New curvilinear step failed, DQL= 4.15D-06 SP=-5.36D-03.
 ITry= 4 IFail=1 DXMaxC= 2.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03968061 RMS(Int)=  0.00059917
 Iteration  2 RMS(Cart)=  0.00090723 RMS(Int)=  0.00032663
 New curvilinear step failed, DQL= 3.03D-06 SP=-6.50D-03.
 ITry= 5 IFail=1 DXMaxC= 2.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03707358 RMS(Int)=  0.00053818
 Iteration  2 RMS(Cart)=  0.00078635 RMS(Int)=  0.00032604
 New curvilinear step failed, DQL= 2.19D-06 SP=-8.19D-03.
 ITry= 6 IFail=1 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03474451 RMS(Int)=  0.00048819
 Iteration  2 RMS(Cart)=  0.00068561 RMS(Int)=  0.00032536
 New curvilinear step failed, DQL= 1.59D-06 SP=-1.07D-02.
 ITry= 7 IFail=1 DXMaxC= 2.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03275275 RMS(Int)=  0.00044917
 Iteration  2 RMS(Cart)=  0.00060667 RMS(Int)=  0.00032460
 New curvilinear step failed, DQL= 1.21D-06 SP=-1.72D-02.
 ITry= 8 IFail=1 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03116303 RMS(Int)=  0.00042077
 Iteration  2 RMS(Cart)=  0.00055123 RMS(Int)=  0.00032373
 New curvilinear step failed, DQL= 1.02D-06 SP=-2.74D-02.
 ITry= 9 IFail=1 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03003926 RMS(Int)=  0.00040230
 Iteration  2 RMS(Cart)=  0.00052012 RMS(Int)=  0.00032276
 New curvilinear step failed, DQL= 9.70D-07 SP=-3.86D-02.
 ITry=10 IFail=1 DXMaxC= 1.75D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01039858 RMS(Int)=  0.01672428 XScale=  5.00207368
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01039765 RMS(Int)=  0.01255042 XScale=  2.50169463
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01039459 RMS(Int)=  0.00838245 XScale=  1.66809725
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01038913 RMS(Int)=  0.00422611 XScale=  1.25106027
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01038361 RMS(Int)=  0.00045230 XScale=  1.00027075
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00056099 RMS(Int)=  0.00032038 XScale=  0.99953072
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000668 RMS(Int)=  0.00032024 XScale=  0.99964904
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002210 RMS(Int)=  0.00002531 XScale=  5.04943107
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002208 RMS(Int)=  0.00001920 XScale=  2.52479026
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002204 RMS(Int)=  0.00001322 XScale=  1.68324216
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002199 RMS(Int)=  0.00000763 XScale=  1.26246442
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002188 RMS(Int)=  0.00000440 XScale=  1.00998496
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000032 RMS(Int)=  0.00000440 XScale=  1.00997890
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00026   0.00000   0.00000   0.00001  -7.67618
    Y1        6.25071  -0.00021   0.00000   0.00000  -0.00001   6.25069
    Z1        3.45364  -0.00014   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00030   0.00000   0.00000   0.00000   7.77061
    Y8        4.32172   0.00006   0.00000   0.00000   0.00001   4.32173
    Z8        4.84352  -0.00008   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851  -0.00006   0.00000   0.00000  -0.00001  -5.43852
   Y34       -6.71217   0.00000   0.00000   0.00000   0.00001  -6.71216
   Z34        4.72043   0.00007   0.00000   0.00000   0.00000   4.72043
    R1        2.92640   0.00009   0.00199  -0.00062   0.00154   2.92794
    R2        2.07187   0.00005   0.00017  -0.00019  -0.00003   2.07184
    R3        2.06840  -0.00001  -0.00032   0.00024  -0.00008   2.06832
    R4        2.07672   0.00002   0.00005  -0.00010  -0.00005   2.07667
    R5        2.84491   0.00018   0.00043  -0.00135  -0.00075   2.84416
    R6        2.07047   0.00003   0.00006   0.00003   0.00008   2.07055
    R7        2.07745  -0.00009  -0.00037   0.00011  -0.00027   2.07719
    R8        2.61976   0.00015   0.00157  -0.00073   0.00126   2.62103
    R9        2.65031  -0.00001  -0.00078   0.00015  -0.00072   2.64959
   R10        2.66443   0.00000  -0.00027  -0.00020  -0.00029   2.66414
   R11        2.03745  -0.00003   0.00010  -0.00012  -0.00001   2.03744
   R12        2.57247  -0.00014   0.00008   0.00032   0.00026   2.57272
   R13        1.91599   0.00014   0.00001   0.00023   0.00024   1.91623
   R14        2.55176   0.00042   0.00101   0.00021   0.00122   2.55298
   R15        2.03711  -0.00011   0.00001   0.00007   0.00008   2.03720
   R16        3.84604  -0.00043   0.00093   0.00092   0.00213   3.84816
   R17        2.93541  -0.00006  -0.00111  -0.00046  -0.00160   2.93381
   R18        2.07234  -0.00002  -0.00006  -0.00018  -0.00024   2.07210
   R19        2.07236   0.00010  -0.00003   0.00011   0.00008   2.07244
   R20        2.06965  -0.00005  -0.00010  -0.00002  -0.00012   2.06952
   R21        2.84552   0.00008  -0.00083   0.00121   0.00026   2.84578
   R22        2.07213   0.00001   0.00012   0.00034   0.00046   2.07259
   R23        2.07421  -0.00002   0.00025  -0.00019   0.00006   2.07427
   R24        2.61964   0.00002  -0.00006  -0.00013  -0.00033   2.61931
   R25        2.64836   0.00023   0.00039   0.00018   0.00062   2.64897
   R26        2.66116   0.00049   0.00098   0.00038   0.00120   2.66237
   R27        2.03785  -0.00001  -0.00004  -0.00008  -0.00013   2.03773
   R28        2.58094  -0.00029  -0.00054  -0.00026  -0.00075   2.58019
   R29        1.91775   0.00004   0.00010  -0.00009   0.00000   1.91775
   R30        2.54936  -0.00003  -0.00020   0.00000  -0.00023   2.54913
   R31        2.03738   0.00000   0.00002   0.00008   0.00009   2.03747
   R32        3.86784  -0.00105  -0.00726  -0.00418  -0.01156   3.85628
   R33        1.84662  -0.00021  -0.00059  -0.00009  -0.00067   1.84595
   R34        1.84639   0.00006  -0.00024   0.00015  -0.00009   1.84630
   R35        3.90222   0.00025  -0.00909   0.00355  -0.00555   3.89667
   R36        2.07276   0.00005  -0.00036   0.00019  -0.00018   2.07259
   R37        2.07424   0.00010   0.00010   0.00022   0.00032   2.07457
   R38        2.07068  -0.00004   0.00012  -0.00026  -0.00014   2.07054
   R39        2.91402  -0.00004   0.00000   0.00057   0.00055   2.91457
   R40        2.07773  -0.00010   0.00067  -0.00072  -0.00005   2.07768
   R41        2.07541   0.00000  -0.00060   0.00051  -0.00009   2.07532
   R42        2.95323  -0.00011  -0.00175  -0.00055  -0.00250   2.95073
   R43        2.07205   0.00005   0.00027  -0.00011   0.00015   2.07221
   R44        2.07099  -0.00002   0.00021   0.00064   0.00084   2.07183
   R45        2.85763   0.00016   0.00025   0.00026   0.00049   2.85812
   R46        2.44049   0.00001   0.00142   0.00029   0.00198   2.44247
   R47        2.53799   0.00091  -0.00006   0.00021   0.00016   2.53816
   R48        3.70212   0.00079   0.00303   0.00207   0.00535   3.70747
   R49        1.91886  -0.00011  -0.00022   0.00007  -0.00015   1.91871
   R50        1.91649  -0.00002  -0.00001   0.00008   0.00008   1.91656
    A1        1.95078   0.00000  -0.00050  -0.00055  -0.00106   1.94972
    A2        1.91435   0.00004   0.00070  -0.00092  -0.00022   1.91413
    A3        1.95987  -0.00020  -0.00031  -0.00011  -0.00042   1.95945
    A4        1.88070  -0.00003   0.00033   0.00066   0.00099   1.88169
    A5        1.89776   0.00008  -0.00015  -0.00085  -0.00100   1.89675
    A6        1.85638   0.00012  -0.00002   0.00193   0.00191   1.85829
    A7        1.97849   0.00028   0.00265  -0.00103   0.00184   1.98033
    A8        1.91522  -0.00005   0.00002   0.00069   0.00081   1.91603
    A9        1.90908  -0.00005  -0.00167   0.00024  -0.00163   1.90745
   A10        1.88960  -0.00001  -0.00182   0.00101  -0.00088   1.88872
   A11        1.91343  -0.00023   0.00068  -0.00153  -0.00091   1.91252
   A12        1.85381   0.00005  -0.00003   0.00074   0.00073   1.85454
   A13        2.31422   0.00002  -0.00186  -0.00095  -0.00241   2.31181
   A14        2.14166  -0.00009   0.00180   0.00070   0.00211   2.14377
   A15        1.82731   0.00008   0.00003   0.00025   0.00028   1.82759
   A16        1.91220  -0.00014   0.00025  -0.00030  -0.00023   1.91197
   A17        2.23484   0.00017  -0.00123   0.00055  -0.00060   2.23424
   A18        2.13615  -0.00002   0.00099  -0.00025   0.00083   2.13698
   A19        1.91402   0.00013  -0.00018   0.00013   0.00000   1.91402
   A20        2.17636   0.00000   0.00091   0.00038   0.00128   2.17765
   A21        2.19259  -0.00013  -0.00066  -0.00063  -0.00130   2.19129
   A22        1.91109  -0.00017   0.00073  -0.00084  -0.00002   1.91106
   A23        2.17162   0.00002  -0.00222   0.00032  -0.00198   2.16964
   A24        2.20045   0.00014   0.00149   0.00063   0.00203   2.20248
   A25        1.86015   0.00010  -0.00081   0.00070  -0.00012   1.86003
   A26        2.25194   0.00082   0.00916  -0.00455   0.00586   2.25780
   A27        2.16961  -0.00092  -0.00884   0.00340  -0.00593   2.16368
   A28        1.94535  -0.00001   0.00003  -0.00003   0.00001   1.94536
   A29        1.94001  -0.00001   0.00041   0.00007   0.00048   1.94049
   A30        1.91688   0.00008  -0.00080   0.00080  -0.00001   1.91688
   A31        1.89561   0.00000   0.00013  -0.00032  -0.00019   1.89543
   A32        1.88290  -0.00001   0.00042   0.00007   0.00048   1.88338
   A33        1.88102  -0.00004  -0.00018  -0.00062  -0.00080   1.88022
   A34        1.96303   0.00026   0.00047   0.00184   0.00213   1.96515
   A35        1.90653  -0.00007  -0.00060  -0.00042  -0.00101   1.90552
   A36        1.91327  -0.00008   0.00086  -0.00069   0.00028   1.91355
   A37        1.90650  -0.00009  -0.00046   0.00067   0.00027   1.90676
   A38        1.91589  -0.00008  -0.00081  -0.00086  -0.00161   1.91428
   A39        1.85548   0.00006   0.00052  -0.00068  -0.00018   1.85530
   A40        2.29350   0.00013   0.00256   0.00113   0.00344   2.29694
   A41        2.16269  -0.00008  -0.00294   0.00013  -0.00268   2.16002
   A42        1.82573  -0.00005   0.00044  -0.00064  -0.00016   1.82557
   A43        1.91528  -0.00017  -0.00080   0.00014  -0.00065   1.91462
   A44        2.23268   0.00008   0.00010   0.00054   0.00066   2.23334
   A45        2.13517   0.00009   0.00068  -0.00067   0.00001   2.13518
   A46        1.91392   0.00019  -0.00013   0.00097   0.00082   1.91474
   A47        2.18155  -0.00009   0.00044  -0.00084  -0.00041   2.18114
   A48        2.18758  -0.00009  -0.00031   0.00003  -0.00029   2.18729
   A49        1.90907  -0.00004   0.00012  -0.00071  -0.00070   1.90837
   A50        2.16726   0.00015   0.00078   0.00086   0.00168   2.16894
   A51        2.20681  -0.00011  -0.00092  -0.00015  -0.00102   2.20579
   A52        1.86077   0.00007   0.00029   0.00029   0.00070   1.86147
   A53        2.14928  -0.00032  -0.00624   0.00422  -0.00218   2.14710
   A54        2.27015   0.00026   0.00516  -0.00357   0.00206   2.27221
   A55        1.94214   0.00004   0.00221   0.00055   0.00239   1.94453
   A56        2.14605  -0.00013  -0.00442   0.00528   0.00049   2.14654
   A57        2.17852   0.00011  -0.00454  -0.00624  -0.01114   2.16738
   A58        1.88396   0.00001   0.00033   0.00008   0.00041   1.88438
   A59        1.87707  -0.00006   0.00069  -0.00076  -0.00007   1.87700
   A60        1.94270   0.00010   0.00063   0.00012   0.00075   1.94345
   A61        1.88245   0.00004   0.00040  -0.00021   0.00019   1.88264
   A62        1.94701  -0.00006  -0.00212   0.00135  -0.00078   1.94624
   A63        1.92797  -0.00003   0.00018  -0.00066  -0.00048   1.92749
   A64        1.91918  -0.00002   0.00118  -0.00120   0.00021   1.91940
   A65        1.91314   0.00007  -0.00094   0.00120   0.00029   1.91342
   A66        1.94159  -0.00006  -0.00087   0.00069  -0.00060   1.94099
   A67        1.86893  -0.00003   0.00126  -0.00107   0.00012   1.86904
   A68        1.90768   0.00005   0.00125  -0.00050   0.00087   1.90856
   A69        1.91188  -0.00002  -0.00180   0.00081  -0.00086   1.91102
   A70        1.90700  -0.00017   0.00058  -0.00142  -0.00113   1.90587
   A71        1.90932  -0.00013  -0.00144   0.00135  -0.00012   1.90920
   A72        1.95126   0.00020   0.00275   0.00115   0.00447   1.95573
   A73        1.87709   0.00011  -0.00060  -0.00020  -0.00072   1.87637
   A74        1.92361  -0.00002   0.00050  -0.00147  -0.00125   1.92236
   A75        1.89400   0.00001  -0.00195   0.00058  -0.00145   1.89255
   A76        2.13162   0.00012  -0.00155   0.00134   0.00101   2.13262
   A77        2.07081  -0.00042   0.00234  -0.00169   0.00007   2.07088
   A78        2.08009   0.00031  -0.00051   0.00025  -0.00091   2.07918
   A79        2.10839   0.00007   0.00098  -0.00007   0.00090   2.10929
   A80        2.11758   0.00012  -0.00009   0.00036   0.00026   2.11784
   A81        2.05718  -0.00019  -0.00093  -0.00021  -0.00115   2.05603
   A82        1.82717   0.00074   0.01336   0.00613   0.02023   1.84741
   A83        1.85468   0.00011  -0.00253  -0.01655  -0.01908   1.83560
   A84        2.15117  -0.00080  -0.01273   0.00016  -0.01165   2.13953
   A85        1.91441   0.00019   0.01321   0.00830   0.02280   1.93720
   A86        1.99951  -0.00004  -0.00272   0.00433   0.00109   2.00060
   A87        1.70062  -0.00019  -0.00900  -0.00417  -0.01438   1.68624
   A88        2.86158  -0.00018  -0.01414  -0.00750  -0.02103   2.84054
   A89        3.49527  -0.00003  -0.02597  -0.00897  -0.03687   3.45840
    D1       -0.98556  -0.00010   0.00068  -0.00695  -0.00634  -0.99190
    D2        1.12934   0.00004   0.00018  -0.00586  -0.00563   1.12371
    D3       -3.12667   0.00005  -0.00081  -0.00444  -0.00523  -3.13189
    D4       -3.07034  -0.00010   0.00012  -0.00682  -0.00676  -3.07710
    D5       -0.95544   0.00005  -0.00038  -0.00573  -0.00605  -0.96149
    D6        1.07174   0.00005  -0.00136  -0.00430  -0.00565   1.06609
    D7        1.15272  -0.00014  -0.00012  -0.00856  -0.00874   1.14398
    D8       -3.01557   0.00000  -0.00062  -0.00746  -0.00803  -3.02360
    D9       -0.98839   0.00001  -0.00160  -0.00604  -0.00763  -0.99602
   D10        2.51431  -0.00003  -0.02966  -0.03131  -0.06070   2.45361
   D11       -0.62595  -0.00010  -0.03073  -0.03877  -0.06928  -0.69523
   D12        0.38507  -0.00014  -0.03015  -0.03224  -0.06231   0.32275
   D13       -2.75520  -0.00022  -0.03122  -0.03969  -0.07089  -2.82609
   D14       -1.63017  -0.00008  -0.02947  -0.03285  -0.06221  -1.69238
   D15        1.51275  -0.00015  -0.03054  -0.04031  -0.07079   1.44196
   D16       -3.13583  -0.00010  -0.00292   0.00083  -0.00236  -3.13819
   D17        0.00428   0.00000  -0.00224   0.00139  -0.00096   0.00331
   D18        0.00461  -0.00004  -0.00198   0.00732   0.00509   0.00970
   D19       -3.13847   0.00007  -0.00129   0.00787   0.00649  -3.13198
   D20        3.13598   0.00006   0.00531  -0.00844  -0.00291   3.13307
   D21        0.01521  -0.00001   0.00040  -0.00219  -0.00176   0.01345
   D22       -0.00460   0.00001   0.00450  -0.01411  -0.00945  -0.01405
   D23       -3.12537  -0.00007  -0.00041  -0.00786  -0.00830  -3.13367
   D24       -0.00301   0.00006  -0.00121   0.00196   0.00100  -0.00200
   D25        3.08119   0.00013   0.00381  -0.00641  -0.00279   3.07841
   D26        3.13997  -0.00004  -0.00184   0.00144  -0.00030   3.13967
   D27       -0.05902   0.00003   0.00318  -0.00693  -0.00409  -0.06310
   D28        0.00290   0.00003  -0.00548   0.01602   0.01053   0.01344
   D29       -3.13021  -0.00011  -0.00331   0.00339  -0.00028  -3.13049
   D30        3.12344   0.00011  -0.00049   0.00971   0.00941   3.13285
   D31       -0.00968  -0.00003   0.00168  -0.00292  -0.00140  -0.01108
   D32        0.00004  -0.00005   0.00407  -0.01093  -0.00701  -0.00697
   D33       -3.08758  -0.00019  -0.00011  -0.00274  -0.00396  -3.09153
   D34        3.13299   0.00009   0.00183   0.00196   0.00402   3.13701
   D35        0.04537  -0.00005  -0.00234   0.01015   0.00708   0.05245
   D36       -2.85573   0.00038   0.01642   0.03863   0.05489  -2.80084
   D37        1.40187  -0.00022  -0.00544   0.03367   0.02848   1.43035
   D38       -0.52925   0.00039   0.01622   0.05251   0.06838  -0.46087
   D39        0.21926   0.00051   0.02192   0.02877   0.05078   0.27004
   D40       -1.80633  -0.00009   0.00006   0.02382   0.02436  -1.78197
   D41        2.54574   0.00052   0.02172   0.04265   0.06427   2.61000
   D42       -1.05456   0.00001   0.00150  -0.00272  -0.00125  -1.05581
   D43        3.10872   0.00001   0.00218  -0.00450  -0.00230   3.10642
   D44        1.08209   0.00003   0.00140  -0.00306  -0.00166   1.08043
   D45        1.06286  -0.00001   0.00197  -0.00310  -0.00116   1.06171
   D46       -1.05705  -0.00001   0.00265  -0.00488  -0.00220  -1.05925
   D47       -3.08367   0.00001   0.00187  -0.00344  -0.00157  -3.08524
   D48       -3.14030  -0.00001   0.00148  -0.00331  -0.00186   3.14103
   D49        1.02298  -0.00002   0.00216  -0.00509  -0.00290   1.02007
   D50       -1.00365   0.00000   0.00138  -0.00365  -0.00227  -1.00592
   D51       -1.17408  -0.00004   0.01399   0.03406   0.04821  -1.12587
   D52        1.90481   0.00015   0.01598   0.04940   0.06552   1.97032
   D53        0.94585  -0.00002   0.01324   0.03521   0.04853   0.99438
   D54       -2.25845   0.00017   0.01523   0.05056   0.06583  -2.19262
   D55        2.97393  -0.00005   0.01314   0.03430   0.04755   3.02148
   D56       -0.23037   0.00014   0.01513   0.04965   0.06486  -0.16551
   D57        3.09095  -0.00021   0.00511   0.00511   0.01026   3.10121
   D58       -0.06181   0.00003   0.00583   0.00623   0.01223  -0.04958
   D59        0.00312  -0.00037   0.00352  -0.00806  -0.00451  -0.00138
   D60        3.13356  -0.00013   0.00424  -0.00694  -0.00254   3.13102
   D61       -3.09791   0.00016  -0.00452  -0.00166  -0.00616  -3.10407
   D62        0.06110  -0.00006  -0.00556  -0.01154  -0.01704   0.04406
   D63       -0.00490   0.00031  -0.00288   0.01028   0.00735   0.00245
   D64       -3.12909   0.00009  -0.00391   0.00040  -0.00352  -3.13261
   D65       -0.00026   0.00029  -0.00291   0.00302   0.00010  -0.00016
   D66       -3.06639   0.00019   0.00039  -0.00873  -0.00781  -3.07421
   D67       -3.13143   0.00007  -0.00359   0.00196  -0.00174  -3.13317
   D68        0.08562  -0.00003  -0.00029  -0.00979  -0.00966   0.07596
   D69        0.00498  -0.00014   0.00119  -0.00887  -0.00764  -0.00266
   D70       -3.12693  -0.00020   0.00373  -0.00815  -0.00428  -3.13122
   D71        3.12908   0.00008   0.00223   0.00105   0.00328   3.13236
   D72       -0.00282   0.00002   0.00477   0.00176   0.00664   0.00381
   D73       -0.00287  -0.00009   0.00103   0.00358   0.00458   0.00171
   D74        3.05615  -0.00001  -0.00435   0.01691   0.01301   3.06916
   D75        3.12876  -0.00003  -0.00158   0.00285   0.00116   3.12992
   D76       -0.09541   0.00005  -0.00696   0.01619   0.00959  -0.08582
   D77        0.97336  -0.00052  -0.02370  -0.02705  -0.05026   0.92309
   D78        2.95711   0.00007  -0.01177  -0.03931  -0.05134   2.90577
   D79       -1.43511  -0.00007  -0.01728  -0.03713  -0.05461  -1.48972
   D80       -2.07370  -0.00063  -0.01845  -0.04207  -0.06005  -2.13375
   D81       -0.08994  -0.00005  -0.00652  -0.05434  -0.06113  -0.15107
   D82        1.80102  -0.00018  -0.01202  -0.05216  -0.06440   1.73662
   D83       -2.53429   0.00062   0.04194   0.02611   0.06686  -2.46744
   D84        1.78295  -0.00039   0.01860   0.02357   0.04269   1.82564
   D85       -0.30220  -0.00032   0.02204   0.01782   0.04058  -0.26162
   D86        0.39613   0.00074  -0.00210   0.02362   0.02032   0.41646
   D87       -1.56981  -0.00027  -0.02545   0.02108  -0.00385  -1.57365
   D88        2.62823  -0.00020  -0.02201   0.01533  -0.00596   2.62227
   D89        3.10329  -0.00002   0.01221  -0.00369   0.00854   3.11183
   D90        1.05315  -0.00001   0.01054  -0.00239   0.00810   1.06125
   D91       -1.06398   0.00000   0.01401  -0.00467   0.00938  -1.05459
   D92       -1.07435   0.00003   0.01161  -0.00257   0.00905  -1.06530
   D93       -3.12448   0.00003   0.00993  -0.00127   0.00861  -3.11587
   D94        1.04158   0.00004   0.01340  -0.00355   0.00990   1.05147
   D95        1.01926   0.00001   0.01083  -0.00239   0.00846   1.02772
   D96       -1.03088   0.00002   0.00916  -0.00108   0.00802  -1.02285
   D97        3.13518   0.00003   0.01263  -0.00336   0.00931  -3.13870
   D98        1.00086   0.00003   0.01540  -0.00370   0.01156   1.01242
   D99       -1.04981   0.00007   0.01660  -0.00342   0.01315  -1.03666
   D100       3.13497   0.00001   0.01826  -0.00578   0.01218  -3.13604
   D101       3.12350   0.00000   0.01715  -0.00509   0.01202   3.13552
   D102       1.07282   0.00004   0.01836  -0.00481   0.01361   1.08643
   D103      -1.02558  -0.00002   0.02002  -0.00717   0.01264  -1.01294
   D104      -1.11700  -0.00002   0.01835  -0.00620   0.01217  -1.10483
   D105       3.11551   0.00002   0.01956  -0.00592   0.01376   3.12927
   D106       1.01711  -0.00003   0.02122  -0.00828   0.01279   1.02990
   D107       1.49291  -0.00005  -0.03250  -0.01586  -0.04830   1.44461
   D108      -1.60914  -0.00003  -0.04116  -0.01283  -0.05353  -1.66268
   D109      -2.66570  -0.00016  -0.02954  -0.01791  -0.04756  -2.71326
   D110       0.51543  -0.00014  -0.03820  -0.01488  -0.05280   0.46263
   D111      -0.61443  -0.00003  -0.03114  -0.01865  -0.04999  -0.66442
   D112       2.56671  -0.00001  -0.03979  -0.01562  -0.05523   2.51148
   D113      -0.67018  -0.00026   0.00716  -0.02966  -0.02352  -0.69370
   D114       1.44218   0.00012   0.01535  -0.01638  -0.00149   1.44069
   D115      -2.75158   0.00020   0.01920  -0.00905   0.00938  -2.74220
   D116       2.50760  -0.00014   0.03990  -0.02873   0.01127   2.51887
   D117      -1.66323   0.00024   0.04809  -0.01544   0.03330  -1.62993
   D118       0.42620   0.00033   0.05195  -0.00812   0.04417   0.47037
   D119       3.10335  -0.00013   0.01313  -0.00690   0.00605   3.10940
   D120      -0.04648   0.00001   0.00358   0.00460   0.00800  -0.03847
   D121       0.00010  -0.00011   0.00475  -0.00399   0.00093   0.00104
   D122       3.13347   0.00004  -0.00480   0.00751   0.00289   3.13635
         Item               Value     Threshold  Converged?
 Maximum Force            0.001041     0.000450     NO 
 RMS     Force            0.000214     0.000300     YES
 Maximum Displacement     0.317264     0.001800     NO 
 RMS     Displacement     0.051919     0.001200     NO 
 Predicted change in Energy=-1.819477D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062058    3.307724    1.827586
      2          6           0       -4.080489    2.502583    0.503939
      3          6           0       -2.728879    1.974119    0.105075
      4          6           0       -2.321418    0.772357   -0.454816
      5          7           0       -1.548351    2.715633    0.254761
      6          6           0       -0.487576    1.980680   -0.178925
      7          7           0       -0.922285    0.782836   -0.627632
      8          6           0        4.112027    2.286960    2.563082
      9          6           0        4.619825    0.943011    1.974685
     10          6           0        3.806182    0.484382    0.793394
     11          6           0        2.479469    0.098325    0.683820
     12          7           0        4.303262    0.416036   -0.515504
     13          6           0        3.313007    0.010303   -1.363463
     14          7           0        2.179809   -0.195244   -0.661140
     15          1           0       -3.659591    2.714834    2.657363
     16          1           0       -5.081617    3.605094    2.092185
     17          1           0       -3.479029    4.235358    1.742660
     18          1           0       -4.766743    1.653398    0.595993
     19          1           0       -4.480545    3.135719   -0.300632
     20          1           0       -2.932340   -0.071002   -0.734029
     21          1           0       -1.497781    3.649429    0.646819
     22          1           0        0.535255    2.320776   -0.161096
     23          1           0        4.160454    3.093311    1.821609
     24          1           0        3.077792    2.198945    2.917107
     25          1           0        4.733290    2.576951    3.417061
     26          1           0        4.589250    0.173400    2.755493
     27          1           0        5.672932    1.043022    1.681740
     28          1           0        1.747357    0.009512    1.470519
     29          1           0        5.257205    0.630459   -0.787343
     30          1           0        3.442133   -0.130240   -2.424619
     31          8           0        0.180345   -0.608833   -3.356018
     32          1           0        0.167932   -1.404976   -3.921887
     33          1           0       -0.078298    0.189023   -3.857114
     34          6           0       -2.877941   -3.551923    2.497945
     35          1           0       -2.658527   -4.520063    2.964266
     36          1           0       -2.389215   -2.770350    3.094169
     37          1           0       -3.960427   -3.393729    2.558906
     38          6           0       -2.410565   -3.517612    1.028541
     39          1           0       -2.668431   -2.549858    0.574925
     40          1           0       -2.936798   -4.292918    0.455790
     41          6           0       -0.869625   -3.745556    0.920390
     42          1           0       -0.614464   -4.708373    1.379008
     43          1           0       -0.345664   -2.963403    1.482281
     44          6           0       -0.389192   -3.707921   -0.513235
     45          8           0       -0.135300   -2.598280   -1.125440
     46          7           0       -0.260795   -4.866736   -1.180072
     47          1           0        0.032286   -4.878435   -2.152118
     48          1           0       -0.446948   -5.757029   -0.731374
     49         30           0        0.307138   -0.694872   -1.299690
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549398   0.000000
     3  C    2.554000   1.505063   0.000000
     4  C    3.829788   2.647116   1.386988   0.000000
     5  N    3.023751   2.553273   1.402104   2.208497   0.000000
     6  C    4.308602   3.694280   2.259234   2.213399   1.361427
     7  N    4.718191   3.769912   2.284688   1.409805   2.215012
     8  C    8.270343   8.450082   7.275828   7.265738   6.127968
     9  C    8.999366   8.960514   7.652586   7.356116   6.644300
    10  C    8.423183   8.145949   6.737961   6.260067   5.825773
    11  C    7.375636   6.988981   5.566008   4.979892   4.822627
    12  N    9.155900   8.699438   7.229367   6.634533   6.334259
    13  C    8.686044   8.022619   6.520549   5.757873   5.793985
    14  N    7.577957   6.915707   5.421110   4.608672   4.817806
    15  H    1.096370   2.204414   2.815859   3.905072   3.198411
    16  H    1.094506   2.177226   3.484833   4.704287   4.080593
    17  H    1.098927   2.213299   2.890953   4.261613   2.872442
    18  H    2.179495   1.095689   2.120555   2.803578   3.406293
    19  H    2.175783   1.099200   2.140618   3.204853   3.013751
    20  H    4.387930   3.078011   2.219913   1.078165   3.264731
    21  H    2.843675   2.829496   2.148431   3.188969   1.014023
    22  H    5.105312   4.666949   3.293264   3.262584   2.161079
    23  H    8.225309   8.366501   7.187627   7.251455   5.931956
    24  H    7.307113   7.560196   6.455657   6.523534   5.362486
    25  H    8.967642   9.283022   8.186368   8.247236   7.034087
    26  H    9.248250   9.255213   7.988888   7.643440   7.098363
    27  H    9.996007   9.932107   8.599026   8.279358   7.548564
    28  H    6.689918   6.411978   5.075511   4.565499   4.434281
    29  H   10.042622   9.610660   8.147354   7.587242   7.193715
    30  H    9.285135   8.491057   6.993502   6.157380   6.339006
    31  O    7.759327   6.537192   5.207148   4.072281   5.203671
    32  H    8.553292   7.273654   6.002185   4.791474   6.113055
    33  H    7.610024   6.355224   5.090294   4.116734   5.045031
    34  C    6.993302   6.486850   6.023719   5.265730   6.788368
    35  H    8.033442   7.575800   7.096078   6.309792   7.805717
    36  H    6.430056   6.113389   5.617833   5.015044   6.234205
    37  H    6.742005   6.245302   6.029245   5.396771   6.960711
    38  C    7.067610   6.269498   5.577923   4.540058   6.339992
    39  H    6.150010   5.246533   4.548712   3.495411   5.392818
    40  H    7.804985   6.891239   6.280286   5.183137   7.147586
    41  C    7.795088   7.037210   6.069288   4.940692   6.530751
    42  H    8.737559   8.048413   7.123858   6.026193   7.566502
    43  H    7.297797   6.692015   5.652923   4.648854   5.933356
    44  C    8.257643   7.295935   6.175923   4.879529   6.572330
    45  O    7.682491   6.651179   5.398856   4.073087   5.669157
    46  N    9.503547   8.469522   7.385143   6.047440   7.823610
    47  H    9.980726   8.857143   7.725053   6.352338   8.121660
    48  H   10.088957   9.107679   8.104166   6.798750   8.600672
    49  Zn   6.700038   5.720844   4.279518   3.126640   4.182189
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350976   0.000000
     8  C    5.363652   6.147141   0.000000
     9  C    5.639178   6.124760   1.552504   0.000000
    10  C    4.649803   4.946391   2.544528   1.505922   0.000000
    11  C    3.618141   3.709500   3.314664   2.638361   1.386079
    12  N    5.051092   5.239604   3.607579   2.564947   1.401776
    13  C    4.441840   4.367602   4.608618   3.704180   2.262743
    14  N    3.475933   3.252806   4.504488   3.767874   2.285312
    15  H    4.318008   4.692191   7.783959   8.494359   8.011683
    16  H    5.376047   5.715119   9.299587  10.060739   9.508873
    17  H    4.210090   4.906641   7.879942   8.745560   8.248953
    18  H    4.361064   4.127347   9.116107   9.513837   8.654514
    19  H    4.158453   4.278341   9.096898   9.633367   8.769055
    20  H    3.239508   2.186478   8.127364   8.087060   6.931750
    21  H    2.118276   3.189479   6.082626   6.820046   6.178271
    22  H    1.078039   2.169640   4.496175   4.810769   3.870705
    23  H    5.181145   6.096827   1.096508   2.204143   2.826525
    24  H    4.727040   5.529118   1.096687   2.200771   2.824966
    25  H    6.367425   7.180801   1.095145   2.182449   3.481666
    26  H    6.136060   6.495688   2.175293   1.096767   2.135355
    27  H    6.503317   6.992694   2.181873   1.097658   2.141493
    28  H    3.406037   3.482420   3.460076   3.062135   2.218729
    29  H    5.932603   6.183431   3.909063   2.851796   2.150706
    30  H    4.994170   4.807392   5.582900   4.678963   3.296346
    31  O    4.152784   3.255247   7.673298   7.108699   5.617779
    32  H    5.089413   4.102099   8.440445   7.752545   6.248233
    33  H    4.111766   3.390352   7.948527   7.526668   6.066601
    34  C    6.594632   5.690690   9.108043   8.757552   7.992168
    35  H    7.540049   6.636039   9.609209   9.154171   8.458700
    36  H    6.074674   5.350591   8.253762   8.010551   7.366803
    37  H    6.959934   6.068610   9.870905   9.631684   8.858724
    38  C    5.948703   4.842700   8.865218   8.379661   7.397242
    39  H    5.084308   3.949940   8.562838   8.202325   7.153667
    40  H    6.764583   5.567347   9.870228   9.317968   8.270692
    41  C    5.843307   4.785967   7.994157   7.295770   6.306479
    42  H    6.869256   5.854463   8.525048   7.725979   6.844688
    43  H    5.217633   4.338033   6.971761   6.337082   5.440553
    44  C    5.699265   4.523735   8.103289   7.274005   6.073207
    45  O    4.689015   3.507008   7.450540   6.690495   5.359105
    46  N    6.923931   5.714930   9.181947   8.217427   7.004951
    47  H    7.156200   5.940140   9.498436   8.483233   7.188750
    48  H    7.757512   6.557938   9.815471   8.825275   7.705144
    49  Zn   3.007700   2.036361   6.187852   5.657160   4.244402
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205797   0.000000
    13  C    2.212217   1.365379   0.000000
    14  N    1.408864   2.214481   1.348942   0.000000
    15  H    6.959098   8.874604   8.491093   7.319809   0.000000
    16  H    8.452866  10.249200   9.763900   8.645905   1.770353
    17  H    7.330749   8.958269   8.580841   7.578320   1.783614
    18  H    7.411717   9.221252   8.474762   7.297427   2.569373
    19  H    7.657460   9.197723   8.463881   7.455574   3.098523
    20  H    5.597021   7.255267   6.277512   5.114178   4.448744
    21  H    5.332000   6.742250   6.358314   5.478771   3.096640
    22  H    3.071341   4.236923   3.807870   3.047122   5.069096
    23  H    3.618040   3.556725   4.513069   4.571826   7.873680
    24  H    3.123806   4.057507   4.813394   4.397996   6.762096
    25  H    4.323644   4.507721   5.608770   5.553112   8.428321
    26  H    2.957811   3.292429   4.315229   4.196986   8.632028
    27  H    3.476565   2.664018   3.988611   4.384553   9.531148
    28  H    1.078318   3.262238   3.237702   2.184699   6.161368
    29  H    3.187994   1.014830   2.120475   3.188743   9.783654
    30  H    3.262110   2.164412   1.078182   2.169688   9.184524
    31  O    4.701738   5.110511   3.763931   3.381018   7.870999
    32  H    5.368022   5.658664   4.294187   4.017906   8.655016
    33  H    5.212531   5.515067   4.213215   3.932042   7.851357
    34  C    6.731805   8.740437   8.119591   6.843094   6.317328
    35  H    7.275228   9.216310   8.655211   7.433513   7.310270
    36  H    6.143546   8.244516   7.753570   6.450542   5.647291
    37  H    7.561920   9.604939   8.937295   7.635541   6.116759
    38  C    6.091491   7.933041   7.136326   5.913094   6.561746
    39  H    5.790130   7.654415   6.788916   5.529692   5.747689
    40  H    6.976457   8.691152   7.803041   6.649671   7.380917
    41  C    5.103706   6.792599   6.067691   4.940142   7.248285
    42  H    5.758477   7.350699   6.723993   5.686695   8.124715
    43  H    4.241827   6.084757   5.507001   4.316825   6.678720
    44  C    4.914231   6.247091   5.315482   4.354370   7.874007
    45  O    4.169186   5.399903   4.330379   3.368959   7.413461
    46  N    5.969503   7.012842   6.049066   5.296100   9.151936
    47  H    6.228915   6.996510   5.940106   5.363501   9.716934
    48  H    6.697154   7.792165   6.913677   6.151280   9.673525
    49  Zn   3.046719   4.221146   3.088137   2.040655   6.558910
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.757183   0.000000
    18  H    2.479284   3.104766   0.000000
    19  H    2.511408   2.527307   1.755882   0.000000
    20  H    5.110827   4.997759   2.847376   3.587176   0.000000
    21  H    3.864574   2.338701   3.830514   3.171505   4.219753
    22  H    6.186760   4.837808   5.397199   5.083488   4.251244
    23  H    9.260184   7.724778   9.125257   8.897896   8.176300
    24  H    8.320680   6.965501   8.198898   8.268002   7.389529
    25  H    9.957147   8.543776   9.952989   9.951292   9.110713
    26  H   10.283102   9.089690   9.715372  10.018803   8.295229
    27  H   11.063137   9.692941  10.513716  10.554727   9.007092
    28  H    7.742711   6.726585   6.775002   7.190056   5.173595
    29  H   11.136938   9.783558  10.170524  10.066628   8.219705
    30  H   10.344494   9.182981   8.926988   8.828739   6.595113
    31  O    8.667661   7.928034   6.723821   6.714235   4.105228
    32  H    9.424841   8.786398   7.356352   7.439069   4.642587
    33  H    8.490989   7.700342   6.629938   6.380546   4.238730
    34  C    7.499581   7.846879   5.854943   7.424616   4.750308
    35  H    8.523501   8.878229   6.940095   8.519995   5.791935
    36  H    6.992803   7.217633   5.609195   7.126008   4.715566
    37  H    7.103409   7.687716   5.475095   7.147109   4.789666
    38  C    7.681068   7.858761   5.698949   7.093542   3.906152
    39  H    6.782992   6.932520   4.697948   6.031264   2.815624
    40  H    8.346054   8.641848   6.223105   7.624957   4.386373
    41  C    8.552546   8.436831   6.666444   7.866485   4.527057
    42  H    9.464555   9.398314   7.637189   8.904917   5.598454
    43  H    8.120738   7.855439   6.453394   7.581247   4.468658
    44  C    9.071232   8.816566   7.009785   7.976201   4.443370
    45  O    8.561601   8.130506   6.518463   7.241561   3.789956
    46  N   10.282018  10.086997   8.122199   9.089499   5.507737
    47  H   10.776659  10.514745   8.558484   9.381914   5.823349
    48  H   10.821367  10.731364   8.679687   9.774273   6.205489
    49  Zn   7.683307   6.920847   5.903580   6.212363   3.347148
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.559548   0.000000
    23  H    5.805602   4.203569   0.000000
    24  H    5.309801   3.994330   1.781057   0.000000
    25  H    6.902948   5.521986   1.772072   1.770174   0.000000
    26  H    7.319921   5.436229   3.095462   2.532480   2.497093
    27  H    7.699581   5.605749   2.551634   3.097908   2.499440
    28  H    4.945543   3.077872   3.931427   2.942158   4.392785
    29  H    7.536634   5.054322   3.751684   4.575253   4.662653
    30  H    6.937030   4.425037   5.379378   5.838825   6.566673
    31  O    6.080429   4.349265   7.506994   7.458614   8.760887
    32  H    7.013893   5.306572   8.316403   8.259986   9.516217
    33  H    5.854465   4.310611   7.658316   7.738912   9.042522
    34  C    7.562472   7.294450   9.703379   8.289688   9.815228
    35  H    8.570793   8.170998  10.284339   8.834741  10.257269
    36  H    6.928040   6.713333   8.882572   7.390089   8.912237
    37  H    7.702388   7.763062  10.419885   8.996824  10.581406
    38  C    7.235010   6.646794   9.354761   8.146642   9.689344
    39  H    6.309260   5.876088   8.946131   7.813836   9.441789
    40  H    8.073917   7.495108  10.334061   9.185731  10.714218
    41  C    7.426657   6.320102   8.537213   7.409864   8.809093
    42  H    8.436185   7.287161   9.157621   7.981826   9.264344
    43  H    6.764238   5.603504   7.556721   6.358350   7.761100
    44  C    7.530292   6.109320   8.509261   7.660175   9.010364
    45  O    6.635595   5.057343   7.715750   7.048369   8.433297
    46  N    8.797314   7.302899   9.587486   8.823655  10.073877
    47  H    9.104923   7.486373   9.817383   9.222877  10.425832
    48  H    9.564786   8.157259  10.299243   9.435716  10.653619
    49  Zn   5.091128   3.231496   6.240263   5.816535   7.248682
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756005   0.000000
    28  H    3.123200   4.064836   0.000000
    29  H    3.634110   2.537599   4.219306   0.000000
    30  H    5.314286   4.818215   4.250164   2.560043   0.000000
    31  O    7.576339   7.633882   5.112078   5.823096   3.425758
    32  H    8.162520   8.227901   5.794256   6.314195   3.819314
    33  H    8.094000   8.030247   5.634617   6.171382   3.814106
    34  C    8.348851   9.741516   5.927293   9.719364   8.711078
    35  H    8.637271  10.099801   6.493084  10.161754   9.248172
    36  H    7.581514   9.029672   5.241670   9.224932   8.451735
    37  H    9.266069  10.642170   6.733902  10.599821   9.501777
    38  C    8.099590   9.304245   5.470308   8.904977   7.592936
    39  H    8.052637   9.149435   5.181858   8.647884   7.224321
    40  H    9.048648  10.203071   6.440643   9.639850   8.143427
    41  C    6.966000   8.143414   4.609965   7.720357   6.546056
    42  H    7.266710   8.526520   5.276838   8.226342   7.202976
    43  H    5.984479   7.232892   3.635808   7.032722   6.134989
    44  C    7.108736   8.008665   4.724344   7.125901   5.579627
    45  O    6.713064   7.407759   4.133277   6.294297   4.536201
    46  N    8.025870   8.850103   5.902212   7.798828   6.139623
    47  H    8.388779   9.032110   6.321154   7.714292   5.852065
    48  H    8.525933   9.461330   6.551054   8.563907   7.046474
    49  Zn   5.961116   6.379730   3.200694   5.149968   3.378235
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976834   0.000000
    33  H    0.977020   1.614205   0.000000
    34  C    7.230752   7.423002   7.887930   0.000000
    35  H    7.956312   8.069185   8.681261   1.096765   0.000000
    36  H    7.271843   7.591330   7.900542   1.097813   1.775077
    37  H    7.738731   7.937201   8.310977   1.095681   1.768584
    38  C    5.864995   5.968133   6.561116   1.542324   2.193952
    39  H    5.228328   5.438477   5.818353   2.178539   3.096895
    40  H    6.149711   6.094556   6.845433   2.173231   2.534064
    41  C    5.406397   5.477452   6.239523   2.561153   2.824440
    42  H    6.313352   6.294765   7.189502   2.777179   2.593587
    43  H    5.406461   5.647788   6.206320   2.791120   3.157341
    44  C    4.243835   4.151247   5.144352   3.909656   4.231131
    45  O    3.005496   3.055494   3.903121   4.643321   5.175482
    46  N    4.801987   4.436793   5.723684   4.701701   4.800504
    47  H    4.438558   3.900692   5.347744   5.643770   5.791916
    48  H    5.812588   5.431189   6.727681   4.604423   4.480951
    49  Zn   2.062029   2.720210   2.733175   5.720970   6.450471
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773081   0.000000
    38  C    2.196742   2.181613   0.000000
    39  H    2.544243   2.513474   1.099459   0.000000
    40  H    3.095012   2.505883   1.098209   1.767617   0.000000
    41  C    2.825862   3.515903   1.561458   2.187406   2.188301
    42  H    3.138065   3.783637   2.183281   3.086182   2.533410
    43  H    2.609895   3.796157   2.185599   2.527758   3.087923
    44  C    4.229952   4.721280   2.549361   2.778513   2.787746
    45  O    4.786945   5.370171   3.265216   3.051285   3.635997
    46  N    5.214800   5.462323   3.364464   3.774208   3.188464
    47  H    6.150709   6.351366   4.235086   4.489199   3.994932
    48  H    5.227564   5.362430   3.459491   4.114286   3.122872
    49  Zn   5.557331   6.354895   4.557897   3.976074   5.152743
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096565   0.000000
    43  H    1.096367   1.768570   0.000000
    44  C    1.512452   2.152263   2.130325   0.000000
    45  O    2.457823   3.309736   2.641548   1.292501   0.000000
    46  N    2.457571   2.588253   3.273836   1.343134   2.272581
    47  H    3.396640   3.593892   4.125415   2.057592   2.506244
    48  H    2.636855   2.362510   3.565793   2.061496   3.198455
    49  Zn   3.952240   4.912531   3.648526   3.190901   1.961906
                   46         47         48         49
    46  N    0.000000
    47  H    1.015336   0.000000
    48  H    1.014202   1.737846   0.000000
    49  Zn   4.212043   4.278361   5.149472   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.266996   -4.754551    0.806693
      2          6           0        3.443411   -3.698017   -0.312793
      3          6           0        2.236393   -2.819335   -0.503159
      4          6           0        2.096562   -1.464753   -0.766390
      5          7           0        0.923451   -3.307404   -0.440961
      6          6           0        0.045186   -2.286281   -0.639558
      7          7           0        0.727355   -1.139063   -0.848543
      8          6           0       -4.467058   -2.210284    2.259173
      9          6           0       -4.673704   -0.692752    2.004884
     10          6           0       -3.796388   -0.166529    0.899801
     11          6           0       -2.418921   -0.056665    0.791502
     12          7           0       -4.285400    0.295152   -0.330116
     13          6           0       -3.242620    0.659403   -1.132731
     14          7           0       -2.081736    0.458082   -0.475873
     15          1           0        3.017980   -4.289402    1.767763
     16          1           0        4.199345   -5.312942    0.936564
     17          1           0        2.492044   -5.494486    0.562590
     18          1           0        4.301775   -3.056244   -0.085038
     19          1           0        3.681548   -4.206555   -1.257738
     20          1           0        2.874672   -0.729964   -0.897043
     21          1           0        0.673424   -4.272382   -0.255093
     22          1           0       -1.027155   -2.396568   -0.630109
     23          1           0       -4.703621   -2.802396    1.367112
     24          1           0       -3.433836   -2.424970    2.557641
     25          1           0       -5.124337   -2.544130    3.069033
     26          1           0       -4.462093   -0.140554    2.928569
     27          1           0       -5.727077   -0.499054    1.764591
     28          1           0       -1.673712   -0.302618    1.531055
     29          1           0       -5.267067    0.354224   -0.580556
     30          1           0       -3.353189    1.056525   -2.128996
     31          8           0       -0.080511    1.026092   -3.141158
     32          1           0        0.099285    1.906842   -3.523465
     33          1           0       -0.012200    0.323379   -3.816507
     34          6           0        3.639449    1.875159    3.000889
     35          1           0        3.646537    2.739303    3.676241
     36          1           0        2.998863    1.102712    3.446049
     37          1           0        4.660921    1.481111    2.958000
     38          6           0        3.154318    2.268538    1.590689
     39          1           0        3.185000    1.393768    0.925372
     40          1           0        3.830440    3.021834    1.164700
     41          6           0        1.700525    2.836844    1.631495
     42          1           0        1.671463    3.705229    2.300462
     43          1           0        1.024942    2.078964    2.045291
     44          6           0        1.202456    3.221877    0.256290
     45          8           0        0.700377    2.356078   -0.561554
     46          7           0        1.323662    4.500088   -0.138039
     47          1           0        1.026041    4.789627   -1.064589
     48          1           0        1.708748    5.207917    0.477829
     49         30           0       -0.154620    0.677652   -1.110133
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1968225      0.1696856      0.1227304
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1927.9867553696 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12405 LenP2D=   47691.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.83D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999917    0.001604    0.002280   -0.012571 Ang=   1.48 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08893301     A.U. after   11 cycles
            NFock= 11  Conv=0.42D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12405 LenP2D=   47691.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000101619   -0.000011712    0.000202659
      3        6          -0.000161943   -0.000234895   -0.001361596
      4        6          -0.000128351    0.000300577    0.000834188
      5        7           0.000154259   -0.000331916    0.000876003
      6        6           0.000137006    0.000808100   -0.001351783
      7        7          -0.000354713   -0.001304990    0.001068391
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000124892   -0.000004019    0.000182329
     10        6           0.000277989   -0.000001792   -0.000266732
     11        6          -0.000103153   -0.000029507    0.000394535
     12        7          -0.000328897    0.000075353   -0.000370371
     13        6           0.000734901   -0.001097143    0.000345229
     14        7          -0.000984426    0.000482787   -0.000550614
     15        1           0.000010892    0.000048314   -0.000011611
     16        1          -0.000060391   -0.000034026    0.000029524
     17        1           0.000081035   -0.000127205   -0.000049577
     18        1          -0.000009096    0.000152337   -0.000062237
     19        1           0.000070682    0.000067417   -0.000104801
     20        1           0.000190206   -0.000086098    0.000051995
     21        1           0.000038233    0.000003802    0.000184154
     22        1           0.000008935   -0.000114954   -0.000038915
     23        1          -0.000010511   -0.000006022   -0.000013367
     24        1          -0.000079604    0.000007284    0.000032390
     25        1          -0.000046436    0.000023057   -0.000014370
     26        1           0.000073396   -0.000063333   -0.000020244
     27        1          -0.000056478    0.000139546   -0.000002529
     28        1          -0.000039557   -0.000057535   -0.000029895
     29        1           0.000050927    0.000047423   -0.000001893
     30        1          -0.000023637    0.000163308   -0.000023153
     31        8          -0.000990640    0.000058160   -0.000219238
     32        1           0.000315820    0.000057786   -0.000057324
     33        1           0.000434597   -0.000069426   -0.000492810
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000060254   -0.000087072    0.000068111
     36        1          -0.000002774   -0.000014906    0.000006584
     37        1          -0.000014318   -0.000050762    0.000026739
     38        6          -0.000226498    0.000089772    0.000044443
     39        1           0.000021590   -0.000073359    0.000079607
     40        1          -0.000038313    0.000032573   -0.000078372
     41        6           0.000559345    0.000041989    0.000031303
     42        1          -0.000126372   -0.000025953   -0.000006825
     43        1          -0.000157931   -0.000009206   -0.000016574
     44        6           0.000324552    0.001842465   -0.000636147
     45        8          -0.000717188   -0.001520758    0.000577409
     46        7           0.000297403   -0.001057020    0.000058625
     47        1          -0.000260634   -0.000026231   -0.000009126
     48        1          -0.000050063    0.000030234   -0.000101284
     49       30           0.001207450    0.001839536    0.000875662
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001842465 RMS     0.000447242

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001099480 RMS     0.000194114
 Search for a local minimum.
 Step number  17 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   15   16   17
 DE= -2.60D-04 DEPred=-1.82D-04 R= 1.43D+00
 TightC=F SS=  1.41D+00  RLast= 3.44D-01 DXNew= 5.0454D+00 1.0307D+00
 Trust test= 1.43D+00 RLast= 3.44D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00069   0.00134   0.00230   0.00233   0.00235
     Eigenvalues ---    0.00249   0.00488   0.00617   0.00813   0.01005
     Eigenvalues ---    0.01338   0.01457   0.01568   0.01841   0.01894
     Eigenvalues ---    0.01931   0.01961   0.02108   0.02164   0.02275
     Eigenvalues ---    0.02293   0.02405   0.02467   0.02576   0.02839
     Eigenvalues ---    0.03267   0.03483   0.03609   0.03899   0.03995
     Eigenvalues ---    0.04079   0.04392   0.04418   0.04683   0.04827
     Eigenvalues ---    0.05124   0.05282   0.05340   0.05353   0.05378
     Eigenvalues ---    0.05400   0.05411   0.05494   0.05569   0.05571
     Eigenvalues ---    0.07260   0.07790   0.08023   0.09179   0.09396
     Eigenvalues ---    0.09570   0.11123   0.11919   0.12390   0.12836
     Eigenvalues ---    0.12915   0.12970   0.13120   0.14799   0.15780
     Eigenvalues ---    0.15869   0.15989   0.15993   0.15999   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16005   0.16014   0.16025
     Eigenvalues ---    0.16033   0.16048   0.16189   0.16448   0.18429
     Eigenvalues ---    0.20675   0.22029   0.22114   0.22288   0.22804
     Eigenvalues ---    0.23089   0.23603   0.24207   0.24829   0.25045
     Eigenvalues ---    0.25169   0.25884   0.27252   0.27451   0.27793
     Eigenvalues ---    0.28401   0.30385   0.31967   0.32106   0.33460
     Eigenvalues ---    0.33579   0.33858   0.33870   0.33906   0.33933
     Eigenvalues ---    0.33963   0.33964   0.33986   0.34046   0.34086
     Eigenvalues ---    0.34123   0.34167   0.34176   0.34189   0.34217
     Eigenvalues ---    0.34228   0.36184   0.36269   0.36341   0.36422
     Eigenvalues ---    0.39597   0.40360   0.42704   0.43129   0.44949
     Eigenvalues ---    0.45095   0.45135   0.45173   0.45481   0.45762
     Eigenvalues ---    0.50241   0.50801   0.51360   0.51809   0.53470
     Eigenvalues ---    0.53670   0.56788   0.713171000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    17   16   15   14   13
 RFO step:  Lambda=-3.81610662D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.89545    1.36374   -1.51871   -0.13389    0.39341
 Iteration  1 RMS(Cart)=  0.05695088 RMS(Int)=  0.00112842
 Iteration  2 RMS(Cart)=  0.00195384 RMS(Int)=  0.00022033
 Iteration  3 RMS(Cart)=  0.00000348 RMS(Int)=  0.00022032
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00022032
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00006   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25069  -0.00005   0.00000   0.00000   0.00000   6.25069
    Z1        3.45364  -0.00004   0.00000   0.00000   0.00000   3.45364
    X8        7.77061  -0.00020   0.00000   0.00000   0.00000   7.77061
    Y8        4.32173   0.00000   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352  -0.00012   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852  -0.00013   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216  -0.00008   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00024   0.00000   0.00000   0.00000   4.72043
    R1        2.92794  -0.00002   0.00166  -0.00092   0.00090   2.92884
    R2        2.07184  -0.00003   0.00014  -0.00024   0.00000   2.07184
    R3        2.06832   0.00005  -0.00032   0.00036   0.00002   2.06834
    R4        2.07667  -0.00006   0.00006  -0.00021  -0.00033   2.07635
    R5        2.84416   0.00013   0.00043  -0.00106  -0.00059   2.84357
    R6        2.07055  -0.00012   0.00003  -0.00015  -0.00012   2.07043
    R7        2.07719   0.00009  -0.00028   0.00029   0.00001   2.07720
    R8        2.62103  -0.00037   0.00137  -0.00122   0.00040   2.62142
    R9        2.64959   0.00023  -0.00069   0.00043  -0.00034   2.64926
   R10        2.66414  -0.00001  -0.00020  -0.00024  -0.00035   2.66379
   R11        2.03744  -0.00005   0.00010  -0.00014  -0.00005   2.03739
   R12        2.57272  -0.00002   0.00013   0.00029   0.00028   2.57301
   R13        1.91623   0.00008  -0.00004   0.00023   0.00019   1.91642
   R14        2.55298   0.00007   0.00072   0.00011   0.00080   2.55378
   R15        2.03720  -0.00003   0.00005   0.00015   0.00020   2.03739
   R16        3.84816  -0.00038   0.00138  -0.00182  -0.00033   3.84783
   R17        2.93381   0.00005  -0.00106  -0.00021  -0.00126   2.93255
   R18        2.07210   0.00000  -0.00006  -0.00016  -0.00020   2.07190
   R19        2.07244   0.00008  -0.00006   0.00021   0.00005   2.07248
   R20        2.06952  -0.00003  -0.00008  -0.00004  -0.00004   2.06948
   R21        2.84578   0.00023  -0.00078   0.00172   0.00085   2.84663
   R22        2.07259   0.00003   0.00014   0.00040   0.00055   2.07314
   R23        2.07427  -0.00004   0.00024  -0.00024   0.00001   2.07428
   R24        2.61931   0.00018   0.00005   0.00007   0.00001   2.61932
   R25        2.64897   0.00013   0.00019   0.00028   0.00051   2.64948
   R26        2.66237   0.00022   0.00056   0.00041   0.00086   2.66323
   R27        2.03773   0.00001  -0.00004  -0.00002  -0.00006   2.03766
   R28        2.58019  -0.00025  -0.00041  -0.00044  -0.00080   2.57939
   R29        1.91775   0.00006   0.00008  -0.00003   0.00005   1.91780
   R30        2.54913   0.00024  -0.00014   0.00031   0.00016   2.54929
   R31        2.03747   0.00000  -0.00001   0.00006   0.00005   2.03752
   R32        3.85628  -0.00057  -0.00487  -0.00587  -0.01085   3.84543
   R33        1.84595  -0.00002  -0.00045   0.00000  -0.00046   1.84549
   R34        1.84630   0.00008  -0.00019   0.00024   0.00005   1.84635
   R35        3.89667   0.00078  -0.00749   0.00710  -0.00039   3.89628
   R36        2.07259   0.00009  -0.00033   0.00031  -0.00018   2.07241
   R37        2.07457  -0.00001   0.00005   0.00007   0.00018   2.07474
   R38        2.07054   0.00001   0.00014  -0.00018   0.00005   2.07059
   R39        2.91457  -0.00015   0.00005   0.00006   0.00011   2.91468
   R40        2.07768  -0.00010   0.00071  -0.00081  -0.00009   2.07759
   R41        2.07532   0.00004  -0.00059   0.00057  -0.00002   2.07529
   R42        2.95073   0.00018  -0.00128   0.00084  -0.00053   2.95019
   R43        2.07221  -0.00001   0.00025  -0.00017   0.00009   2.07229
   R44        2.07183  -0.00009   0.00011   0.00005   0.00015   2.07199
   R45        2.85812  -0.00011   0.00022  -0.00039  -0.00017   2.85795
   R46        2.44247  -0.00110   0.00132  -0.00050   0.00098   2.44345
   R47        2.53816   0.00093  -0.00032   0.00080   0.00048   2.53863
   R48        3.70747   0.00078   0.00094   0.00327   0.00434   3.71180
   R49        1.91871  -0.00007  -0.00016  -0.00005  -0.00021   1.91850
   R50        1.91656  -0.00006   0.00001  -0.00001   0.00000   1.91657
    A1        1.94972   0.00005  -0.00035  -0.00017  -0.00064   1.94908
    A2        1.91413   0.00002   0.00052  -0.00050  -0.00002   1.91411
    A3        1.95945  -0.00014  -0.00007  -0.00050  -0.00053   1.95891
    A4        1.88169  -0.00002   0.00022   0.00059   0.00076   1.88245
    A5        1.89675   0.00000  -0.00004  -0.00097  -0.00096   1.89580
    A6        1.85829   0.00010  -0.00026   0.00168   0.00154   1.85984
    A7        1.98033  -0.00003   0.00226  -0.00156   0.00070   1.98103
    A8        1.91603  -0.00002  -0.00034   0.00061   0.00040   1.91643
    A9        1.90745   0.00007  -0.00115   0.00066  -0.00061   1.90683
   A10        1.88872   0.00010  -0.00198   0.00159  -0.00039   1.88833
   A11        1.91252  -0.00010   0.00113  -0.00172  -0.00058   1.91194
   A12        1.85454  -0.00001  -0.00008   0.00056   0.00048   1.85502
   A13        2.31181   0.00029  -0.00170  -0.00017  -0.00158   2.31023
   A14        2.14377  -0.00030   0.00169  -0.00004   0.00133   2.14510
   A15        1.82759   0.00001   0.00000   0.00021   0.00026   1.82785
   A16        1.91197   0.00005   0.00030  -0.00027  -0.00013   1.91184
   A17        2.23424   0.00016  -0.00117   0.00103  -0.00007   2.23417
   A18        2.13698  -0.00021   0.00087  -0.00075   0.00019   2.13717
   A19        1.91402   0.00001  -0.00023   0.00027   0.00007   1.91409
   A20        2.17765   0.00001   0.00078   0.00022   0.00098   2.17862
   A21        2.19129  -0.00002  -0.00047  -0.00045  -0.00093   2.19036
   A22        1.91106  -0.00014   0.00077  -0.00112  -0.00027   1.91079
   A23        2.16964   0.00019  -0.00200   0.00107  -0.00096   2.16868
   A24        2.20248  -0.00005   0.00121   0.00005   0.00123   2.20371
   A25        1.86003   0.00008  -0.00081   0.00094   0.00015   1.86018
   A26        2.25780   0.00029   0.00599  -0.00369   0.00314   2.26094
   A27        2.16368  -0.00035  -0.00570   0.00274  -0.00333   2.16035
   A28        1.94536  -0.00003   0.00002  -0.00025  -0.00024   1.94512
   A29        1.94049   0.00001   0.00042   0.00023   0.00070   1.94119
   A30        1.91688   0.00007  -0.00083   0.00085  -0.00003   1.91685
   A31        1.89543  -0.00001   0.00012  -0.00026  -0.00008   1.89534
   A32        1.88338  -0.00001   0.00044   0.00010   0.00048   1.88386
   A33        1.88022  -0.00003  -0.00017  -0.00070  -0.00086   1.87936
   A34        1.96515   0.00019   0.00031   0.00223   0.00234   1.96749
   A35        1.90552  -0.00003  -0.00047  -0.00019  -0.00065   1.90487
   A36        1.91355  -0.00011   0.00074  -0.00131  -0.00045   1.91310
   A37        1.90676  -0.00006  -0.00028   0.00101   0.00079   1.90755
   A38        1.91428  -0.00003  -0.00078  -0.00112  -0.00185   1.91243
   A39        1.85530   0.00004   0.00048  -0.00078  -0.00032   1.85497
   A40        2.29694  -0.00021   0.00218   0.00025   0.00221   2.29915
   A41        2.16002   0.00020  -0.00268   0.00079  -0.00175   2.15827
   A42        1.82557   0.00001   0.00049  -0.00071  -0.00018   1.82538
   A43        1.91462  -0.00008  -0.00069   0.00023  -0.00044   1.91419
   A44        2.23334   0.00011   0.00011   0.00072   0.00084   2.23418
   A45        2.13518  -0.00003   0.00055  -0.00097  -0.00042   2.13477
   A46        1.91474   0.00005  -0.00029   0.00096   0.00066   1.91539
   A47        2.18114  -0.00005   0.00043  -0.00093  -0.00050   2.18064
   A48        2.18729  -0.00001  -0.00015  -0.00002  -0.00016   2.18713
   A49        1.90837   0.00009   0.00023  -0.00057  -0.00042   1.90796
   A50        2.16894  -0.00006   0.00055   0.00048   0.00105   2.16999
   A51        2.20579  -0.00002  -0.00078   0.00018  -0.00057   2.20521
   A52        1.86147  -0.00007   0.00020   0.00010   0.00037   1.86185
   A53        2.14710  -0.00009  -0.00320   0.00561   0.00221   2.14931
   A54        2.27221   0.00018   0.00258  -0.00452  -0.00162   2.27060
   A55        1.94453  -0.00032   0.00172  -0.00032   0.00065   1.94519
   A56        2.14654  -0.00020  -0.00213   0.00622   0.00337   2.14991
   A57        2.16738   0.00062  -0.00584  -0.00426  -0.01082   2.15655
   A58        1.88438  -0.00002   0.00024   0.00003   0.00034   1.88472
   A59        1.87700  -0.00008   0.00072  -0.00097  -0.00021   1.87679
   A60        1.94345   0.00006   0.00051   0.00015   0.00075   1.94420
   A61        1.88264   0.00000   0.00034  -0.00015   0.00009   1.88273
   A62        1.94624   0.00001  -0.00196   0.00159  -0.00041   1.94583
   A63        1.92749   0.00002   0.00024  -0.00074  -0.00056   1.92693
   A64        1.91940   0.00002   0.00118  -0.00129   0.00006   1.91946
   A65        1.91342  -0.00001  -0.00110   0.00118   0.00006   1.91349
   A66        1.94099  -0.00002  -0.00057   0.00091   0.00008   1.94107
   A67        1.86904  -0.00002   0.00108  -0.00117  -0.00013   1.86891
   A68        1.90856   0.00000   0.00140  -0.00121   0.00025   1.90881
   A69        1.91102   0.00003  -0.00193   0.00153  -0.00034   1.91068
   A70        1.90587   0.00000   0.00071  -0.00152  -0.00097   1.90491
   A71        1.90920  -0.00002  -0.00112   0.00148   0.00035   1.90956
   A72        1.95573  -0.00027   0.00206  -0.00215   0.00021   1.95594
   A73        1.87637   0.00002  -0.00054   0.00083   0.00033   1.87670
   A74        1.92236   0.00006   0.00040  -0.00082  -0.00057   1.92179
   A75        1.89255   0.00021  -0.00164   0.00236   0.00067   1.89322
   A76        2.13262  -0.00007  -0.00133   0.00073   0.00003   2.13265
   A77        2.07088  -0.00057   0.00239  -0.00258  -0.00050   2.07038
   A78        2.07918   0.00064  -0.00080   0.00173   0.00057   2.07975
   A79        2.10929   0.00002   0.00078  -0.00007   0.00070   2.11000
   A80        2.11784   0.00005  -0.00018   0.00034   0.00016   2.11800
   A81        2.05603  -0.00007  -0.00065  -0.00019  -0.00084   2.05519
   A82        1.84741   0.00032   0.00991   0.00722   0.01756   1.86497
   A83        1.83560   0.00019  -0.00357  -0.01036  -0.01399   1.82160
   A84        2.13953  -0.00028  -0.00964  -0.00468  -0.01414   2.12538
   A85        1.93720   0.00000   0.00705  -0.00534   0.00258   1.93978
   A86        2.00060  -0.00007   0.00075   0.00995   0.01061   2.01122
   A87        1.68624  -0.00016  -0.00555  -0.00108  -0.00772   1.67852
   A88        2.84054  -0.00006  -0.01375  -0.00758  -0.02110   2.81944
   A89        3.45840  -0.00011  -0.01867   0.00358  -0.01617   3.44223
    D1       -0.99190  -0.00004   0.00252  -0.00643  -0.00403  -0.99593
    D2        1.12371   0.00005   0.00129  -0.00502  -0.00376   1.11995
    D3       -3.13189   0.00006   0.00034  -0.00362  -0.00331  -3.13521
    D4       -3.07710  -0.00006   0.00213  -0.00673  -0.00456  -3.08166
    D5       -0.96149   0.00003   0.00089  -0.00532  -0.00429  -0.96578
    D6        1.06609   0.00004  -0.00006  -0.00392  -0.00384   1.06225
    D7        1.14398  -0.00011   0.00216  -0.00819  -0.00614   1.13784
    D8       -3.02360  -0.00002   0.00093  -0.00678  -0.00587  -3.02947
    D9       -0.99602  -0.00001  -0.00002  -0.00538  -0.00542  -1.00144
   D10        2.45361  -0.00012  -0.02342  -0.02188  -0.04511   2.40850
   D11       -0.69523   0.00004  -0.02183  -0.02132  -0.04295  -0.73818
   D12        0.32275  -0.00014  -0.02309  -0.02276  -0.04580   0.27695
   D13       -2.82609   0.00002  -0.02149  -0.02220  -0.04365  -2.86973
   D14       -1.69238  -0.00013  -0.02250  -0.02338  -0.04584  -1.73823
   D15        1.44196   0.00003  -0.02091  -0.02283  -0.04369   1.39828
   D16       -3.13819  -0.00021  -0.00294   0.00009  -0.00294  -3.14113
   D17        0.00331   0.00000  -0.00088   0.00125   0.00028   0.00360
   D18        0.00970  -0.00035  -0.00432  -0.00039  -0.00482   0.00488
   D19       -3.13198  -0.00014  -0.00226   0.00077  -0.00159  -3.13358
   D20        3.13307   0.00037   0.00450   0.00122   0.00581   3.13888
   D21        0.01345   0.00004  -0.00016  -0.00074  -0.00092   0.01253
   D22       -0.01405   0.00050   0.00572   0.00164   0.00745  -0.00660
   D23       -3.13367   0.00016   0.00106  -0.00032   0.00072  -3.13295
   D24       -0.00200   0.00008   0.00143  -0.00100   0.00054  -0.00147
   D25        3.07841   0.00033   0.00113  -0.00111  -0.00025   3.07815
   D26        3.13967  -0.00011  -0.00048  -0.00208  -0.00248   3.13719
   D27       -0.06310   0.00014  -0.00078  -0.00219  -0.00327  -0.06637
   D28        0.01344  -0.00047  -0.00508  -0.00237  -0.00746   0.00598
   D29       -3.13049  -0.00027  -0.00300  -0.00242  -0.00562  -3.13611
   D30        3.13285  -0.00013  -0.00034  -0.00038  -0.00064   3.13220
   D31       -0.01108   0.00007   0.00173  -0.00043   0.00119  -0.00989
   D32       -0.00697   0.00024   0.00223   0.00204   0.00422  -0.00275
   D33       -3.09153  -0.00002   0.00292   0.00242   0.00468  -3.08686
   D34        3.13701   0.00003   0.00009   0.00209   0.00234   3.13935
   D35        0.05245  -0.00023   0.00079   0.00247   0.00280   0.05524
   D36       -2.80084   0.00014   0.01893   0.03898   0.05789  -2.74295
   D37        1.43035  -0.00008   0.00661   0.04655   0.05360   1.48395
   D38       -0.46087   0.00012   0.02282   0.05818   0.08057  -0.38030
   D39        0.27004   0.00045   0.01833   0.03875   0.05714   0.32717
   D40       -1.78197   0.00022   0.00602   0.04631   0.05285  -1.72912
   D41        2.61000   0.00042   0.02222   0.05794   0.07982   2.68983
   D42       -1.05581   0.00002   0.00138  -0.00158  -0.00031  -1.05612
   D43        3.10642  -0.00001   0.00185  -0.00421  -0.00240   3.10402
   D44        1.08043   0.00003   0.00112  -0.00243  -0.00139   1.07904
   D45        1.06171   0.00000   0.00184  -0.00193  -0.00009   1.06161
   D46       -1.05925  -0.00003   0.00231  -0.00456  -0.00219  -1.06144
   D47       -3.08524   0.00001   0.00158  -0.00277  -0.00118  -3.08642
   D48        3.14103   0.00001   0.00136  -0.00211  -0.00073   3.14029
   D49        1.02007  -0.00002   0.00182  -0.00474  -0.00283   1.01724
   D50       -1.00592   0.00001   0.00110  -0.00296  -0.00182  -1.00774
   D51       -1.12587   0.00005   0.01766   0.04558   0.06337  -1.06250
   D52        1.97032   0.00006   0.01741   0.05688   0.07436   2.04468
   D53        0.99438   0.00010   0.01710   0.04753   0.06465   1.05903
   D54       -2.19262   0.00011   0.01684   0.05883   0.07564  -2.11697
   D55        3.02148   0.00009   0.01706   0.04654   0.06367   3.08515
   D56       -0.16551   0.00010   0.01681   0.05784   0.07466  -0.09085
   D57        3.10121  -0.00005   0.00545   0.00763   0.01308   3.11429
   D58       -0.04958   0.00002   0.00536   0.00576   0.01122  -0.03835
   D59       -0.00138  -0.00007   0.00578  -0.00210   0.00368   0.00230
   D60        3.13102   0.00000   0.00569  -0.00397   0.00182   3.13283
   D61       -3.10407  -0.00009  -0.00588  -0.00904  -0.01486  -3.11893
   D62        0.04406  -0.00001  -0.00499  -0.01117  -0.01609   0.02797
   D63        0.00245  -0.00009  -0.00599  -0.00029  -0.00632  -0.00387
   D64       -3.13261  -0.00001  -0.00510  -0.00243  -0.00754  -3.14015
   D65       -0.00016   0.00020  -0.00353   0.00375   0.00023   0.00007
   D66       -3.07421   0.00004  -0.00269  -0.01276  -0.01506  -3.08927
   D67       -3.13317   0.00013  -0.00345   0.00549   0.00196  -3.13121
   D68        0.07596  -0.00004  -0.00260  -0.01102  -0.01333   0.06263
   D69       -0.00266   0.00022   0.00405   0.00269   0.00677   0.00410
   D70       -3.13122  -0.00002   0.00466  -0.00441   0.00033  -3.13088
   D71        3.13236   0.00014   0.00316   0.00483   0.00799   3.14036
   D72        0.00381  -0.00010   0.00378  -0.00227   0.00156   0.00537
   D73        0.00171  -0.00026  -0.00034  -0.00389  -0.00425  -0.00254
   D74        3.06916  -0.00009  -0.00235   0.01480   0.01270   3.08186
   D75        3.12992  -0.00001  -0.00097   0.00340   0.00236   3.13228
   D76       -0.08582   0.00016  -0.00298   0.02209   0.01931  -0.06651
   D77        0.92309  -0.00022  -0.02603  -0.04007  -0.06585   0.85725
   D78        2.90577   0.00017  -0.02055  -0.05085  -0.07145   2.83432
   D79       -1.48972  -0.00007  -0.02339  -0.04992  -0.07349  -1.56321
   D80       -2.13375  -0.00042  -0.02428  -0.06113  -0.08514  -2.21889
   D81       -0.15107  -0.00003  -0.01881  -0.07191  -0.09074  -0.24182
   D82        1.73662  -0.00027  -0.02164  -0.07098  -0.09279   1.64383
   D83       -2.46744   0.00007   0.03495   0.00920   0.04324  -2.42419
   D84        1.82564  -0.00040   0.01991   0.00886   0.02913   1.85477
   D85       -0.26162  -0.00023   0.01972   0.00007   0.02019  -0.24143
   D86        0.41646   0.00049  -0.00605   0.01758   0.01073   0.42719
   D87       -1.57365   0.00002  -0.02109   0.01725  -0.00338  -1.57704
   D88        2.62227   0.00019  -0.02128   0.00846  -0.01232   2.60995
   D89        3.11183  -0.00003   0.01169  -0.00918   0.00250   3.11433
   D90        1.06125  -0.00002   0.01033  -0.00768   0.00259   1.06384
   D91       -1.05459  -0.00003   0.01387  -0.01098   0.00291  -1.05168
   D92       -1.06530  -0.00001   0.01100  -0.00794   0.00318  -1.06212
   D93       -3.11587   0.00001   0.00965  -0.00644   0.00326  -3.11261
   D94        1.05147  -0.00001   0.01318  -0.00974   0.00359   1.05506
   D95        1.02772   0.00001   0.01030  -0.00757   0.00265   1.03037
   D96       -1.02285   0.00002   0.00894  -0.00608   0.00273  -1.02012
   D97       -3.13870   0.00001   0.01248  -0.00937   0.00306  -3.13564
   D98        1.01242  -0.00002   0.01271  -0.01131   0.00127   1.01369
   D99       -1.03666  -0.00004   0.01358  -0.01229   0.00122  -1.03544
   D100      -3.13604  -0.00012   0.01507  -0.01486   0.00000  -3.13603
   D101       3.13552   0.00000   0.01475  -0.01316   0.00156   3.13708
   D102       1.08643  -0.00002   0.01563  -0.01413   0.00152   1.08795
   D103      -1.01294  -0.00010   0.01712  -0.01671   0.00030  -1.01264
   D104      -1.10483  -0.00001   0.01575  -0.01440   0.00136  -1.10347
   D105       3.12927  -0.00003   0.01663  -0.01537   0.00132   3.13058
   D106       1.02990  -0.00011   0.01812  -0.01795   0.00010   1.02999
   D107       1.44461  -0.00003  -0.01850   0.00655  -0.01187   1.43274
   D108      -1.66268   0.00007  -0.02631   0.01072  -0.01539  -1.67807
   D109      -2.71326  -0.00017  -0.01591   0.00256  -0.01336  -2.72662
   D110       0.46263  -0.00006  -0.02373   0.00673  -0.01688   0.44575
   D111      -0.66442   0.00002  -0.01731   0.00448  -0.01290  -0.67732
   D112       2.51148   0.00012  -0.02512   0.00865  -0.01642   2.49506
   D113      -0.69370  -0.00011  -0.00270  -0.04335  -0.04651  -0.74021
   D114       1.44069   0.00011   0.00489  -0.02844  -0.02374   1.41695
   D115      -2.74220  -0.00007   0.00660  -0.02995  -0.02362  -2.76581
   D116       2.51887  -0.00008   0.02394  -0.05134  -0.02741   2.49146
   D117      -1.62993   0.00015   0.03154  -0.03643  -0.00464  -1.63457
   D118       0.47037  -0.00003   0.03325  -0.03794  -0.00451   0.46585
   D119       3.10940  -0.00026   0.01161  -0.01234  -0.00078   3.10861
   D120      -0.03847   0.00001   0.00200   0.00191   0.00385  -0.03463
   D121       0.00104  -0.00015   0.00404  -0.00828  -0.00418  -0.00315
   D122       3.13635   0.00012  -0.00558   0.00597   0.00045   3.13680
         Item               Value     Threshold  Converged?
 Maximum Force            0.001100     0.000450     NO 
 RMS     Force            0.000196     0.000300     YES
 Maximum Displacement     0.376599     0.001800     NO 
 RMS     Displacement     0.056826     0.001200     NO 
 Predicted change in Energy=-1.674530D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062058    3.307724    1.827586
      2          6           0       -4.085481    2.511101    0.498316
      3          6           0       -2.735584    1.987460    0.088615
      4          6           0       -2.325258    0.772014   -0.439250
      5          7           0       -1.561422    2.746761    0.189622
      6          6           0       -0.501938    2.013017   -0.249700
      7          7           0       -0.931156    0.794601   -0.646587
      8          6           0        4.112027    2.286960    2.563082
      9          6           0        4.613942    0.933904    1.992538
     10          6           0        3.800154    0.460321    0.816685
     11          6           0        2.457715    0.137923    0.693630
     12          7           0        4.323703    0.290561   -0.472812
     13          6           0        3.336087   -0.119268   -1.321193
     14          7           0        2.176383   -0.221704   -0.639676
     15          1           0       -3.658170    2.708194    2.651884
     16          1           0       -5.080350    3.605446    2.096676
     17          1           0       -3.475965    4.233627    1.747200
     18          1           0       -4.769816    1.660150    0.587551
     19          1           0       -4.489985    3.149566   -0.299800
     20          1           0       -2.931559   -0.087347   -0.676486
     21          1           0       -1.513174    3.693555    0.549762
     22          1           0        0.515722    2.368469   -0.270033
     23          1           0        4.164225    3.083179    1.811142
     24          1           0        3.077394    2.208689    2.918306
     25          1           0        4.734052    2.585049    3.413683
     26          1           0        4.581906    0.175480    2.784561
     27          1           0        5.667145    1.026439    1.697479
     28          1           0        1.702508    0.134090    1.463270
     29          1           0        5.292717    0.445198   -0.731723
     30          1           0        3.482580   -0.329527   -2.368504
     31          8           0        0.193831   -0.581892   -3.352271
     32          1           0        0.148721   -1.371210   -3.925576
     33          1           0       -0.053333    0.228165   -3.839441
     34          6           0       -2.877941   -3.551923    2.497945
     35          1           0       -2.667758   -4.531162    2.944714
     36          1           0       -2.367998   -2.788233    3.099721
     37          1           0       -3.956771   -3.377582    2.577387
     38          6           0       -2.431915   -3.499279    1.022400
     39          1           0       -2.678347   -2.518849    0.590274
     40          1           0       -2.981030   -4.254047    0.443751
     41          6           0       -0.897672   -3.754055    0.886548
     42          1           0       -0.655285   -4.730560    1.322712
     43          1           0       -0.350193   -2.993247    1.455440
     44          6           0       -0.437858   -3.699031   -0.553166
     45          8           0       -0.184151   -2.582051   -1.153069
     46          7           0       -0.324416   -4.849790   -1.236958
     47          1           0       -0.046231   -4.850721   -2.213326
     48          1           0       -0.511291   -5.744907   -0.798265
     49         30           0        0.306983   -0.685636   -1.296172
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549876   0.000000
     3  C    2.554731   1.504751   0.000000
     4  C    3.819011   2.646098   1.387198   0.000000
     5  N    3.041511   2.553762   1.401926   2.208745   0.000000
     6  C    4.320398   3.694509   2.259267   2.213711   1.361576
     7  N    4.715916   3.769209   2.284600   1.409617   2.215268
     8  C    8.270343   8.456514   7.287144   7.262761   6.167070
     9  C    8.996400   8.966616   7.664884   7.354747   6.683718
    10  C    8.422826   8.154158   6.751157   6.260607   5.862381
    11  C    7.337638   6.963011   5.545916   4.956039   4.818041
    12  N    9.204134   8.751472   7.282047   6.666454   6.411430
    13  C    8.740230   8.081405   6.579593   5.798537   5.872161
    14  N    7.580395   6.926340   5.434909   4.614371   4.844657
    15  H    1.096370   2.204380   2.817972   3.883369   3.234281
    16  H    1.094517   2.177639   3.485414   4.695721   4.093538
    17  H    1.098755   2.213214   2.888656   4.252935   2.881370
    18  H    2.180163   1.095626   2.119946   2.796243   3.410699
    19  H    2.175755   1.099205   2.139925   3.218423   2.996376
    20  H    4.367484   3.076301   2.220048   1.078139   3.264903
    21  H    2.877239   2.831537   2.148884   3.189518   1.014124
    22  H    5.122331   4.667095   3.293143   3.263200   2.160768
    23  H    8.229363   8.373078   7.195489   7.247009   5.960331
    24  H    7.305431   7.566675   6.468911   6.521186   5.408683
    25  H    8.967135   9.289187   8.198089   8.244153   7.074866
    26  H    9.243639   9.263133   8.006064   7.645765   7.147424
    27  H    9.993927   9.937601   8.609173   8.277007   7.581908
    28  H    6.590515   6.331044   5.002131   4.499936   4.370523
    29  H   10.112168   9.681505   8.216152   7.630590   7.288710
    30  H    9.367942   8.576909   7.076117   6.218231   6.438130
    31  O    7.750654   6.534994   5.198341   4.082226   5.167771
    32  H    8.527717   7.250629   5.976087   4.782097   6.067712
    33  H    7.593995   6.347137   5.071412   4.125374   4.985078
    34  C    6.993302   6.497455   6.042342   5.256330   6.836300
    35  H    8.039911   7.588693   7.117186   6.300174   7.860196
    36  H    6.453592   6.148169   5.657660   5.020110   6.305189
    37  H    6.728047   6.246254   6.038954   5.383408   6.996192
    38  C    7.045635   6.255686   5.573910   4.515721   6.361155
    39  H    6.115108   5.223875   4.534508   3.466175   5.397657
    40  H    7.762990   6.854927   6.256419   5.145000   7.147810
    41  C    7.795358   7.040243   6.081087   4.927580   6.571673
    42  H    8.744999   8.055279   7.140199   6.014287   7.616779
    43  H    7.322477   6.720588   5.689090   4.654881   6.001422
    44  C    8.239989   7.278495   6.166653   4.854430   6.585010
    45  O    7.655842   6.624775   5.378850   4.042726   5.665327
    46  N    9.481900   8.446271   7.370133   6.020331   7.827701
    47  H    9.950681   8.824112   7.700147   6.321112   8.111208
    48  H   10.072396   9.089423   8.094661   6.774188   8.613195
    49  Zn   6.692780   5.721280   4.280221   3.128538   4.180894
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351401   0.000000
     8  C    5.410681   6.161396   0.000000
     9  C    5.688967   6.142678   1.551838   0.000000
    10  C    4.696386   4.963688   2.546327   1.506374   0.000000
    11  C    3.628415   3.702952   3.293928   2.640088   1.386083
    12  N    5.128689   5.281836   3.639652   2.564387   1.402043
    13  C    4.519421   4.415836   4.634610   3.704443   2.263141
    14  N    3.509909   3.269514   4.505305   3.769042   2.285340
    15  H    4.343301   4.688107   7.782113   8.485911   8.002967
    16  H    5.385459   5.713332   9.298158  10.056207   9.507552
    17  H    4.214683   4.902364   7.876091   8.740421   8.248976
    18  H    4.363518   4.124026   9.120458   9.516110   8.656586
    19  H    4.147141   4.281518   9.106855   9.646008   8.786637
    20  H    3.239867   2.186399   8.108283   8.068534   6.917042
    21  H    2.118005   3.189660   6.137985   6.873051   6.225473
    22  H    1.078143   2.170785   4.578929   4.896184   3.950883
    23  H    5.212043   6.102534   1.096404   2.203300   2.828582
    24  H    4.783949   5.547664   1.096711   2.200705   2.827717
    25  H    6.415855   7.196255   1.095123   2.181825   3.482964
    26  H    6.199093   6.523031   2.174439   1.097056   2.136541
    27  H    6.543885   7.006138   2.180957   1.097661   2.140548
    28  H    3.365147   3.438597   3.413242   3.065335   2.219148
    29  H    6.022328   6.234254   3.954979   2.849766   2.150707
    30  H    5.084607   4.869264   5.618074   4.679201   3.296990
    31  O    4.104095   3.237446   7.653364   7.099437   5.609989
    32  H    5.038691   4.075370   8.437576   7.763750   6.259114
    33  H    4.034003   3.359426   7.910826   7.502900   6.048369
    34  C    6.645563   5.707041   9.108043   8.746793   7.970049
    35  H    7.597456   6.654095   9.622781   9.154056   8.442588
    36  H    6.144331   5.379222   8.248411   7.989220   7.335629
    37  H    6.999061   6.079101   9.858638   9.611872   8.831730
    38  C    5.977329   4.845121   8.870030   8.380834   7.386435
    39  H    5.097070   3.944801   8.549676   8.189342   7.134261
    40  H    6.775166   5.556948   9.878654   9.327227   8.267333
    41  C    5.891247   4.800197   8.025067   7.319703   6.311529
    42  H    6.926170   5.872107   8.573878   7.765280   6.859464
    43  H    5.290861   4.370792   7.001347   6.352450   5.436958
    44  C    5.720462   4.521592   8.139075   7.312002   6.094050
    45  O    4.693796   3.495185   7.481590   6.728928   5.386153
    46  N    6.935727   5.707523   9.222556   8.262453   7.030420
    47  H    7.153628   5.925151   9.542100   8.536298   7.223767
    48  H    7.777300   6.554728   9.858226   8.869223   7.726673
    49  Zn   3.005359   2.036185   6.181305   5.655831   4.240239
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.205855   0.000000
    13  C    2.212961   1.364953   0.000000
    14  N    1.409320   2.213875   1.349026   0.000000
    15  H    6.917015   8.906120   8.526400   7.311680   0.000000
    16  H    8.415146  10.296939   9.817929   8.648403   1.770851
    17  H    7.286519   9.017264   8.646779   7.582624   1.782862
    18  H    7.386856   9.257011   8.515591   7.300489   2.568194
    19  H    7.637240   9.267413   8.542595   7.478064   3.098252
    20  H    5.565271   7.267953   6.300798   5.109842   4.406933
    21  H    5.332090   6.833386   6.446195   5.509705   3.160832
    22  H    3.110517   4.342757   3.904898   3.098939   5.106309
    23  H    3.582672   3.611176   4.555546   4.569494   7.876378
    24  H    3.101815   4.090499   4.843517   4.402029   6.759312
    25  H    4.309157   4.531877   5.629094   5.554211   8.427627
    26  H    2.980871   3.269617   4.300716   4.203534   8.621548
    27  H    3.478163   2.656410   3.982318   4.382417   9.523691
    28  H    1.078285   3.262447   3.238210   2.184840   6.064295
    29  H    3.187991   1.014857   2.120024   3.188224   9.833022
    30  H    3.262748   2.164635   1.078207   2.169475   9.242421
    31  O    4.691761   5.109629   3.770022   3.379115   7.855728
    32  H    5.380148   5.666881   4.302263   4.028637   8.625365
    33  H    5.182880   5.522367   4.236797   3.925877   7.828326
    34  C    6.733479   8.686412   8.061207   6.817713   6.310429
    35  H    7.289596   9.154727   8.585390   7.408440   7.312656
    36  H    6.135077   8.186625   7.694442   6.420402   5.663551
    37  H    7.553340   9.556424   8.888268   7.610824   6.093553
    38  C    6.102934   7.889038   7.084260   5.894184   6.533883
    39  H    5.783446   7.619163   6.751674   5.509814   5.703706
    40  H    6.995126   8.651744   7.753540   6.635700   7.335337
    41  C    5.142307   6.743110   6.000875   4.925106   7.245510
    42  H    5.812800   7.295608   6.647202   5.674425   8.131364
    43  H    4.274216   6.028835   5.436736   4.295875   6.699300
    44  C    4.965990   6.212549   5.258063   4.351269   7.854634
    45  O    4.217584   5.388451   4.299493   3.377415   7.384657
    46  N    6.028657   6.972241   5.981990   5.294329   9.130177
    47  H    6.293386   6.968392   5.884098   5.370678   9.687804
    48  H    6.756363   7.740153   6.835465   6.144470   9.657188
    49  Zn   3.043552   4.214846   3.081699   2.034914   6.544285
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.758066   0.000000
    18  H    2.481545   3.105095   0.000000
    19  H    2.509871   2.528563   1.756149   0.000000
    20  H    5.093570   4.984119   2.833854   3.612229   0.000000
    21  H    3.889145   2.361797   3.839516   3.143101   4.220275
    22  H    6.200601   4.845783   5.401304   5.066370   4.252057
    23  H    9.263718   7.726586   9.129035   8.908190   8.160312
    24  H    8.317139   6.958332   8.204390   8.276876   7.368977
    25  H    9.954809   8.538113   9.958212   9.959494   9.090258
    26  H   10.276042   9.081517   9.720381  10.032830   8.276478
    27  H   11.059805   9.689427  10.514927  10.567123   8.989658
    28  H    7.645828   6.610855   6.707214   7.109746   5.109028
    29  H   11.206585   9.868487  10.221114  10.158811   8.241686
    30  H   10.428117   9.283466   8.988834   8.941221   6.637979
    31  O    8.662668   7.915885   6.722110   6.721570   4.143968
    32  H    9.400947   8.759733   7.331403   7.423023   4.657577
    33  H    8.480237   7.679108   6.625259   6.383379   4.288126
    34  C    7.499304   7.844491   5.864683   7.438819   4.699273
    35  H    8.529018   8.883060   6.950339   8.534692   5.738481
    36  H    7.017270   7.236257   5.645160   7.163591   4.676764
    37  H    7.089161   7.671433   5.477156   7.153055   4.739662
    38  C    7.658028   7.836657   5.681072   7.084561   3.844104
    39  H    6.748767   6.897144   4.673145   6.017076   2.753361
    40  H    8.301262   8.601427   6.180467   7.592320   4.314947
    41  C    8.551109   8.437498   6.663071   7.872238   4.474876
    42  H    9.469384   9.407076   7.636165   8.912568   5.544154
    43  H    8.144220   7.879294   6.476141   7.612680   4.433149
    44  C    9.051507   8.800502   6.984835   7.961608   4.390673
    45  O    8.533389   8.105619   6.484933   7.219399   3.741515
    46  N   10.257828  10.067071   8.091337   9.067521   5.458222
    47  H   10.743613  10.486859   8.517547   9.349499   5.777259
    48  H   10.802134  10.716334   8.653924   9.756543   6.154715
    49  Zn   7.677771   6.911726   5.901273   6.221932   3.351137
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.558191   0.000000
    23  H    5.847778   4.260713   0.000000
    24  H    5.374769   4.093067   1.780940   0.000000
    25  H    6.961226   5.604550   1.772280   1.769622   0.000000
    26  H    7.383846   5.538375   3.094626   2.532860   2.494988
    27  H    7.745176   5.675324   2.549875   3.097571   2.499057
    28  H    4.883124   3.066797   3.857226   2.882950   4.359080
    29  H    7.649457   5.170281   3.833875   4.619552   4.698453
    30  H    7.046917   4.526037   5.438809   5.878526   6.595046
    31  O    6.034831   4.278836   7.473795   7.444623   8.741926
    32  H    6.960057   5.242411   8.299143   8.260237   9.515355
    33  H    5.779721   4.200642   7.607101   7.706560   9.004542
    34  C    7.625939   7.364081   9.699916   8.296226   9.820562
    35  H    8.643774   8.250700  10.292675   8.856244  10.278482
    36  H    7.017591   6.801666   8.877153   7.392864   8.911221
    37  H    7.751349   7.818446  10.405726   8.989000  10.572737
    38  C    7.266658   6.692489   9.352001   8.156460   9.699916
    39  H    6.320857   5.901532   8.927151   7.803711   9.432130
    40  H    8.082711   7.522931  10.332440   9.197547  10.729223
    41  C    7.480586   6.389105   8.557186   7.448724   8.847992
    42  H    8.502890   7.369146   9.193517   8.039403   9.323908
    43  H    6.847342   5.698689   7.578222   6.399099   7.797542
    44  C    7.551363   6.148498   8.530386   7.701251   9.053961
    45  O    6.636955   5.077127   7.732383   7.082722   8.470117
    46  N    8.808760   7.331032   9.610973   8.869084  10.123902
    47  H    9.098968   7.497258   9.842309   9.269624  10.478789
    48  H    9.586736   8.195160  10.324948   9.484263  10.707115
    49  Zn   5.088984   3.228636   6.223960   5.814990   7.244243
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756025   0.000000
    28  H    3.168353   4.070564   0.000000
    29  H    3.597534   2.525680   4.219524   0.000000
    30  H    5.293168   4.810736   4.250422   2.560439   0.000000
    31  O    7.582185   7.618653   5.096879   5.824159   3.441999
    32  H    8.189708   8.235318   5.806878   6.321450   3.824159
    33  H    8.084901   8.001162   5.586642   6.187509   3.870059
    34  C    8.344159   9.727314   5.969736   9.652325   8.632635
    35  H    8.644984  10.095204   6.561896  10.082138   9.149354
    36  H    7.562016   9.004529   5.271334   9.155413   8.377111
    37  H    9.250739  10.620236   6.752817  10.541199   9.439090
    38  C    8.111889   9.302291   5.521701   8.849055   7.518431
    39  H    8.048949   9.134671   5.195392   8.606458   7.176665
    40  H    9.071830  10.210108   6.498515   9.587468   8.067769
    41  C    7.004960   8.161345   4.712877   7.653329   6.442776
    42  H    7.323552   8.559008   5.407751   8.147878   7.079272
    43  H    6.011073   7.240499   3.740839   6.960533   6.033912
    44  C    7.165912   8.041550   4.831148   7.074320   5.478945
    45  O    6.769358   7.442076   4.216887   6.271990   4.471696
    46  N    8.093080   8.890433   6.019860   7.735913   6.017174
    47  H    8.465295   9.081744   6.436131   7.664612   5.737402
    48  H    8.592339   9.500155   6.676680   8.485773   6.909631
    49  Zn   5.972342   6.373734   3.199056   5.143436   3.370627
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976593   0.000000
    33  H    0.977045   1.614387   0.000000
    34  C    7.244439   7.428177   7.901262   0.000000
    35  H    7.964763   8.069618   8.689717   1.096671   0.000000
    36  H    7.284169   7.595830   7.912541   1.097906   1.775298
    37  H    7.759139   7.947901   8.331502   1.095710   1.768397
    38  C    5.877367   5.972506   6.571833   1.542382   2.194469
    39  H    5.248321   5.449981   5.836023   2.178598   3.097241
    40  H    6.162325   6.098944   6.856192   2.173319   2.535695
    41  C    5.405699   5.470779   6.237464   2.561039   2.823677
    42  H    6.307766   6.283008   7.183253   2.776789   2.592431
    43  H    5.405985   5.642273   6.204948   2.790778   3.155032
    44  C    4.236812   4.139562   5.135205   3.909593   4.230846
    45  O    2.996665   3.043639   3.889862   4.639725   5.172926
    46  N    4.791459   4.421883   5.712445   4.706851   4.804077
    47  H    4.424672   3.882886   5.332859   5.648143   5.794817
    48  H    5.803177   5.417095   6.718338   4.612506   4.487028
    49  Zn   2.061822   2.721915   2.726367   5.723169   6.451532
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773235   0.000000
    38  C    2.196573   2.181279   0.000000
    39  H    2.542874   2.514042   1.099411   0.000000
    40  H    3.094931   2.504529   1.098198   1.767484   0.000000
    41  C    2.827155   3.515502   1.561176   2.187308   2.187794
    42  H    3.140666   3.782138   2.182351   3.085597   2.531545
    43  H    2.610982   3.796562   2.185671   2.528609   3.087788
    44  C    4.230671   4.720851   2.549229   2.778502   2.787402
    45  O    4.785177   5.364870   3.259818   3.043723   3.628765
    46  N    5.218528   5.469061   3.371963   3.783260   3.199576
    47  H    6.154098   6.357152   4.241203   4.497314   4.003638
    48  H    5.232932   5.373135   3.470802   4.126939   3.140840
    49  Zn   5.558805   6.358509   4.560035   3.978887   5.154796
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096610   0.000000
    43  H    1.096448   1.768886   0.000000
    44  C    1.512360   2.151800   2.130801   0.000000
    45  O    2.458199   3.311729   2.645934   1.293017   0.000000
    46  N    2.457343   2.583718   3.270538   1.343387   2.273621
    47  H    3.396593   3.590118   4.123402   2.058128   2.507993
    48  H    2.636547   2.355457   3.560445   2.061814   3.199463
    49  Zn   3.953562   4.913850   3.650796   3.191770   1.964200
                   46         47         48         49
    46  N    0.000000
    47  H    1.015225   0.000000
    48  H    1.014203   1.737310   0.000000
    49  Zn   4.212167   4.279470   5.149146   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.329198   -4.702000    0.834676
      2          6           0        3.500744   -3.648775   -0.289338
      3          6           0        2.281488   -2.792608   -0.500682
      4          6           0        2.121616   -1.433679   -0.728869
      5          7           0        0.978527   -3.309993   -0.502280
      6          6           0        0.086028   -2.303529   -0.712911
      7          7           0        0.750036   -1.135615   -0.859047
      8          6           0       -4.458663   -2.289603    2.223252
      9          6           0       -4.680651   -0.771792    1.988368
     10          6           0       -3.799444   -0.216225    0.900258
     11          6           0       -2.420803   -0.144037    0.776314
     12          7           0       -4.290491    0.336812   -0.290854
     13          6           0       -3.248764    0.724213   -1.083207
     14          7           0       -2.085658    0.442305   -0.460644
     15          1           0        3.063994   -4.234732    1.790372
     16          1           0        4.268324   -5.246026    0.976254
     17          1           0        2.566280   -5.453162    0.587748
     18          1           0        4.344694   -2.990411   -0.055458
     19          1           0        3.758898   -4.159192   -1.227999
     20          1           0        2.887589   -0.678988   -0.807053
     21          1           0        0.742375   -4.285031   -0.354019
     22          1           0       -0.982805   -2.438877   -0.753780
     23          1           0       -4.679262   -2.871440    1.320531
     24          1           0       -3.426209   -2.497107    2.529447
     25          1           0       -5.119711   -2.642476    3.021870
     26          1           0       -4.487074   -0.231051    2.923066
     27          1           0       -5.733581   -0.587720    1.738738
     28          1           0       -1.672885   -0.460503    1.485656
     29          1           0       -5.273261    0.437006   -0.523362
     30          1           0       -3.359978    1.187856   -2.050262
     31          8           0       -0.098709    1.004125   -3.135492
     32          1           0        0.100198    1.877088   -3.525500
     33          1           0       -0.026364    0.291192   -3.799653
     34          6           0        3.571627    1.929580    3.041405
     35          1           0        3.569487    2.805826    3.700856
     36          1           0        2.923123    1.165834    3.490328
     37          1           0        4.593204    1.533893    3.021579
     38          6           0        3.109377    2.296678    1.616447
     39          1           0        3.146913    1.408915    0.969012
     40          1           0        3.794653    3.039057    1.185971
     41          6           0        1.657717    2.871045    1.623831
     42          1           0        1.623385    3.753366    2.274127
     43          1           0        0.972718    2.124761    2.043397
     44          6           0        1.181846    3.230562    0.234038
     45          8           0        0.700261    2.347976   -0.578989
     46          7           0        1.297913    4.504402   -0.176508
     47          1           0        1.015912    4.778136   -1.112578
     48          1           0        1.667325    5.224307    0.434949
     49         30           0       -0.167685    0.665610   -1.102819
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1967679      0.1694655      0.1225493
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1927.2822446556 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12406 LenP2D=   47676.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.83D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999983   -0.000617    0.001544   -0.005552 Ang=  -0.66 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08909554     A.U. after   11 cycles
            NFock= 11  Conv=0.49D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12406 LenP2D=   47676.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000039400    0.000076643    0.000273783
      3        6          -0.000261537   -0.000858748   -0.000819699
      4        6          -0.000102245    0.000571027    0.000544178
      5        7           0.000170371    0.000280399    0.000133834
      6        6          -0.000231195    0.000339402   -0.000677929
      7        7           0.000387659   -0.000590444    0.001179747
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000179624    0.000155055    0.000140816
     10        6           0.000269648    0.000364890   -0.000434701
     11        6          -0.000071865   -0.000115329    0.000303171
     12        7          -0.000045506   -0.000583507   -0.000182652
     13        6           0.000318668   -0.000242667    0.000277555
     14        7          -0.000436432    0.000246326   -0.000115575
     15        1          -0.000012716    0.000075627   -0.000039159
     16        1          -0.000061026   -0.000021067    0.000035598
     17        1           0.000100429   -0.000050216   -0.000028212
     18        1          -0.000011028    0.000175324   -0.000016161
     19        1           0.000011733    0.000027980   -0.000144704
     20        1           0.000243496   -0.000050864    0.000013041
     21        1          -0.000035474    0.000008979    0.000090679
     22        1           0.000097805   -0.000190553    0.000086709
     23        1          -0.000001344   -0.000018826   -0.000019898
     24        1          -0.000085703    0.000024895    0.000045246
     25        1          -0.000054793    0.000011737   -0.000019855
     26        1           0.000064621   -0.000124827   -0.000078205
     27        1          -0.000016232    0.000178357    0.000010583
     28        1          -0.000053010   -0.000054968   -0.000058336
     29        1           0.000089482   -0.000128717    0.000033908
     30        1           0.000050743    0.000259288   -0.000030217
     31        8          -0.001196312    0.000374611   -0.000167795
     32        1           0.000424463   -0.000065200   -0.000174872
     33        1           0.000611827   -0.000201720   -0.000768563
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000019870   -0.000124615    0.000054984
     36        1          -0.000033726   -0.000094142    0.000015954
     37        1          -0.000001378   -0.000032910    0.000066767
     38        6          -0.000279327    0.000028570    0.000093298
     39        1           0.000032495   -0.000046063    0.000088699
     40        1          -0.000052292    0.000021574   -0.000079617
     41        6           0.000467735   -0.000082019   -0.000001035
     42        1          -0.000058483    0.000050795    0.000040775
     43        1          -0.000146359   -0.000015876   -0.000046704
     44        6           0.000876638    0.002081840   -0.000707717
     45        8          -0.000589484   -0.001949700    0.000782014
     46        7           0.000051034   -0.000884780    0.000041351
     47        1          -0.000219500    0.000052205   -0.000095629
     48        1          -0.000100746    0.000067185   -0.000043158
     49       30          -0.000052015    0.000975072    0.000577306
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002081840 RMS     0.000390476

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001601273 RMS     0.000206173
 Search for a local minimum.
 Step number  18 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   17   18
 DE= -1.63D-04 DEPred=-1.67D-04 R= 9.71D-01
 TightC=F SS=  1.41D+00  RLast= 3.44D-01 DXNew= 5.0454D+00 1.0320D+00
 Trust test= 9.71D-01 RLast= 3.44D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00051   0.00136   0.00230   0.00233   0.00235
     Eigenvalues ---    0.00248   0.00489   0.00618   0.00826   0.01037
     Eigenvalues ---    0.01378   0.01457   0.01569   0.01786   0.01901
     Eigenvalues ---    0.01930   0.01969   0.02080   0.02168   0.02270
     Eigenvalues ---    0.02304   0.02410   0.02518   0.02796   0.03231
     Eigenvalues ---    0.03294   0.03467   0.03613   0.03893   0.04003
     Eigenvalues ---    0.04078   0.04333   0.04456   0.04706   0.04816
     Eigenvalues ---    0.05048   0.05276   0.05339   0.05353   0.05373
     Eigenvalues ---    0.05386   0.05421   0.05494   0.05566   0.05570
     Eigenvalues ---    0.07101   0.07956   0.08038   0.09176   0.09417
     Eigenvalues ---    0.09576   0.11169   0.11923   0.12450   0.12800
     Eigenvalues ---    0.12921   0.12976   0.13140   0.14664   0.15802
     Eigenvalues ---    0.15899   0.15990   0.15995   0.15999   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16003   0.16003   0.16007   0.16013   0.16031
     Eigenvalues ---    0.16046   0.16066   0.16165   0.16438   0.18519
     Eigenvalues ---    0.20740   0.22035   0.22119   0.22300   0.22806
     Eigenvalues ---    0.23109   0.23613   0.24263   0.24852   0.25085
     Eigenvalues ---    0.25405   0.25669   0.27249   0.27449   0.27798
     Eigenvalues ---    0.28398   0.30388   0.31963   0.32104   0.33459
     Eigenvalues ---    0.33579   0.33860   0.33871   0.33903   0.33935
     Eigenvalues ---    0.33963   0.33967   0.33982   0.34046   0.34085
     Eigenvalues ---    0.34123   0.34167   0.34176   0.34189   0.34218
     Eigenvalues ---    0.34227   0.36184   0.36269   0.36343   0.36422
     Eigenvalues ---    0.39570   0.40377   0.42700   0.43124   0.44953
     Eigenvalues ---    0.45095   0.45134   0.45172   0.45514   0.45744
     Eigenvalues ---    0.50237   0.50807   0.51358   0.51824   0.53463
     Eigenvalues ---    0.53685   0.56603   0.713391000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    18   17   16   15   14
 RFO step:  Lambda=-3.16288504D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.49426   -0.31667   -0.02432   -0.11246   -0.04081
 Iteration  1 RMS(Cart)=  0.10571518 RMS(Int)=  0.00321607
 Iteration  2 RMS(Cart)=  0.00580860 RMS(Int)=  0.00022030
 Iteration  3 RMS(Cart)=  0.00002513 RMS(Int)=  0.00022014
 New curvilinear step failed, DQL= 1.43D-05 SP=-1.18D-04.
 ITry= 1 IFail=1 DXMaxC= 6.26D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09956800 RMS(Int)=  0.00288037
 Iteration  2 RMS(Cart)=  0.00518955 RMS(Int)=  0.00020476
 Iteration  3 RMS(Cart)=  0.00001984 RMS(Int)=  0.00020465
 Iteration  4 RMS(Cart)=  0.00000248 RMS(Int)=  0.00020465
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00020465
 ITry= 2 IFail=0 DXMaxC= 5.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00004   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25069   0.00010   0.00000   0.00000   0.00000   6.25069
    Z1        3.45364  -0.00002   0.00000   0.00000   0.00000   3.45364
    X8        7.77061  -0.00015   0.00000   0.00000   0.00000   7.77061
    Y8        4.32173   0.00005   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352  -0.00010   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852  -0.00007   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216  -0.00022   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00030   0.00000   0.00000   0.00000   4.72043
    R1        2.92884  -0.00006   0.00086   0.00000   0.00065   2.92949
    R2        2.07184  -0.00008  -0.00001  -0.00014  -0.00034   2.07150
    R3        2.06834   0.00006  -0.00001   0.00007   0.00021   2.06855
    R4        2.07635   0.00001  -0.00018   0.00002   0.00001   2.07635
    R5        2.84357   0.00014  -0.00051   0.00043  -0.00030   2.84326
    R6        2.07043  -0.00013  -0.00002  -0.00032  -0.00031   2.07012
    R7        2.07720   0.00012  -0.00007   0.00025   0.00015   2.07735
    R8        2.62142  -0.00053   0.00051  -0.00089  -0.00056   2.62086
    R9        2.64926   0.00034  -0.00036   0.00062   0.00027   2.64953
   R10        2.66379  -0.00004  -0.00024  -0.00035  -0.00073   2.66306
   R11        2.03739  -0.00010   0.00000  -0.00026  -0.00023   2.03715
   R12        2.57301   0.00009   0.00029   0.00047   0.00077   2.57377
   R13        1.91642   0.00004   0.00010   0.00008   0.00018   1.91659
   R14        2.55378  -0.00007   0.00056   0.00014   0.00066   2.55443
   R15        2.03739   0.00003   0.00018   0.00034   0.00049   2.03788
   R16        3.84783  -0.00015   0.00082  -0.00156  -0.00083   3.84700
   R17        2.93255   0.00001  -0.00108  -0.00094  -0.00177   2.93078
   R18        2.07190   0.00000  -0.00017  -0.00013  -0.00038   2.07153
   R19        2.07248   0.00009   0.00000   0.00026   0.00030   2.07278
   R20        2.06948  -0.00004  -0.00003  -0.00016  -0.00023   2.06925
   R21        2.84663   0.00013   0.00051   0.00075   0.00127   2.84791
   R22        2.07314   0.00003   0.00041   0.00047   0.00084   2.07398
   R23        2.07428   0.00000   0.00005   0.00011   0.00015   2.07443
   R24        2.61932   0.00019   0.00000   0.00051   0.00052   2.61983
   R25        2.64948   0.00003   0.00031   0.00005   0.00034   2.64982
   R26        2.66323   0.00003   0.00055   0.00026   0.00087   2.66410
   R27        2.03766   0.00000  -0.00006  -0.00004  -0.00010   2.03756
   R28        2.57939  -0.00020  -0.00052  -0.00084  -0.00128   2.57810
   R29        1.91780   0.00006   0.00002   0.00012   0.00012   1.91793
   R30        2.54929   0.00027   0.00004   0.00061   0.00060   2.54989
   R31        2.03752  -0.00001   0.00004  -0.00008  -0.00004   2.03748
   R32        3.84543  -0.00003  -0.00723  -0.00377  -0.01055   3.83488
   R33        1.84549   0.00014  -0.00036   0.00013  -0.00025   1.84525
   R34        1.84635   0.00006   0.00000   0.00014   0.00012   1.84647
   R35        3.89628   0.00112  -0.00214   0.00997   0.00683   3.90311
   R36        2.07241   0.00013  -0.00017   0.00024   0.00022   2.07263
   R37        2.07474  -0.00007   0.00012  -0.00026  -0.00011   2.07463
   R38        2.07059   0.00000   0.00001   0.00009  -0.00009   2.07050
   R39        2.91468  -0.00016   0.00021  -0.00052  -0.00024   2.91444
   R40        2.07759  -0.00008   0.00005  -0.00003   0.00002   2.07761
   R41        2.07529   0.00005  -0.00007   0.00003  -0.00004   2.07525
   R42        2.95019   0.00027  -0.00073   0.00188   0.00115   2.95135
   R43        2.07229  -0.00004   0.00010  -0.00005   0.00006   2.07235
   R44        2.07199  -0.00011   0.00021  -0.00073  -0.00045   2.07154
   R45        2.85795  -0.00006  -0.00006  -0.00017  -0.00020   2.85775
   R46        2.44345  -0.00160   0.00118  -0.00134  -0.00015   2.44330
   R47        2.53863   0.00068  -0.00004   0.00078   0.00066   2.53929
   R48        3.71180   0.00068   0.00195   0.00305   0.00461   3.71641
   R49        1.91850   0.00003  -0.00013  -0.00001  -0.00014   1.91836
   R50        1.91657  -0.00006   0.00004  -0.00010  -0.00005   1.91651
    A1        1.94908   0.00005  -0.00054   0.00006  -0.00030   1.94878
    A2        1.91411   0.00002  -0.00002   0.00046   0.00037   1.91448
    A3        1.95891  -0.00009  -0.00026  -0.00067  -0.00089   1.95802
    A4        1.88245  -0.00003   0.00065  -0.00003   0.00065   1.88310
    A5        1.89580  -0.00002  -0.00071  -0.00040  -0.00105   1.89475
    A6        1.85984   0.00007   0.00099   0.00063   0.00135   1.86119
    A7        1.98103  -0.00007   0.00069   0.00040   0.00070   1.98173
    A8        1.91643  -0.00005   0.00019  -0.00075  -0.00054   1.91589
    A9        1.90683   0.00011  -0.00060   0.00079   0.00038   1.90722
   A10        1.88833   0.00013  -0.00070   0.00049  -0.00016   1.88817
   A11        1.91194  -0.00008   0.00004  -0.00070  -0.00050   1.91144
   A12        1.85502  -0.00003   0.00036  -0.00028   0.00007   1.85509
   A13        2.31023   0.00042  -0.00161   0.00044  -0.00143   2.30880
   A14        2.14510  -0.00037   0.00145  -0.00027   0.00140   2.14650
   A15        1.82785  -0.00005   0.00015  -0.00018   0.00003   1.82788
   A16        1.91184   0.00021  -0.00003   0.00063   0.00055   1.91239
   A17        2.23417   0.00012  -0.00044   0.00080   0.00027   2.23444
   A18        2.13717  -0.00033   0.00047  -0.00143  -0.00083   2.13634
   A19        1.91409  -0.00009  -0.00002  -0.00022  -0.00026   1.91383
   A20        2.17862   0.00000   0.00080   0.00003   0.00085   2.17947
   A21        2.19036   0.00009  -0.00073   0.00011  -0.00061   2.18974
   A22        1.91079  -0.00005  -0.00004  -0.00013  -0.00028   1.91051
   A23        2.16868   0.00019  -0.00106   0.00044  -0.00060   2.16808
   A24        2.20371  -0.00014   0.00110  -0.00032   0.00088   2.20459
   A25        1.86018  -0.00002  -0.00004  -0.00015  -0.00007   1.86011
   A26        2.26094  -0.00022   0.00175  -0.00273  -0.00130   2.25964
   A27        2.16035   0.00026  -0.00188   0.00299   0.00124   2.16159
   A28        1.94512  -0.00005  -0.00016  -0.00065  -0.00075   1.94436
   A29        1.94119   0.00005   0.00056   0.00097   0.00134   1.94253
   A30        1.91685   0.00006  -0.00015  -0.00006  -0.00021   1.91663
   A31        1.89534  -0.00001  -0.00005   0.00003  -0.00001   1.89534
   A32        1.88386   0.00000   0.00042   0.00051   0.00098   1.88484
   A33        1.87936  -0.00004  -0.00064  -0.00081  -0.00137   1.87799
   A34        1.96749   0.00011   0.00183   0.00196   0.00370   1.97119
   A35        1.90487   0.00003  -0.00054   0.00025  -0.00028   1.90459
   A36        1.91310  -0.00010  -0.00020  -0.00114  -0.00133   1.91177
   A37        1.90755  -0.00011   0.00057  -0.00026   0.00030   1.90785
   A38        1.91243   0.00003  -0.00152  -0.00083  -0.00229   1.91014
   A39        1.85497   0.00003  -0.00026  -0.00008  -0.00032   1.85465
   A40        2.29915  -0.00036   0.00218   0.00013   0.00231   2.30146
   A41        2.15827   0.00030  -0.00179  -0.00009  -0.00203   2.15624
   A42        1.82538   0.00006  -0.00010   0.00024   0.00004   1.82543
   A43        1.91419  -0.00003  -0.00036  -0.00033  -0.00058   1.91360
   A44        2.23418   0.00011   0.00057   0.00104   0.00147   2.23565
   A45        2.13477  -0.00008  -0.00022  -0.00071  -0.00090   2.13387
   A46        1.91539  -0.00004   0.00046  -0.00006   0.00044   1.91583
   A47        2.18064   0.00000  -0.00029  -0.00012  -0.00044   2.18021
   A48        2.18713   0.00004  -0.00014   0.00021   0.00001   2.18715
   A49        1.90796   0.00014  -0.00035   0.00040   0.00007   1.90802
   A50        2.16999  -0.00018   0.00082  -0.00064   0.00021   2.17020
   A51        2.20521   0.00004  -0.00045   0.00025  -0.00026   2.20495
   A52        1.86185  -0.00012   0.00036  -0.00022   0.00004   1.86189
   A53        2.14931  -0.00006   0.00198   0.00614   0.00736   2.15666
   A54        2.27060   0.00018  -0.00157  -0.00504  -0.00635   2.26425
   A55        1.94519  -0.00052   0.00095  -0.00112  -0.00061   1.94458
   A56        2.14991  -0.00035   0.00295   0.00548   0.00735   2.15726
   A57        2.15655   0.00102  -0.01000  -0.00100  -0.01143   2.14513
   A58        1.88472  -0.00004   0.00023  -0.00021  -0.00008   1.88464
   A59        1.87679  -0.00006   0.00006  -0.00031  -0.00020   1.87659
   A60        1.94420  -0.00002   0.00047  -0.00013   0.00025   1.94445
   A61        1.88273  -0.00005   0.00010  -0.00001   0.00021   1.88294
   A62        1.94583   0.00008  -0.00047   0.00034  -0.00018   1.94565
   A63        1.92693   0.00008  -0.00037   0.00029  -0.00001   1.92693
   A64        1.91946   0.00003   0.00009  -0.00028  -0.00039   1.91907
   A65        1.91349  -0.00003  -0.00011  -0.00014  -0.00032   1.91317
   A66        1.94107  -0.00001   0.00008   0.00076   0.00124   1.94231
   A67        1.86891  -0.00001   0.00007  -0.00028  -0.00012   1.86879
   A68        1.90881  -0.00002   0.00031  -0.00042  -0.00019   1.90862
   A69        1.91068   0.00004  -0.00045   0.00033  -0.00028   1.91040
   A70        1.90491   0.00002  -0.00043  -0.00043  -0.00062   1.90429
   A71        1.90956  -0.00002   0.00040   0.00005   0.00054   1.91010
   A72        1.95594  -0.00021   0.00084  -0.00333  -0.00271   1.95324
   A73        1.87670   0.00000  -0.00017   0.00093   0.00060   1.87730
   A74        1.92179   0.00005  -0.00047   0.00064   0.00030   1.92209
   A75        1.89322   0.00017  -0.00019   0.00233   0.00203   1.89525
   A76        2.13265   0.00006   0.00002   0.00042  -0.00012   2.13253
   A77        2.07038  -0.00054   0.00024  -0.00151  -0.00088   2.06950
   A78        2.07975   0.00047  -0.00017   0.00096   0.00095   2.08070
   A79        2.11000  -0.00004   0.00053   0.00000   0.00052   2.11052
   A80        2.11800   0.00000   0.00002  -0.00004  -0.00002   2.11797
   A81        2.05519   0.00003  -0.00055   0.00005  -0.00051   2.05468
   A82        1.86497   0.00001   0.01289   0.00848   0.02039   1.88536
   A83        1.82160   0.00037  -0.01308  -0.00105  -0.01369   1.80791
   A84        2.12538   0.00004  -0.00930  -0.01089  -0.02067   2.10472
   A85        1.93978  -0.00004   0.00372  -0.01880  -0.01320   1.92658
   A86        2.01122  -0.00013   0.00811   0.01487   0.02212   2.03333
   A87        1.67852  -0.00021  -0.00588   0.00135  -0.00505   1.67347
   A88        2.81944   0.00003  -0.01631  -0.00928  -0.02453   2.79491
   A89        3.44223  -0.00015  -0.01572   0.01000  -0.00561   3.43662
    D1       -0.99593  -0.00004  -0.00235  -0.00333  -0.00528  -1.00120
    D2        1.11995   0.00005  -0.00264  -0.00296  -0.00539   1.11455
    D3       -3.13521   0.00004  -0.00244  -0.00328  -0.00539  -3.14060
    D4       -3.08166  -0.00005  -0.00281  -0.00363  -0.00614  -3.08780
    D5       -0.96578   0.00003  -0.00310  -0.00326  -0.00625  -0.97204
    D6        1.06225   0.00003  -0.00290  -0.00357  -0.00626   1.05599
    D7        1.13784  -0.00010  -0.00387  -0.00430  -0.00751   1.13033
    D8       -3.02947  -0.00001  -0.00416  -0.00394  -0.00763  -3.03710
    D9       -1.00144  -0.00002  -0.00396  -0.00425  -0.00763  -1.00907
   D10        2.40850  -0.00005  -0.03547  -0.01183  -0.04643   2.36207
   D11       -0.73818  -0.00001  -0.03536  -0.01384  -0.04803  -0.78621
   D12        0.27695  -0.00004  -0.03566  -0.01150  -0.04609   0.23086
   D13       -2.86973   0.00000  -0.03555  -0.01350  -0.04769  -2.91742
   D14       -1.73823  -0.00003  -0.03573  -0.01106  -0.04581  -1.78404
   D15        1.39828   0.00001  -0.03562  -0.01306  -0.04742   1.35086
   D16       -3.14113  -0.00011  -0.00116   0.00044  -0.00053   3.14152
   D17        0.00360   0.00004   0.00034   0.00150   0.00170   0.00529
   D18        0.00488  -0.00015  -0.00126   0.00218   0.00085   0.00573
   D19       -3.13358   0.00001   0.00024   0.00324   0.00308  -3.13049
   D20        3.13888   0.00011   0.00193  -0.00413  -0.00193   3.13695
   D21        0.01253   0.00004  -0.00119   0.00110  -0.00027   0.01225
   D22       -0.00660   0.00014   0.00201  -0.00566  -0.00316  -0.00976
   D23       -3.13295   0.00007  -0.00111  -0.00043  -0.00151  -3.13446
   D24       -0.00147   0.00010   0.00009   0.00203   0.00173   0.00026
   D25        3.07815   0.00036  -0.00387   0.00411  -0.00050   3.07766
   D26        3.13719  -0.00004  -0.00132   0.00104  -0.00035   3.13685
   D27       -0.06637   0.00021  -0.00528   0.00313  -0.00257  -0.06894
   D28        0.00598  -0.00008  -0.00205   0.00721   0.00441   0.01039
   D29       -3.13611  -0.00005  -0.00252   0.00406   0.00125  -3.13486
   D30        3.13220  -0.00002   0.00112   0.00194   0.00276   3.13496
   D31       -0.00989   0.00001   0.00065  -0.00121  -0.00040  -0.01029
   D32       -0.00275  -0.00001   0.00120  -0.00561  -0.00373  -0.00648
   D33       -3.08686  -0.00023   0.00472  -0.00730  -0.00155  -3.08841
   D34        3.13935  -0.00004   0.00167  -0.00238  -0.00049   3.13886
   D35        0.05524  -0.00026   0.00519  -0.00407   0.00169   0.05694
   D36       -2.74295   0.00009   0.04620   0.04207   0.08422  -2.65873
   D37        1.48395  -0.00004   0.04216   0.06015   0.09681   1.58076
   D38       -0.38030  -0.00007   0.06434   0.06415   0.12168  -0.25861
   D39        0.32717   0.00037   0.04173   0.04433   0.08159   0.40876
   D40       -1.72912   0.00024   0.03769   0.06241   0.09418  -1.63494
   D41        2.68983   0.00022   0.05986   0.06641   0.11905   2.80887
   D42       -1.05612  -0.00002  -0.00039   0.00003  -0.00027  -1.05639
   D43        3.10402   0.00002  -0.00195  -0.00112  -0.00292   3.10109
   D44        1.07904   0.00002  -0.00122  -0.00052  -0.00164   1.07740
   D45        1.06161  -0.00003  -0.00017   0.00029   0.00013   1.06174
   D46       -1.06144   0.00000  -0.00173  -0.00086  -0.00252  -1.06396
   D47       -3.08642   0.00001  -0.00100  -0.00026  -0.00123  -3.08765
   D48        3.14029  -0.00002  -0.00071  -0.00015  -0.00087   3.13942
   D49        1.01724   0.00001  -0.00227  -0.00129  -0.00352   1.01372
   D50       -1.00774   0.00002  -0.00154  -0.00069  -0.00223  -1.00997
   D51       -1.06250   0.00005   0.04751   0.06016   0.10154  -0.96096
   D52        2.04468   0.00015   0.05706   0.07276   0.12242   2.16710
   D53        1.05903   0.00009   0.04844   0.06160   0.10387   1.16290
   D54       -2.11697   0.00019   0.05799   0.07420   0.12475  -1.99222
   D55        3.08515   0.00008   0.04760   0.06088   0.10236  -3.09567
   D56       -0.09085   0.00018   0.05715   0.07348   0.12325   0.03239
   D57        3.11429  -0.00011   0.01065   0.00756   0.01743   3.13172
   D58       -0.03835   0.00000   0.00937   0.00817   0.01672  -0.02163
   D59        0.00230  -0.00020   0.00250  -0.00327  -0.00052   0.00178
   D60        3.13283  -0.00009   0.00123  -0.00266  -0.00122   3.13161
   D61       -3.11893   0.00014  -0.01042  -0.00387  -0.01377  -3.13271
   D62        0.02797   0.00003  -0.01277  -0.00942  -0.02119   0.00678
   D63       -0.00387   0.00021  -0.00297   0.00584   0.00235  -0.00152
   D64       -3.14015   0.00010  -0.00532   0.00030  -0.00507   3.13797
   D65        0.00007   0.00012  -0.00116  -0.00042  -0.00149  -0.00141
   D66       -3.08927   0.00002  -0.01213  -0.01618  -0.02677  -3.11603
   D67       -3.13121   0.00002   0.00003  -0.00101  -0.00085  -3.13206
   D68        0.06263  -0.00008  -0.01094  -0.01676  -0.02613   0.03650
   D69        0.00410  -0.00015   0.00238  -0.00639  -0.00340   0.00070
   D70       -3.13088  -0.00017   0.00032  -0.00710  -0.00618  -3.13706
   D71        3.14036  -0.00004   0.00473  -0.00082   0.00405  -3.13878
   D72        0.00537  -0.00006   0.00267  -0.00153   0.00127   0.00665
   D73       -0.00254   0.00002  -0.00075   0.00413   0.00296   0.00042
   D74        3.08186   0.00011   0.01151   0.02185   0.03094   3.11279
   D75        3.13228   0.00004   0.00137   0.00486   0.00581   3.13809
   D76       -0.06651   0.00013   0.01363   0.02258   0.03378  -0.03273
   D77        0.85725  -0.00019  -0.05058  -0.06240  -0.10690   0.75035
   D78        2.83432   0.00023  -0.05717  -0.06829  -0.11859   2.71574
   D79       -1.56321  -0.00013  -0.05769  -0.06997  -0.12092  -1.68413
   D80       -2.21889  -0.00029  -0.06449  -0.08241  -0.13875  -2.35764
   D81       -0.24182   0.00012  -0.07108  -0.08831  -0.15044  -0.39226
   D82        1.64383  -0.00023  -0.07160  -0.08999  -0.15277   1.49106
   D83       -2.42419  -0.00022   0.03949  -0.00268   0.03723  -2.38696
   D84        1.85477  -0.00041   0.02975  -0.00333   0.02686   1.88162
   D85       -0.24143  -0.00015   0.02228  -0.01422   0.00911  -0.23232
   D86        0.42719   0.00037   0.00549   0.01229   0.01678   0.44397
   D87       -1.57704   0.00017  -0.00425   0.01163   0.00641  -1.57063
   D88        2.60995   0.00044  -0.01171   0.00074  -0.01134   2.59861
   D89        3.11433  -0.00002   0.00294  -0.00412  -0.00073   3.11360
   D90        1.06384  -0.00001   0.00286  -0.00353  -0.00016   1.06368
   D91       -1.05168  -0.00004   0.00345  -0.00434  -0.00041  -1.05209
   D92       -1.06212  -0.00003   0.00323  -0.00425  -0.00078  -1.06290
   D93       -3.11261  -0.00002   0.00316  -0.00366  -0.00021  -3.11282
   D94        1.05506  -0.00004   0.00374  -0.00447  -0.00046   1.05460
   D95        1.03037   0.00002   0.00280  -0.00384  -0.00063   1.02973
   D96       -1.02012   0.00003   0.00272  -0.00325  -0.00007  -1.02019
   D97       -3.13564   0.00000   0.00330  -0.00406  -0.00032  -3.13596
   D98        1.01369  -0.00005   0.00432  -0.01003  -0.00459   1.00909
   D99       -1.03544  -0.00005   0.00454  -0.01093  -0.00527  -1.04071
   D100      -3.13603  -0.00011   0.00397  -0.01175  -0.00644   3.14072
   D101       3.13708  -0.00004   0.00470  -0.01017  -0.00440   3.13268
   D102       1.08795  -0.00003   0.00492  -0.01107  -0.00507   1.08288
   D103      -1.01264  -0.00010   0.00435  -0.01189  -0.00624  -1.01888
   D104      -1.10347  -0.00004   0.00470  -0.01057  -0.00481  -1.10829
   D105       3.13058  -0.00003   0.00493  -0.01147  -0.00549   3.12509
   D106       1.02999  -0.00009   0.00436  -0.01229  -0.00666   1.02333
   D107       1.43274  -0.00006  -0.01114   0.02289   0.00937   1.44211
   D108      -1.67807   0.00011  -0.01408   0.02822   0.01120  -1.66686
   D109      -2.72662  -0.00015  -0.01145   0.02052   0.00696  -2.71967
   D110       0.44575   0.00003  -0.01439   0.02585   0.00879   0.45454
   D111      -0.67732  -0.00002  -0.01204   0.02337   0.00904  -0.66827
   D112       2.49506   0.00015  -0.01498   0.02870   0.01088   2.50594
   D113      -0.74021   0.00006  -0.03770  -0.05460  -0.08643  -0.82664
   D114       1.41695   0.00008  -0.01966  -0.03926  -0.05472   1.36223
   D115      -2.76581  -0.00022  -0.01822  -0.05169  -0.06419  -2.83000
   D116       2.49146  -0.00001  -0.02194  -0.06811  -0.08330   2.40816
   D117      -1.63457   0.00000  -0.00390  -0.05277  -0.05158  -1.68615
   D118       0.46585  -0.00029  -0.00247  -0.06519  -0.06106   0.40480
   D119       3.10861  -0.00028   0.00219  -0.01106  -0.00776   3.10085
   D120      -0.03463   0.00001   0.00289  -0.00435  -0.00102  -0.03564
   D121      -0.00315  -0.00011  -0.00066  -0.00589  -0.00596  -0.00911
   D122       3.13680   0.00018   0.00004   0.00083   0.00078   3.13758
         Item               Value     Threshold  Converged?
 Maximum Force            0.001603     0.000450     NO 
 RMS     Force            0.000208     0.000300     YES
 Maximum Displacement     0.591888     0.001800     NO 
 RMS     Displacement     0.099490     0.001200     NO 
 Predicted change in Energy=-1.390268D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062058    3.307724    1.827586
      2          6           0       -4.097833    2.504589    0.502117
      3          6           0       -2.749574    1.993140    0.072688
      4          6           0       -2.329058    0.763653   -0.412101
      5          7           0       -1.590576    2.781743    0.097873
      6          6           0       -0.528734    2.049611   -0.339699
      7          7           0       -0.943772    0.805583   -0.667363
      8          6           0        4.112027    2.286960    2.563082
      9          6           0        4.603114    0.918215    2.023943
     10          6           0        3.788703    0.419668    0.858018
     11          6           0        2.428331    0.199703    0.706411
     12          7           0        4.341990    0.080750   -0.385059
     13          6           0        3.354368   -0.323880   -1.234836
     14          7           0        2.165862   -0.264151   -0.598746
     15          1           0       -3.643761    2.714401    2.648942
     16          1           0       -5.078464    3.601375    2.108481
     17          1           0       -3.480778    4.235523    1.734990
     18          1           0       -4.771405    1.647011    0.606506
     19          1           0       -4.521794    3.134690   -0.292653
     20          1           0       -2.922955   -0.118098   -0.590761
     21          1           0       -1.551768    3.745752    0.410628
     22          1           0        0.479594    2.425554   -0.409600
     23          1           0        4.171199    3.064823    1.792956
     24          1           0        3.076668    2.226298    2.920115
     25          1           0        4.735695    2.598745    3.407389
     26          1           0        4.567393    0.178817    2.834204
     27          1           0        5.656765    0.997522    1.726352
     28          1           0        1.647340    0.333132    1.437736
     29          1           0        5.329212    0.131984   -0.614921
     30          1           0        3.519396   -0.641836   -2.251770
     31          8           0        0.248471   -0.528063   -3.347959
     32          1           0        0.181854   -1.298153   -3.944619
     33          1           0        0.034552    0.303778   -3.813819
     34          6           0       -2.877941   -3.551923    2.497945
     35          1           0       -2.686800   -4.551232    2.907564
     36          1           0       -2.326088   -2.824512    3.107532
     37          1           0       -3.947748   -3.346443    2.615252
     38          6           0       -2.473614   -3.465758    1.012129
     39          1           0       -2.701419   -2.464722    0.618731
     40          1           0       -3.063576   -4.183987    0.427249
     41          6           0       -0.952522   -3.763495    0.820283
     42          1           0       -0.728079   -4.758853    1.222170
     43          1           0       -0.363550   -3.035936    1.390764
     44          6           0       -0.540754   -3.683948   -0.632657
     45          8           0       -0.263466   -2.560465   -1.209364
     46          7           0       -0.499406   -4.818188   -1.351971
     47          1           0       -0.262043   -4.801716   -2.338845
     48          1           0       -0.707537   -5.717413   -0.931701
     49         30           0        0.303044   -0.678860   -1.288756
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550218   0.000000
     3  C    2.555468   1.504591   0.000000
     4  C    3.806808   2.644847   1.386900   0.000000
     5  N    3.062154   2.554714   1.402071   2.208646   0.000000
     6  C    4.331784   3.695149   2.259509   2.213616   1.361982
     7  N    4.712663   3.768608   2.284488   1.409232   2.215660
     8  C    8.270343   8.467393   7.305475   7.256705   6.232315
     9  C    8.990746   8.974353   7.682765   7.349368   6.748650
    10  C    8.421127   8.165232   6.770644   6.257678   5.924008
    11  C    7.282992   6.924236   5.516223   4.919538   4.815481
    12  N    9.270231   8.825683   7.359146   6.705965   6.536354
    13  C    8.807404   8.157975   6.658551   5.844738   5.989448
    14  N    7.578415   6.936260   5.450476   4.614707   4.886059
    15  H    1.096189   2.204328   2.820794   3.860550   3.275371
    16  H    1.094630   2.178299   3.486346   4.686709   4.108492
    17  H    1.098758   2.212886   2.885514   4.241502   2.892489
    18  H    2.179949   1.095462   2.119568   2.789792   3.415259
    19  H    2.176399   1.099286   2.139480   3.231745   2.978107
    20  H    4.345367   3.074607   2.219808   1.078015   3.264739
    21  H    2.915680   2.833955   2.149556   3.189667   1.014217
    22  H    5.139050   4.668010   3.293495   3.263503   2.161019
    23  H    8.236911   8.387909   7.211444   7.239544   6.012611
    24  H    7.302363   7.576122   6.489013   6.516507   5.482402
    25  H    8.966542   9.299499   8.216826   8.238131   7.141995
    26  H    9.234217   9.270059   8.028433   7.644709   7.223802
    27  H    9.990135   9.945964   8.625102   8.270493   7.639329
    28  H    6.449605   6.212699   4.894061   4.406698   4.274930
    29  H   10.210147   9.784999   8.318863   7.686952   7.443975
    30  H    9.471991   8.689423   7.186528   6.290008   6.584340
    31  O    7.751141   6.550604   5.200534   4.114784   5.119635
    32  H    8.517232   7.249140   5.963609   4.799417   6.010724
    33  H    7.591532   6.367690   5.070526   4.167712   4.907412
    34  C    6.993302   6.492519   6.053600   5.233912   6.894416
    35  H    8.051141   7.586949   7.132269   6.276636   7.928971
    36  H    6.500475   6.190847   5.709587   5.026207   6.405397
    37  H    6.701599   6.222736   6.034186   5.355176   7.031935
    38  C    7.004868   6.208320   5.546013   4.465114   6.375491
    39  H    6.052586   5.163102   4.491437   3.409350   5.388010
    40  H    7.686589   6.768482   6.195257   5.071802   7.127385
    41  C    7.790122   7.020191   6.076770   4.889651   6.615824
    42  H    8.749377   8.039360   7.141229   5.977629   7.672582
    43  H    7.356072   6.740325   5.720317   4.642243   6.084615
    44  C    8.205843   7.227621   6.132350   4.798732   6.590975
    45  O    7.621550   6.579234   5.344128   3.994003   5.657674
    46  N    9.425101   8.367161   7.313487   5.948776   7.813555
    47  H    9.877362   8.727339   7.627146   6.241652   8.075360
    48  H   10.015966   9.008400   8.039362   6.701010   8.606709
    49  Zn   6.682706   5.719204   4.279204   3.126872   4.181425
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351748   0.000000
     8  C    5.478973   6.179916   0.000000
     9  C    5.762181   6.166340   1.550903   0.000000
    10  C    4.767757   4.987187   2.549228   1.507048   0.000000
    11  C    3.641530   3.691263   3.261702   2.642316   1.386356
    12  N    5.253801   5.342691   3.689415   2.563752   1.402224
    13  C    4.638234   4.480147   4.670623   3.704296   2.263084
    14  N    3.561102   3.289204   4.504763   3.770502   2.285473
    15  H    4.367758   4.683098   7.768032   8.463324   7.982151
    16  H    5.394590   5.711169   9.295132  10.046863   9.503346
    17  H    4.218662   4.896140   7.882470   8.742845   8.256827
    18  H    4.365507   4.120864   9.118832   9.509042   8.651305
    19  H    4.138132   4.285719   9.133276   9.671780   8.818149
    20  H    3.239488   2.185456   8.076014   8.034446   6.887271
    21  H    2.118132   3.190034   6.232151   6.962781   6.307427
    22  H    1.078400   2.171800   4.695809   5.019723   4.071933
    23  H    5.260061   6.109031   1.096205   2.201779   2.831476
    24  H    4.863798   5.572465   1.096869   2.200965   2.832517
    25  H    6.485093   7.216327   1.095000   2.180752   3.484890
    26  H    6.288405   6.559477   2.173737   1.097501   2.137680
    27  H    6.605744   7.023802   2.179216   1.097739   2.139527
    28  H    3.292548   3.371722   3.340439   3.069619   2.220134
    29  H    6.169973   6.309264   4.028047   2.847627   2.150693
    30  H    5.223721   4.952296   5.666733   4.678667   3.296983
    31  O    4.037088   3.222677   7.602094   7.064840   5.578681
    32  H    4.970705   4.053782   8.405324   7.751359   6.247047
    33  H    3.928707   3.333034   7.824557   7.438331   5.994427
    34  C    6.704340   5.722591   9.108043   8.727714   7.931395
    35  H    7.666360   6.671860   9.649020   9.156335   8.416805
    36  H    6.234657   5.416477   8.238501   7.949591   7.278439
    37  H    7.038379   6.085948   9.833510   9.573619   8.782035
    38  C    6.002440   4.837920   8.880872   8.385885   7.371357
    39  H    5.100818   3.929155   8.531239   8.171603   7.106240
    40  H    6.772841   5.530602   9.895667   9.346659   8.266373
    41  C    5.942840   4.805168   8.080533   7.364258   6.322934
    42  H    6.988157   5.880460   8.652638   7.829020   6.881206
    43  H    5.374437   4.396568   7.052542   6.379967   5.428280
    44  C    5.741051   4.507718   8.216622   7.395729   6.148657
    45  O    4.698881   3.476617   7.541473   6.799933   5.438321
    46  N    6.942061   5.682689   9.331457   8.386824   7.120889
    47  H    7.142016   5.890706   9.664921   8.684542   7.341071
    48  H    7.791604   6.532623   9.975555   8.998356   7.815564
    49  Zn   3.006180   2.035744   6.175849   5.658200   4.238541
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206252   0.000000
    13  C    2.213623   1.364274   0.000000
    14  N    1.409783   2.213628   1.349342   0.000000
    15  H    6.853278   8.939435   8.560882   7.291843   0.000000
    16  H    8.359973  10.361347   9.884233   8.645903   1.771213
    17  H    7.229342   9.107823   8.736547   7.588013   1.782045
    18  H    7.344445   9.300018   8.561726   7.295947   2.565628
    19  H    7.610290   9.375593   8.653517   7.508033   3.098479
    20  H    5.515424   7.270575   6.313633   5.090918   4.363288
    21  H    5.338833   6.985824   6.583284   5.560479   3.232672
    22  H    3.161877   4.518496   4.062601   3.180218   5.142001
    23  H    3.525206   3.698326   4.617147   4.563297   7.869504
    24  H    3.070491   4.138671   4.883047   4.406165   6.743585
    25  H    4.286562   4.569241   5.656859   5.554218   8.414505
    26  H    3.017205   3.228635   4.275655   4.212923   8.595729
    27  H    3.478446   2.650880   3.976905   4.379989   9.502559
    28  H    1.078232   3.263037   3.238557   2.184690   5.927328
    29  H    3.188356   1.014923   2.119461   3.188098   9.891204
    30  H    3.263349   2.164116   1.078185   2.169605   9.305489
    31  O    4.660403   5.089826   3.762124   3.362173   7.850214
    32  H    5.377947   5.646111   4.284504   4.024961   8.614579
    33  H    5.116004   5.510005   4.250446   3.898938   7.817185
    34  C    6.740979   8.581108   7.949565   6.770442   6.314752
    35  H    7.319905   9.038833   8.457286   7.363532   7.332945
    36  H    6.125010   8.068581   7.574754   6.361569   5.711928
    37  H    7.541432   9.458714   8.790902   7.563500   6.068556
    38  C    6.128469   7.809117   6.991826   5.862589   6.499443
    39  H    5.781106   7.556231   6.685168   5.478612   5.642081
    40  H    7.032475   8.584301   7.671568   6.615497   7.270509
    41  C    5.210573   6.653039   5.882497   4.897282   7.249130
    42  H    5.900525   7.191003   6.509395   5.647386   8.147785
    43  H    4.328082   5.916873   5.298296   4.247219   6.738632
    44  C    5.068660   6.170530   5.179252   4.361414   7.831757
    45  O    4.305170   5.372682   4.253432   3.398168   7.357794
    46  N    6.163425   6.955115   5.921494   5.330127   9.090334
    47  H    6.444058   6.989482   5.860740   5.432510   9.633590
    48  H    6.894153   7.708128   6.758784   6.172953   9.619663
    49  Zn   3.044571   4.207940   3.072377   2.029332   6.526635
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.759045   0.000000
    18  H    2.483899   3.104768   0.000000
    19  H    2.508610   2.531182   1.756127   0.000000
    20  H    5.076082   4.967323   2.822379   3.636727   0.000000
    21  H    3.916776   2.390583   3.848265   3.112724   4.220458
    22  H    6.214122   4.853845   5.404775   5.052765   4.252096
    23  H    9.270583   7.741231   9.131704   8.939953   8.132656
    24  H    8.309980   6.960000   8.202476   8.299619   7.336069
    25  H    9.950385   8.543207   9.956691   9.983919   9.056564
    26  H   10.260757   9.079548   9.712434  10.056229   8.241593
    27  H   11.053110   9.694299  10.508217  10.594665   8.956853
    28  H    7.507847   6.450939   6.604355   6.992938   5.020558
    29  H   11.303686   9.998852  10.286382  10.303515   8.255990
    30  H   10.532798   9.417289   9.063440   9.097309   6.673615
    31  O    8.671865   7.901609   6.750400   6.745819   4.222340
    32  H    9.397678   8.734667   7.343127   7.423696   4.720247
    33  H    8.490626   7.655420   6.666392   6.416616   4.394648
    34  C    7.494242   7.847919   5.847363   7.429703   4.618797
    35  H    8.533674   8.900134   6.932435   8.525373   5.652143
    36  H    7.061565   7.284317   5.677079   7.203782   4.621504
    37  H    7.057444   7.647165   5.445002   7.126747   4.663789
    38  C    7.611281   7.800425   5.620033   7.033022   3.738715
    39  H    6.683355   6.837157   4.603405   5.958003   2.649262
    40  H    8.215728   8.530674   6.078598   7.497179   4.193755
    41  C    8.539565   8.438783   6.625944   7.846227   4.377507
    42  H    9.465982   9.420145   7.600172   8.887912   5.444337
    43  H    8.173092   7.918946   6.478752   7.628991   4.357840
    44  C    9.010027   8.773113   6.917590   7.903044   4.288581
    45  O    8.494739   8.075009   6.428200   7.169973   3.663429
    46  N   10.189777  10.019361   7.992772   8.974967   5.342647
    47  H   10.657794  10.422479   8.402114   9.236824   5.663262
    48  H   10.732546  10.670663   8.550781   9.660055   6.031306
    49  Zn   7.669568   6.900110   5.895060   6.230124   3.347943
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557759   0.000000
    23  H    5.926790   4.346017   0.000000
    24  H    5.479843   4.227469   1.780901   0.000000
    25  H    7.058923   5.719597   1.772647   1.768763   0.000000
    26  H    7.486045   5.681566   3.093573   2.534131   2.492572
    27  H    7.826037   5.779677   2.546581   3.097074   2.497633
    28  H    4.789072   3.025642   3.736064   2.797231   4.307026
    29  H    7.839576   5.368557   3.967418   4.685786   4.755644
    30  H    7.214984   4.694983   5.524851   5.930480   6.633764
    31  O    5.969366   4.172676   7.397677   7.407696   8.691768
    32  H    6.885826   5.143054   8.238337   8.241740   9.485531
    33  H    5.675346   4.035927   7.494741   7.635210   8.917032
    34  C    7.705302   7.446952   9.693745   8.308034   9.829814
    35  H    8.738588   8.348962  10.309160   8.896776  10.318208
    36  H    7.144314   6.914135   8.867192   7.398349   8.909007
    37  H    7.803865   7.878264  10.377754   8.971666  10.553431
    38  C    7.295030   6.741684   9.349423   8.175912   9.720576
    39  H    6.319413   5.923775   8.898738   7.790271   9.419447
    40  H    8.072583   7.545887  10.332103   9.220018  10.757105
    41  C    7.544249   6.470541   8.592120   7.518064   8.917793
    42  H    8.582852   7.465711   9.248708   8.133354   9.421372
    43  H    6.954409   5.812063   7.612159   6.470326   7.862487
    44  C    7.570405   6.198135   8.580909   7.787101   9.145224
    45  O    6.637204   5.104131   7.766855   7.149979   8.539524
    46  N    8.806548   7.370095   9.687465   8.981303  10.250302
    47  H    9.070953   7.517010   9.930148   9.391306  10.619011
    48  H    9.595106   8.245592  10.409298   9.605168  10.845044
    49  Zn   5.089738   3.231327   6.202801   5.817864   7.241883
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756231   0.000000
    28  H    3.240470   4.074335   0.000000
    29  H    3.532567   2.517540   4.220194   0.000000
    30  H    5.257271   4.804300   4.250601   2.559981   0.000000
    31  O    7.574425   7.571373   5.059779   5.806814   3.451598
    32  H    8.207730   8.210036   5.811926   6.295036   3.799431
    33  H    8.047265   7.923639   5.493703   6.188367   3.934250
    34  C    8.334536   9.702268   6.057711   9.519373   8.482589
    35  H    8.660373  10.089549   6.693443   9.929595   8.967662
    36  H    7.524279   8.957764   5.342945   9.011167   8.225319
    37  H    9.218623  10.578603   6.799325  10.420914   9.314561
    38  C    8.135027   9.302368   5.620940   8.745006   7.385374
    39  H    8.045636   9.114450   5.235500   8.529702   7.089516
    40  H    9.113681  10.226439   6.604406   9.494873   7.941001
    41  C    7.075816   8.195787   4.891103   7.529592   6.259418
    42  H    7.417632   8.611404   5.622935   7.999122   6.859965
    43  H    6.060723   7.254351   3.923838   6.816600   5.837554
    44  C    7.282393   8.117286   5.021077   7.001297   5.325486
    45  O    6.869593   7.505121   4.362479   6.235438   4.367813
    46  N    8.256305   9.010938   6.239157   7.682463   5.865349
    47  H    8.653877   9.229804   6.653944   7.653459   5.622407
    48  H    8.761990   9.626004   6.911496   8.411786   6.735802
    49  Zn   5.993254   6.368946   3.203907   5.135551   3.357631
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976463   0.000000
    33  H    0.977111   1.613997   0.000000
    34  C    7.286478   7.479870   7.949051   0.000000
    35  H    7.995828   8.109507   8.726618   1.096786   0.000000
    36  H    7.319521   7.638873   7.953862   1.097846   1.775292
    37  H    7.817378   8.017544   8.397368   1.095660   1.768319
    38  C    5.920318   6.026556   6.617407   1.542255   2.194624
    39  H    5.309155   5.522528   5.898952   2.178213   3.097175
    40  H    6.211894   6.162312   6.908335   2.172958   2.535505
    41  C    5.411529   5.483522   6.244352   2.562527   2.825772
    42  H    6.303912   6.284913   7.181436   2.776002   2.592344
    43  H    5.396248   5.637701   6.196762   2.795398   3.161375
    44  C    4.237376   4.145272   5.133491   3.909033   4.229758
    45  O    2.994382   3.045220   3.882768   4.643555   5.175403
    46  N    4.790455   4.424544   5.707919   4.699224   4.795789
    47  H    4.420752   3.879499   5.322554   5.639099   5.785066
    48  H    5.803586   5.422043   6.716550   4.600269   4.474083
    49  Zn   2.065438   2.729802   2.722794   5.719463   6.445427
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773283   0.000000
    38  C    2.196286   2.181125   0.000000
    39  H    2.542529   2.513337   1.099423   0.000000
    40  H    3.094508   2.504116   1.098177   1.767398   0.000000
    41  C    2.828406   3.516706   1.561785   2.187710   2.188112
    42  H    3.138455   3.781778   2.182454   3.085652   2.533163
    43  H    2.616017   3.800297   2.186431   2.527440   3.088126
    44  C    4.232618   4.719155   2.547327   2.778661   2.781738
    45  O    4.791630   5.368369   3.261801   3.048724   3.626974
    46  N    5.215235   5.458567   3.363858   3.777742   3.184777
    47  H    6.150824   6.343919   4.231413   4.489917   3.985154
    48  H    5.225322   5.357363   3.459402   4.118180   3.122348
    49  Zn   5.553693   6.358184   4.557488   3.981784   5.154097
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096643   0.000000
    43  H    1.096211   1.769109   0.000000
    44  C    1.512255   2.151951   2.132030   0.000000
    45  O    2.457956   3.310760   2.645138   1.292940   0.000000
    46  N    2.456905   2.584959   3.273756   1.343735   2.274493
    47  H    3.396285   3.591636   4.127743   2.058680   2.509768
    48  H    2.635766   2.357631   3.564056   2.062092   3.200096
    49  Zn   3.942013   4.900439   3.630425   3.189516   1.966640
                   46         47         48         49
    46  N    0.000000
    47  H    1.015151   0.000000
    48  H    1.014175   1.736957   0.000000
    49  Zn   4.216865   4.291846   5.151289   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.346582   -4.675977    0.855507
      2          6           0        3.536201   -3.609313   -0.253298
      3          6           0        2.310061   -2.772411   -0.498181
      4          6           0        2.131041   -1.408269   -0.672998
      5          7           0        1.022555   -3.317352   -0.603883
      6          6           0        0.119484   -2.320692   -0.818654
      7          7           0        0.763357   -1.133363   -0.872503
      8          6           0       -4.487078   -2.360058    2.147350
      9          6           0       -4.708901   -0.837295    1.954244
     10          6           0       -3.812770   -0.242334    0.898704
     11          6           0       -2.435108   -0.248614    0.743808
     12          7           0       -4.289665    0.470721   -0.210510
     13          6           0       -3.241804    0.870952   -0.987070
     14          7           0       -2.087251    0.447362   -0.431819
     15          1           0        3.046932   -4.221558    1.807002
     16          1           0        4.288422   -5.209197    1.019305
     17          1           0        2.600138   -5.433458    0.579258
     18          1           0        4.359934   -2.938692    0.014594
     19          1           0        3.834396   -4.106051   -1.187514
     20          1           0        2.881608   -0.634471   -0.671659
     21          1           0        0.801193   -4.303280   -0.516818
     22          1           0       -0.941704   -2.477324   -0.929530
     23          1           0       -4.691306   -2.914349    1.223923
     24          1           0       -3.459600   -2.575900    2.464875
     25          1           0       -5.159976   -2.737597    2.924330
     26          1           0       -4.535058   -0.324682    2.908976
     27          1           0       -5.757975   -0.649609    1.691092
     28          1           0       -1.694815   -0.689284    1.392160
     29          1           0       -5.268309    0.657307   -0.404189
     30          1           0       -3.341839    1.440008   -1.897373
     31          8           0       -0.149912    0.979950   -3.127608
     32          1           0        0.062482    1.841053   -3.536104
     33          1           0       -0.096751    0.253365   -3.778757
     34          6           0        3.483018    1.940814    3.115094
     35          1           0        3.484060    2.836151    3.748585
     36          1           0        2.802252    1.207171    3.566307
     37          1           0        4.494281    1.519726    3.137495
     38          6           0        3.072222    2.276326    1.666913
     39          1           0        3.106824    1.368817    1.047267
     40          1           0        3.788623    2.988449    1.236050
     41          6           0        1.635470    2.886158    1.611952
     42          1           0        1.603077    3.785661    2.238426
     43          1           0        0.918296    2.168265    2.026646
     44          6           0        1.218565    3.221777    0.197574
     45          8           0        0.734334    2.332975   -0.606942
     46          7           0        1.394185    4.479014   -0.243033
     47          1           0        1.159685    4.735032   -1.196971
     48          1           0        1.768272    5.202497    0.361271
     49         30           0       -0.178423    0.658583   -1.087523
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1970820      0.1689674      0.1222854
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1926.4700460009 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12411 LenP2D=   47651.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.84D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999994   -0.002491    0.002239   -0.000552 Ang=  -0.39 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08926331     A.U. after   12 cycles
            NFock= 12  Conv=0.29D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12411 LenP2D=   47651.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000013043    0.000164120    0.000199093
      3        6          -0.000471097   -0.000701213   -0.000998644
      4        6          -0.000108899    0.000286331    0.000271329
      5        7           0.000365267    0.000178648    0.000635063
      6        6          -0.000679452    0.000385736   -0.001105861
      7        7           0.001128689   -0.000010057    0.001916392
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000116922    0.000319657   -0.000010672
     10        6           0.000166714    0.000013946   -0.000206653
     11        6           0.000060557   -0.000010537    0.000175360
     12        7          -0.000002247   -0.000099886   -0.000067650
     13        6           0.000021826   -0.000495764    0.000316220
     14        7           0.000218387    0.000300583    0.000151164
     15        1           0.000012337    0.000012728   -0.000002810
     16        1          -0.000020004   -0.000059815   -0.000003452
     17        1           0.000084470   -0.000083843    0.000014863
     18        1          -0.000016463    0.000074337   -0.000034174
     19        1          -0.000023325    0.000019914   -0.000082849
     20        1           0.000214421   -0.000007676   -0.000013151
     21        1          -0.000055524    0.000002040    0.000111156
     22        1           0.000068433   -0.000177174    0.000116139
     23        1           0.000015224    0.000016599   -0.000013172
     24        1          -0.000031323    0.000047047    0.000049831
     25        1          -0.000046065    0.000015443    0.000001365
     26        1           0.000067786   -0.000185384   -0.000071058
     27        1           0.000034572    0.000214440    0.000001004
     28        1           0.000035035   -0.000078250   -0.000110009
     29        1           0.000024668   -0.000137045    0.000062958
     30        1           0.000092630    0.000215765   -0.000042405
     31        8          -0.001277051    0.000574541   -0.000020757
     32        1           0.000427410   -0.000170528   -0.000129433
     33        1           0.000765397   -0.000347603   -0.000961540
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000008078   -0.000045014   -0.000013890
     36        1          -0.000048374   -0.000084608    0.000069888
     37        1          -0.000030353   -0.000002252    0.000062205
     38        6          -0.000227661   -0.000070412    0.000111074
     39        1           0.000057421   -0.000070816    0.000074093
     40        1          -0.000069717    0.000012083   -0.000110163
     41        6           0.000081778   -0.000201688    0.000028097
     42        1          -0.000016655    0.000075459    0.000030243
     43        1          -0.000062811    0.000011027   -0.000019326
     44        6           0.000945848    0.001686025   -0.000499141
     45        8          -0.000115754   -0.001714747    0.000618215
     46        7          -0.000112270   -0.000527655    0.000043150
     47        1          -0.000118328    0.000110733   -0.000134442
     48        1          -0.000114800    0.000069878    0.000020290
     49       30          -0.001235406    0.000514275   -0.000161212
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001916392 RMS     0.000403032

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001409345 RMS     0.000227497
 Search for a local minimum.
 Step number  19 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   18   19
 DE= -1.68D-04 DEPred=-1.39D-04 R= 1.21D+00
 TightC=F SS=  1.41D+00  RLast= 5.45D-01 DXNew= 5.0454D+00 1.6337D+00
 Trust test= 1.21D+00 RLast= 5.45D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00041   0.00135   0.00230   0.00233   0.00235
     Eigenvalues ---    0.00249   0.00487   0.00620   0.00821   0.01127
     Eigenvalues ---    0.01364   0.01457   0.01562   0.01695   0.01899
     Eigenvalues ---    0.01931   0.01970   0.02061   0.02167   0.02267
     Eigenvalues ---    0.02303   0.02404   0.02480   0.02804   0.03239
     Eigenvalues ---    0.03437   0.03465   0.03623   0.03903   0.04011
     Eigenvalues ---    0.04066   0.04265   0.04444   0.04728   0.04816
     Eigenvalues ---    0.05009   0.05274   0.05339   0.05351   0.05367
     Eigenvalues ---    0.05378   0.05444   0.05493   0.05566   0.05570
     Eigenvalues ---    0.06906   0.08021   0.08213   0.09151   0.09449
     Eigenvalues ---    0.09582   0.11207   0.11929   0.12517   0.12669
     Eigenvalues ---    0.12906   0.12945   0.13235   0.14614   0.15802
     Eigenvalues ---    0.15937   0.15990   0.15995   0.15996   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16003   0.16006   0.16016   0.16024
     Eigenvalues ---    0.16041   0.16088   0.16145   0.16342   0.18129
     Eigenvalues ---    0.20788   0.22052   0.22165   0.22410   0.22819
     Eigenvalues ---    0.23112   0.23610   0.24307   0.24902   0.25110
     Eigenvalues ---    0.25223   0.25773   0.27271   0.27445   0.27773
     Eigenvalues ---    0.28394   0.30402   0.31987   0.32117   0.33459
     Eigenvalues ---    0.33579   0.33859   0.33870   0.33906   0.33933
     Eigenvalues ---    0.33960   0.33965   0.33980   0.34046   0.34081
     Eigenvalues ---    0.34125   0.34163   0.34176   0.34186   0.34212
     Eigenvalues ---    0.34227   0.36184   0.36277   0.36340   0.36423
     Eigenvalues ---    0.39572   0.40338   0.42740   0.43102   0.44957
     Eigenvalues ---    0.45096   0.45134   0.45172   0.45465   0.45722
     Eigenvalues ---    0.50234   0.50819   0.51361   0.51820   0.53473
     Eigenvalues ---    0.53673   0.56570   0.706311000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    19   18   17   16   15
 RFO step:  Lambda=-4.13137226D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.52683    0.15655   -0.94545   -0.32207    0.58415
 Iteration  1 RMS(Cart)=  0.09970649 RMS(Int)=  0.00299350
 Iteration  2 RMS(Cart)=  0.00503924 RMS(Int)=  0.00014894
 Iteration  3 RMS(Cart)=  0.00001909 RMS(Int)=  0.00014876
 New curvilinear step failed, DQL= 1.31D-08 SP=-2.15D-01.
 ITry= 1 IFail=1 DXMaxC= 5.51D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09502284 RMS(Int)=  0.00272109
 Iteration  2 RMS(Cart)=  0.00458492 RMS(Int)=  0.00014638
 Iteration  3 RMS(Cart)=  0.00001586 RMS(Int)=  0.00014626
 New curvilinear step failed, DQL= 1.03D-08 SP=-1.97D-01.
 ITry= 2 IFail=1 DXMaxC= 5.28D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09034794 RMS(Int)=  0.00246223
 Iteration  2 RMS(Cart)=  0.00415302 RMS(Int)=  0.00014420
 Iteration  3 RMS(Cart)=  0.00001307 RMS(Int)=  0.00014411
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00014411
 ITry= 3 IFail=0 DXMaxC= 5.04D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00001   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25069  -0.00005   0.00000   0.00000   0.00000   6.25069
    Z1        3.45364   0.00007   0.00000   0.00000   0.00000   3.45364
    X8        7.77061   0.00004   0.00000   0.00000   0.00000   7.77061
    Y8        4.32173   0.00027   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852  -0.00017   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216  -0.00019   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00020   0.00000   0.00000   0.00000   4.72043
    R1        2.92949  -0.00009  -0.00002   0.00083   0.00058   2.93006
    R2        2.07150   0.00000  -0.00017   0.00000  -0.00030   2.07120
    R3        2.06855   0.00000   0.00023  -0.00017   0.00024   2.06879
    R4        2.07635  -0.00003  -0.00020   0.00006  -0.00013   2.07622
    R5        2.84326   0.00004  -0.00022   0.00036  -0.00008   2.84318
    R6        2.07012  -0.00005  -0.00032  -0.00007  -0.00037   2.06975
    R7        2.07735   0.00008   0.00026  -0.00005   0.00022   2.07757
    R8        2.62086  -0.00044  -0.00080  -0.00044  -0.00122   2.61964
    R9        2.64953   0.00035   0.00037   0.00101   0.00115   2.65068
   R10        2.66306   0.00001  -0.00048  -0.00028  -0.00077   2.66229
   R11        2.03715  -0.00011  -0.00023  -0.00036  -0.00051   2.03664
   R12        2.57377   0.00007   0.00026   0.00064   0.00070   2.57447
   R13        1.91659   0.00003   0.00024   0.00004   0.00028   1.91687
   R14        2.55443  -0.00016   0.00059  -0.00008   0.00049   2.55493
   R15        2.03788  -0.00001   0.00020   0.00023   0.00039   2.03827
   R16        3.84700   0.00009  -0.00300   0.00289  -0.00085   3.84615
   R17        2.93078  -0.00013  -0.00075  -0.00199  -0.00223   2.92855
   R18        2.07153   0.00002  -0.00018  -0.00008  -0.00027   2.07126
   R19        2.07278   0.00004   0.00027   0.00013   0.00028   2.07306
   R20        2.06925  -0.00002  -0.00013  -0.00020  -0.00023   2.06902
   R21        2.84791  -0.00005   0.00121  -0.00052   0.00073   2.84864
   R22        2.07398   0.00007   0.00051   0.00061   0.00100   2.07498
   R23        2.07443   0.00005  -0.00006   0.00053   0.00037   2.07479
   R24        2.61983  -0.00003   0.00024   0.00015   0.00017   2.62000
   R25        2.64982  -0.00008   0.00046  -0.00027   0.00028   2.65010
   R26        2.66410  -0.00009   0.00089   0.00024   0.00099   2.66510
   R27        2.03756  -0.00011  -0.00003  -0.00052  -0.00045   2.03711
   R28        2.57810  -0.00003  -0.00098  -0.00058  -0.00135   2.57675
   R29        1.91793   0.00000   0.00011   0.00001   0.00012   1.91804
   R30        2.54989   0.00011   0.00051   0.00021   0.00070   2.55059
   R31        2.03748  -0.00001   0.00000  -0.00007  -0.00006   2.03741
   R32        3.83488   0.00051  -0.00959   0.00324  -0.00710   3.82778
   R33        1.84525   0.00018  -0.00015   0.00019   0.00000   1.84525
   R34        1.84647  -0.00001   0.00016  -0.00020   0.00000   1.84648
   R35        3.90311   0.00111   0.00799   0.00865   0.01491   3.91803
   R36        2.07263   0.00003   0.00020  -0.00005   0.00024   2.07287
   R37        2.07463  -0.00004   0.00003  -0.00024  -0.00019   2.07444
   R38        2.07050   0.00004  -0.00002   0.00015   0.00005   2.07055
   R39        2.91444  -0.00010  -0.00037  -0.00033  -0.00065   2.91379
   R40        2.07761  -0.00010  -0.00039   0.00021  -0.00023   2.07738
   R41        2.07525   0.00009   0.00018   0.00000   0.00018   2.07543
   R42        2.95135   0.00014   0.00118  -0.00008   0.00115   2.95250
   R43        2.07235  -0.00006  -0.00007  -0.00002  -0.00008   2.07227
   R44        2.07154  -0.00004  -0.00035  -0.00007  -0.00041   2.07113
   R45        2.85775   0.00008  -0.00028   0.00102   0.00053   2.85828
   R46        2.44330  -0.00135  -0.00097  -0.00117  -0.00200   2.44130
   R47        2.53929   0.00032   0.00141   0.00000   0.00141   2.54070
   R48        3.71641   0.00046   0.00656   0.00269   0.00867   3.72508
   R49        1.91836   0.00010  -0.00016   0.00030   0.00008   1.91844
   R50        1.91651  -0.00003  -0.00011  -0.00004  -0.00014   1.91637
    A1        1.94878   0.00000  -0.00017  -0.00078  -0.00070   1.94807
    A2        1.91448  -0.00003   0.00015   0.00048   0.00047   1.91496
    A3        1.95802  -0.00002  -0.00092  -0.00024  -0.00110   1.95692
    A4        1.88310   0.00001   0.00033   0.00012   0.00041   1.88351
    A5        1.89475  -0.00003  -0.00078  -0.00071  -0.00128   1.89346
    A6        1.86119   0.00008   0.00151   0.00124   0.00239   1.86358
    A7        1.98173  -0.00021  -0.00002   0.00046  -0.00001   1.98172
    A8        1.91589   0.00003   0.00021  -0.00088  -0.00044   1.91545
    A9        1.90722   0.00011   0.00036   0.00053   0.00096   1.90817
   A10        1.88817   0.00011   0.00105  -0.00079   0.00051   1.88869
   A11        1.91144   0.00002  -0.00175   0.00101  -0.00085   1.91059
   A12        1.85509  -0.00005   0.00017  -0.00040  -0.00019   1.85490
   A13        2.30880   0.00044   0.00002   0.00049   0.00044   2.30924
   A14        2.14650  -0.00037  -0.00017  -0.00006  -0.00031   2.14619
   A15        1.82788  -0.00006   0.00016  -0.00041  -0.00012   1.82776
   A16        1.91239   0.00019   0.00006   0.00111   0.00087   1.91326
   A17        2.23444   0.00009   0.00111   0.00011   0.00122   2.23566
   A18        2.13634  -0.00028  -0.00117  -0.00124  -0.00213   2.13420
   A19        1.91383  -0.00011   0.00009  -0.00059  -0.00042   1.91341
   A20        2.17947  -0.00002   0.00042   0.00022   0.00060   2.18007
   A21        2.18974   0.00013  -0.00044   0.00043  -0.00009   2.18965
   A22        1.91051   0.00003  -0.00070   0.00069  -0.00019   1.91032
   A23        2.16808   0.00013   0.00044  -0.00055   0.00002   2.16810
   A24        2.20459  -0.00015   0.00025  -0.00012   0.00018   2.20477
   A25        1.86011  -0.00004   0.00045  -0.00075  -0.00008   1.86003
   A26        2.25964  -0.00083   0.00125  -0.00537  -0.00303   2.25662
   A27        2.16159   0.00089  -0.00138   0.00651   0.00378   2.16537
   A28        1.94436  -0.00002  -0.00047  -0.00037  -0.00079   1.94357
   A29        1.94253   0.00008   0.00068   0.00151   0.00191   1.94444
   A30        1.91663   0.00004   0.00031  -0.00073  -0.00035   1.91629
   A31        1.89534  -0.00002  -0.00008   0.00022   0.00018   1.89552
   A32        1.88484  -0.00001   0.00040   0.00039   0.00069   1.88553
   A33        1.87799  -0.00006  -0.00087  -0.00106  -0.00170   1.87629
   A34        1.97119  -0.00008   0.00225   0.00092   0.00278   1.97397
   A35        1.90459   0.00007  -0.00015   0.00013  -0.00001   1.90457
   A36        1.91177  -0.00002  -0.00114  -0.00016  -0.00117   1.91061
   A37        1.90785  -0.00008   0.00033  -0.00185  -0.00110   1.90675
   A38        1.91014   0.00012  -0.00116   0.00040  -0.00079   1.90935
   A39        1.85465   0.00000  -0.00027   0.00054   0.00013   1.85478
   A40        2.30146  -0.00034   0.00037   0.00117   0.00101   2.30247
   A41        2.15624   0.00030  -0.00007  -0.00163  -0.00116   2.15508
   A42        1.82543   0.00004  -0.00019   0.00053   0.00020   1.82562
   A43        1.91360   0.00007  -0.00025  -0.00037  -0.00042   1.91318
   A44        2.23565   0.00004   0.00104   0.00080   0.00162   2.23727
   A45        2.13387  -0.00011  -0.00080  -0.00041  -0.00119   2.13269
   A46        1.91583  -0.00007   0.00054  -0.00042   0.00019   1.91602
   A47        2.18021   0.00002  -0.00055   0.00032  -0.00029   2.17991
   A48        2.18715   0.00005   0.00001   0.00010   0.00010   2.18724
   A49        1.90802   0.00008  -0.00005   0.00058   0.00036   1.90839
   A50        2.17020  -0.00016   0.00026  -0.00110  -0.00063   2.16957
   A51        2.20495   0.00008  -0.00015   0.00052   0.00026   2.20521
   A52        1.86189  -0.00012  -0.00005  -0.00032  -0.00033   1.86156
   A53        2.15666  -0.00005   0.00309   0.00230   0.00429   2.16095
   A54        2.26425   0.00017  -0.00243  -0.00175  -0.00359   2.26066
   A55        1.94458  -0.00063  -0.00123  -0.00067  -0.00094   1.94364
   A56        2.15726  -0.00060   0.00323   0.00027   0.00426   2.16152
   A57        2.14513   0.00141  -0.00290   0.00757   0.00397   2.14910
   A58        1.88464  -0.00005   0.00007  -0.00052  -0.00038   1.88426
   A59        1.87659  -0.00002  -0.00074   0.00030  -0.00053   1.87606
   A60        1.94445  -0.00008   0.00043  -0.00100  -0.00041   1.94404
   A61        1.88294  -0.00008   0.00002  -0.00005   0.00003   1.88297
   A62        1.94565   0.00016   0.00045   0.00033   0.00074   1.94639
   A63        1.92693   0.00007  -0.00028   0.00093   0.00050   1.92742
   A64        1.91907   0.00005  -0.00047   0.00002  -0.00054   1.91853
   A65        1.91317   0.00003   0.00043  -0.00008   0.00038   1.91354
   A66        1.94231  -0.00011   0.00059  -0.00007   0.00065   1.94296
   A67        1.86879  -0.00003  -0.00058   0.00055  -0.00012   1.86867
   A68        1.90862  -0.00001  -0.00054  -0.00034  -0.00084   1.90778
   A69        1.91040   0.00007   0.00052  -0.00005   0.00044   1.91085
   A70        1.90429  -0.00003  -0.00132   0.00054  -0.00082   1.90348
   A71        1.91010  -0.00004   0.00014  -0.00052  -0.00027   1.90983
   A72        1.95324   0.00005  -0.00273   0.00087  -0.00219   1.95104
   A73        1.87730   0.00001   0.00129  -0.00119   0.00031   1.87761
   A74        1.92209  -0.00002   0.00004   0.00030   0.00034   1.92243
   A75        1.89525   0.00004   0.00277  -0.00009   0.00272   1.89797
   A76        2.13253   0.00038   0.00017   0.00255   0.00190   2.13443
   A77        2.06950  -0.00049  -0.00226  -0.00083  -0.00277   2.06673
   A78        2.08070   0.00011   0.00201  -0.00179   0.00076   2.08146
   A79        2.11052  -0.00007   0.00035  -0.00029   0.00008   2.11060
   A80        2.11797  -0.00003   0.00028  -0.00044  -0.00011   2.11786
   A81        2.05468   0.00010  -0.00061   0.00074  -0.00006   2.05463
   A82        1.88536  -0.00015   0.01438   0.00786   0.02040   1.90577
   A83        1.80791   0.00062  -0.00397  -0.00026  -0.00403   1.80388
   A84        2.10472   0.00020  -0.01562  -0.00636  -0.02078   2.08394
   A85        1.92658  -0.00002  -0.00860   0.00168  -0.00721   1.91937
   A86        2.03333  -0.00025   0.01188   0.00207   0.01386   2.04720
   A87        1.67347  -0.00030  -0.00443  -0.00671  -0.00968   1.66379
   A88        2.79491   0.00024  -0.01402   0.01323  -0.00349   2.79142
   A89        3.43662  -0.00013   0.00131  -0.00874  -0.00531   3.43131
    D1       -1.00120  -0.00002  -0.00608  -0.00656  -0.01135  -1.01255
    D2        1.11455   0.00000  -0.00459  -0.00790  -0.01102   1.10353
    D3       -3.14060   0.00002  -0.00406  -0.00858  -0.01096   3.13163
    D4       -3.08780  -0.00001  -0.00648  -0.00652  -0.01172  -3.09952
    D5       -0.97204   0.00002  -0.00500  -0.00786  -0.01139  -0.98343
    D6        1.05599   0.00003  -0.00447  -0.00854  -0.01133   1.04466
    D7        1.13033  -0.00007  -0.00789  -0.00823  -0.01433   1.11600
    D8       -3.03710  -0.00004  -0.00640  -0.00957  -0.01400  -3.05110
    D9       -1.00907  -0.00003  -0.00588  -0.01025  -0.01393  -1.02300
   D10        2.36207  -0.00010  -0.02869  -0.04247  -0.06279   2.29929
   D11       -0.78621   0.00002  -0.02764  -0.03854  -0.05853  -0.84474
   D12        0.23086  -0.00008  -0.02969  -0.04109  -0.06259   0.16828
   D13       -2.91742   0.00004  -0.02865  -0.03715  -0.05833  -2.97576
   D14       -1.78404  -0.00009  -0.02953  -0.04072  -0.06219  -1.84623
   D15        1.35086   0.00003  -0.02849  -0.03678  -0.05793   1.29293
   D16        3.14152  -0.00009  -0.00247   0.00121  -0.00135   3.14017
   D17        0.00529   0.00007   0.00030   0.00591   0.00504   0.01034
   D18        0.00573  -0.00019  -0.00338  -0.00220  -0.00504   0.00069
   D19       -3.13049  -0.00004  -0.00061   0.00250   0.00135  -3.12914
   D20        3.13695   0.00021   0.00438   0.00078   0.00489  -3.14134
   D21        0.01225   0.00001   0.00090  -0.00290  -0.00148   0.01077
   D22       -0.00976   0.00031   0.00517   0.00380   0.00815  -0.00161
   D23       -3.13446   0.00011   0.00169   0.00012   0.00178  -3.13268
   D24        0.00026   0.00001   0.00042  -0.00014   0.00020   0.00046
   D25        3.07766   0.00035   0.00774   0.00713   0.01323   3.09088
   D26        3.13685  -0.00013  -0.00216  -0.00452  -0.00574   3.13111
   D27       -0.06894   0.00021   0.00516   0.00275   0.00729  -0.06165
   D28        0.01039  -0.00032  -0.00515  -0.00406  -0.00841   0.00198
   D29       -3.13486  -0.00011  -0.00339   0.00045  -0.00296  -3.13783
   D30        3.13496  -0.00012  -0.00163  -0.00036  -0.00198   3.13298
   D31       -0.01029   0.00009   0.00014   0.00415   0.00346  -0.00683
   D32       -0.00648   0.00019   0.00288   0.00255   0.00500  -0.00148
   D33       -3.08841  -0.00006  -0.00410  -0.00368  -0.00687  -3.09528
   D34        3.13886  -0.00003   0.00109  -0.00207  -0.00059   3.13828
   D35        0.05694  -0.00027  -0.00589  -0.00830  -0.01245   0.04448
   D36       -2.65873   0.00002   0.04608   0.03009   0.07045  -2.58828
   D37        1.58076  -0.00019   0.05181   0.02487   0.07172   1.65247
   D38       -0.25861  -0.00033   0.06577   0.03595   0.09450  -0.16411
   D39        0.40876   0.00038   0.05464   0.03815   0.08534   0.49410
   D40       -1.63494   0.00016   0.06038   0.03293   0.08661  -1.54833
   D41        2.80887   0.00002   0.07434   0.04400   0.10939   2.91827
   D42       -1.05639  -0.00007  -0.00013  -0.00265  -0.00233  -1.05872
   D43        3.10109   0.00003  -0.00194  -0.00100  -0.00277   3.09832
   D44        1.07740   0.00001  -0.00090  -0.00162  -0.00228   1.07513
   D45        1.06174  -0.00006  -0.00008  -0.00157  -0.00132   1.06043
   D46       -1.06396   0.00005  -0.00190   0.00009  -0.00176  -1.06572
   D47       -3.08765   0.00002  -0.00085  -0.00054  -0.00126  -3.08891
   D48        3.13942  -0.00006  -0.00054  -0.00241  -0.00246   3.13697
   D49        1.01372   0.00004  -0.00235  -0.00076  -0.00290   1.01082
   D50       -1.00997   0.00001  -0.00131  -0.00139  -0.00240  -1.01237
   D51       -0.96096   0.00018   0.06140   0.06880   0.11651  -0.84446
   D52        2.16710   0.00020   0.07324   0.07596   0.13406   2.30116
   D53        1.16290   0.00016   0.06296   0.06827   0.11757   1.28047
   D54       -1.99222   0.00018   0.07479   0.07543   0.13513  -1.85709
   D55       -3.09567   0.00018   0.06216   0.06809   0.11667  -2.97901
   D56        0.03239   0.00020   0.07400   0.07525   0.13422   0.16661
   D57        3.13172  -0.00012   0.00882   0.00588   0.01344  -3.13803
   D58       -0.02163   0.00000   0.00837   0.00806   0.01478  -0.00686
   D59        0.00178  -0.00014  -0.00142  -0.00027  -0.00168   0.00009
   D60        3.13161  -0.00003  -0.00186   0.00190  -0.00034   3.13127
   D61       -3.13271   0.00005  -0.00958  -0.00484  -0.01344   3.13704
   D62        0.00678   0.00006  -0.01236  -0.00455  -0.01601  -0.00923
   D63       -0.00152   0.00007  -0.00051   0.00068   0.00007  -0.00145
   D64        3.13797   0.00008  -0.00329   0.00097  -0.00251   3.13546
   D65       -0.00141   0.00017   0.00284  -0.00023   0.00270   0.00129
   D66       -3.11603   0.00010  -0.01364  -0.00854  -0.02049  -3.13653
   D67       -3.13206   0.00006   0.00324  -0.00227   0.00143  -3.13063
   D68        0.03650  -0.00001  -0.01324  -0.01057  -0.02176   0.01475
   D69        0.00070   0.00003   0.00234  -0.00086   0.00164   0.00234
   D70       -3.13706  -0.00011  -0.00494  -0.00353  -0.00783   3.13829
   D71       -3.13878   0.00002   0.00512  -0.00115   0.00423  -3.13455
   D72        0.00665  -0.00012  -0.00215  -0.00382  -0.00524   0.00141
   D73        0.00042  -0.00012  -0.00313   0.00066  -0.00262  -0.00219
   D74        3.11279  -0.00005   0.01490   0.00975   0.02253   3.13533
   D75        3.13809   0.00003   0.00435   0.00340   0.00709  -3.13801
   D76       -0.03273   0.00009   0.02238   0.01249   0.03224  -0.00049
   D77        0.75035  -0.00022  -0.06130  -0.04711  -0.09885   0.65150
   D78        2.71574   0.00042  -0.06244  -0.04235  -0.09637   2.61937
   D79       -1.68413  -0.00010  -0.06657  -0.04848  -0.10554  -1.78967
   D80       -2.35764  -0.00030  -0.08193  -0.05751  -0.12776  -2.48540
   D81       -0.39226   0.00034  -0.08307  -0.05274  -0.12527  -0.51753
   D82        1.49106  -0.00017  -0.08719  -0.05888  -0.13444   1.35662
   D83       -2.38696  -0.00032   0.01072   0.01125   0.01997  -2.36699
   D84        1.88162  -0.00046   0.00027   0.00156   0.00174   1.88336
   D85       -0.23232  -0.00003  -0.00787   0.00199  -0.00657  -0.23890
   D86        0.44397   0.00034   0.01911   0.04118   0.05219   0.49617
   D87       -1.57063   0.00020   0.00866   0.03149   0.03396  -1.53667
   D88        2.59861   0.00063   0.00052   0.03192   0.02564   2.62426
   D89        3.11360   0.00000  -0.00358  -0.00005  -0.00362   3.10998
   D90        1.06368  -0.00001  -0.00286  -0.00069  -0.00338   1.06030
   D91       -1.05209  -0.00005  -0.00419  -0.00052  -0.00462  -1.05670
   D92       -1.06290  -0.00001  -0.00289  -0.00117  -0.00388  -1.06678
   D93       -3.11282  -0.00002  -0.00216  -0.00181  -0.00364  -3.11646
   D94        1.05460  -0.00006  -0.00349  -0.00164  -0.00488   1.04972
   D95        1.02973   0.00004  -0.00274  -0.00039  -0.00302   1.02672
   D96       -1.02019   0.00002  -0.00202  -0.00103  -0.00278  -1.02297
   D97       -3.13596  -0.00001  -0.00335  -0.00086  -0.00402  -3.13997
   D98        1.00909  -0.00004  -0.01026  -0.00171  -0.01156   0.99753
   D99       -1.04071  -0.00001  -0.01112  -0.00029  -0.01132  -1.05203
   D100       3.14072  -0.00006  -0.01294  -0.00039  -0.01315   3.12757
   D101       3.13268  -0.00005  -0.01082  -0.00197  -0.01239   3.12029
   D102       1.08288  -0.00002  -0.01169  -0.00055  -0.01215   1.07073
   D103      -1.01888  -0.00007  -0.01351  -0.00065  -0.01397  -1.03285
   D104      -1.10829  -0.00005  -0.01153  -0.00153  -0.01276  -1.12105
   D105       3.12509  -0.00002  -0.01240  -0.00011  -0.01252   3.11258
   D106       1.02333  -0.00007  -0.01422  -0.00021  -0.01434   1.00899
   D107       1.44211  -0.00003   0.00454  -0.01243  -0.00542   1.43670
   D108      -1.66686   0.00008   0.00646  -0.01000  -0.00166  -1.66853
   D109      -2.71967  -0.00006   0.00103  -0.01095  -0.00770  -2.72737
   D110       0.45454   0.00005   0.00295  -0.00852  -0.00394   0.45060
   D111      -0.66827  -0.00003   0.00424  -0.01227  -0.00552  -0.67379
   D112       2.50594   0.00007   0.00616  -0.00984  -0.00176   2.50417
   D113      -0.82664   0.00024  -0.04480  -0.03216  -0.06991  -0.89655
   D114       1.36223   0.00007  -0.02662  -0.01804  -0.04115   1.32108
   D115      -2.83000  -0.00031  -0.03358  -0.02138  -0.05062  -2.88062
   D116       2.40816   0.00007  -0.04428  -0.04589  -0.08067   2.32749
   D117      -1.68615  -0.00011  -0.02610  -0.03178  -0.05192  -1.73807
   D118       0.40480  -0.00048  -0.03305  -0.03512  -0.06139   0.34341
   D119       3.10085  -0.00018  -0.01139   0.00053  -0.01092   3.08993
   D120      -0.03564   0.00004   0.00061  -0.00131  -0.00038  -0.03603
   D121      -0.00911  -0.00008  -0.00949   0.00280  -0.00730  -0.01642
   D122       3.13758   0.00014   0.00251   0.00097   0.00323   3.14081
         Item               Value     Threshold  Converged?
 Maximum Force            0.001409     0.000450     NO 
 RMS     Force            0.000230     0.000300     YES
 Maximum Displacement     0.504311     0.001800     NO 
 RMS     Displacement     0.090343     0.001200     NO 
 Predicted change in Energy=-1.336665D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062058    3.307724    1.827586
      2          6           0       -4.104413    2.510793    0.498216
      3          6           0       -2.757149    2.008114    0.055662
      4          6           0       -2.321062    0.765743   -0.377974
      5          7           0       -1.615672    2.822093    0.011143
      6          6           0       -0.551013    2.093803   -0.427149
      7          7           0       -0.945782    0.825220   -0.677721
      8          6           0        4.112027    2.286960    2.563082
      9          6           0        4.615521    0.921451    2.030619
     10          6           0        3.796650    0.397546    0.878517
     11          6           0        2.428199    0.265657    0.699131
     12          7           0        4.357727   -0.091125   -0.310194
     13          6           0        3.367419   -0.496228   -1.155462
     14          7           0        2.168538   -0.290777   -0.570487
     15          1           0       -3.644930    2.708066    2.644715
     16          1           0       -5.076353    3.605555    2.112188
     17          1           0       -3.473806    4.231310    1.737774
     18          1           0       -4.773183    1.649886    0.603997
     19          1           0       -4.537273    3.142126   -0.290922
     20          1           0       -2.897909   -0.136634   -0.498378
     21          1           0       -1.590094    3.801021    0.275678
     22          1           0        0.445739    2.488194   -0.546853
     23          1           0        4.153596    3.058476    1.785655
     24          1           0        3.081382    2.217384    2.932371
     25          1           0        4.739842    2.613486    3.398540
     26          1           0        4.600276    0.188733    2.848278
     27          1           0        5.664531    1.014034    1.720036
     28          1           0        1.638281    0.520314    1.387061
     29          1           0        5.352166   -0.131406   -0.509352
     30          1           0        3.537222   -0.908706   -2.137011
     31          8           0        0.291205   -0.493574   -3.346275
     32          1           0        0.216625   -1.255010   -3.953014
     33          1           0        0.131077    0.350066   -3.812514
     34          6           0       -2.877941   -3.551923    2.497945
     35          1           0       -2.730793   -4.579136    2.853478
     36          1           0       -2.275607   -2.885709    3.129133
     37          1           0       -3.932736   -3.298233    2.651487
     38          6           0       -2.502100   -3.413040    1.009001
     39          1           0       -2.688909   -2.384172    0.669886
     40          1           0       -3.139250   -4.072390    0.404438
     41          6           0       -1.001183   -3.772576    0.765978
     42          1           0       -0.814252   -4.791536    1.125569
     43          1           0       -0.365323   -3.094704    1.346822
     44          6           0       -0.626051   -3.658631   -0.694861
     45          8           0       -0.318755   -2.529649   -1.242513
     46          7           0       -0.655978   -4.769514   -1.451610
     47          1           0       -0.454846   -4.729129   -2.445859
     48          1           0       -0.892406   -5.672150   -1.054433
     49         30           0        0.307678   -0.660979   -1.279780
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550522   0.000000
     3  C    2.555678   1.504546   0.000000
     4  C    3.789094   2.644476   1.386254   0.000000
     5  N    3.085467   2.554991   1.402681   2.208521   0.000000
     6  C    4.345673   3.695516   2.259975   2.213422   1.362353
     7  N    4.706439   3.768413   2.284325   1.408823   2.216030
     8  C    8.270343   8.474884   7.317821   7.235230   6.293274
     9  C    9.001994   8.995083   7.709576   7.344505   6.820446
    10  C    8.433810   8.187627   6.798772   6.256256   5.993663
    11  C    7.256102   6.910573   5.507998   4.895479   4.833382
    12  N    9.328187   8.889956   7.427121   6.733873   6.653691
    13  C    8.863732   8.222232   6.726729   5.878424   6.099460
    14  N    7.584213   6.952757   5.471687   4.616254   4.934420
    15  H    1.096032   2.203974   2.825116   3.829085   3.326648
    16  H    1.094759   2.179008   3.487094   4.675155   4.123653
    17  H    1.098689   2.212318   2.878489   4.220826   2.901691
    18  H    2.179747   1.095264   2.119762   2.785476   3.419857
    19  H    2.177460   1.099403   2.138912   3.250595   2.954559
    20  H    4.316127   3.075340   2.219621   1.077744   3.264630
    21  H    2.960129   2.834786   2.150567   3.189748   1.014363
    22  H    5.160409   4.668679   3.294237   3.263517   2.161542
    23  H    8.219541   8.375690   7.201010   7.201327   6.040631
    24  H    7.310139   7.592553   6.512120   6.500158   5.564312
    25  H    8.967904   9.308237   8.230807   8.217821   7.204896
    26  H    9.263150   9.310552   8.077163   7.658104   7.322699
    27  H    9.993954   9.958183   8.641935   8.260326   7.693553
    28  H    6.360627   6.142523   4.827627   4.341887   4.216580
    29  H   10.291574   9.870324   8.405818   7.726614   7.585831
    30  H    9.552245   8.776787   7.275629   6.341726   6.714593
    31  O    7.756907   6.567175   5.208079   4.149775   5.089410
    32  H    8.517102   7.257141   5.963288   4.827443   5.974499
    33  H    7.625015   6.417983   5.104288   4.240499   4.876721
    34  C    6.993302   6.500744   6.073990   5.217591   6.957412
    35  H    8.063950   7.596130   7.156839   6.259224   8.006282
    36  H    6.576020   6.276025   5.798932   5.063098   6.537307
    37  H    6.658393   6.197647   6.023091   5.318930   7.056812
    38  C    6.947821   6.157930   5.510247   4.406665   6.376391
    39  H    5.968541   5.098412   4.435550   3.339953   5.356396
    40  H    7.572517   6.654219   6.102473   4.968815   7.071766
    41  C    7.786309   7.013020   6.083119   4.862822   6.666110
    42  H    8.754375   8.033849   7.152258   5.951005   7.736379
    43  H    7.408648   6.791356   5.781581   4.658635   6.193214
    44  C    8.166945   7.182216   6.100563   4.748533   6.593753
    45  O    7.583716   6.539679   5.312468   3.951742   5.647547
    46  N    9.359288   8.288328   7.254173   5.879138   7.790581
    47  H    9.791084   8.625740   7.546434   6.160562   8.025294
    48  H    9.949415   8.926828   7.980980   6.629111   8.591318
    49  Zn   6.670901   5.717338   4.277924   3.123950   4.183007
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352010   0.000000
     8  C    5.542809   6.182307   0.000000
     9  C    5.840214   6.186473   1.549722   0.000000
    10  C    4.846052   5.009535   2.550903   1.507437   0.000000
    11  C    3.672373   3.686811   3.224168   2.643351   1.386446
    12  N    5.374320   5.394624   3.737831   2.563431   1.402371
    13  C    4.753189   4.536316   4.704056   3.703874   2.262773
    14  N    3.619768   3.309975   4.499015   3.771336   2.285640
    15  H    4.402953   4.676439   7.768808   8.473733   7.989684
    16  H    5.404844   5.707493   9.293456  10.057012   9.515432
    17  H    4.218833   4.881288   7.874420   8.745178   8.264115
    18  H    4.368873   4.119694   9.120901   9.524370   8.665204
    19  H    4.124053   4.291442   9.148062   9.700237   8.851812
    20  H    3.238494   2.183604   8.024061   7.997937   6.855531
    21  H    2.118550   3.190533   6.327621   7.062677   6.400318
    22  H    1.078604   2.172312   4.811846   5.146371   4.198940
    23  H    5.287764   6.087636   1.096064   2.200058   2.833876
    24  H    4.949338   5.584706   1.097016   2.201404   2.835795
    25  H    6.549741   7.220811   1.094879   2.179367   3.485758
    26  H    6.394802   6.602768   2.173081   1.098032   2.137609
    27  H    6.664030   7.034282   2.177461   1.097933   2.139437
    28  H    3.249651   3.321697   3.259369   3.072301   2.220866
    29  H    6.309186   6.372411   4.101986   2.846508   2.150721
    30  H    5.352789   5.023281   5.712579   4.677750   3.296515
    31  O    3.990632   3.223436   7.566410   7.043650   5.561575
    32  H    4.922961   4.050444   8.377304   7.738936   6.236282
    33  H    3.868663   3.348481   7.761943   7.387755   5.953525
    34  C    6.770893   5.742601   9.108043   8.739647   7.922816
    35  H    7.748682   6.697962   9.698030   9.214222   8.442472
    36  H    6.357429   5.480106   8.238858   7.949141   7.260670
    37  H    7.070226   6.083451   9.793897   9.553215   8.749035
    38  C    6.016194   4.819752   8.868588   8.395955   7.362870
    39  H    5.081963   3.892908   8.465010   8.132247   7.060025
    40  H    6.738876   5.474390   9.883425   9.365863   8.265094
    41  C    6.003383   4.819446   8.129728   7.428362   6.357813
    42  H    7.063152   5.900602   8.742985   7.933459   6.946080
    43  H    5.486534   4.449889   7.105509   6.434741   5.453177
    44  C    5.759149   4.495269   8.271253   7.475257   6.203900
    45  O    4.700539   3.459378   7.570608   6.853507   5.477572
    46  N    6.940148   5.655434   9.415171   8.503041   7.207905
    47  H    7.115957   5.849626   9.755579   8.813429   7.443755
    48  H    7.798722   6.508500  10.073639   9.128548   7.909789
    49  Zn   3.008845   2.035294   6.158815   5.658652   4.236938
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206606   0.000000
    13  C    2.214072   1.363560   0.000000
    14  N    1.410308   2.213631   1.349712   0.000000
    15  H    6.828876   8.978278   8.595456   7.288826   0.000000
    16  H    8.334863  10.418025   9.939791   8.652548   1.771453
    17  H    7.186018   9.176630   8.804703   7.590348   1.781039
    18  H    7.333829   9.340256   8.600634   7.302950   2.560709
    19  H    7.600795   9.464424   8.744667   7.538626   3.098815
    20  H    5.473873   7.258219   6.309945   5.069304   4.304577
    21  H    5.368873   7.132225   6.715017   5.620153   3.321030
    22  H    3.228358   4.691753   4.220591   3.269751   5.193074
    23  H    3.457943   3.788699   4.680188   4.550753   7.853520
    24  H    3.036981   4.180013   4.914864   4.403881   6.750318
    25  H    4.259437   4.606044   5.682675   5.549731   8.419121
    26  H    3.056578   3.180109   4.244884   4.222704   8.623914
    27  H    3.475078   2.655362   3.978203   4.378470   9.507409
    28  H    1.077993   3.263422   3.238472   2.184270   5.854935
    29  H    3.188679   1.014985   2.118908   3.188201   9.947787
    30  H    3.263857   2.163083   1.078152   2.170054   9.355707
    31  O    4.637724   5.090811   3.776607   3.357158   7.850835
    32  H    5.370841   5.636798   4.281303   4.022586   8.610901
    33  H    5.063480   5.506856   4.272008   3.882354   7.843098
    34  C    6.779732   8.498097   7.854245   6.746650   6.308508
    35  H    7.397866   8.966503   8.362411   7.356425   7.347281
    36  H    6.161315   7.977455   7.477374   6.338082   5.779275
    37  H    7.548145   9.369572   8.696916   7.526715   6.013194
    38  C    6.159276   7.735155   6.902460   5.835938   6.438133
    39  H    5.762572   7.474871   6.601162   5.432828   5.544800
    40  H    7.064133   8.518558   7.586762   6.589665   7.158850
    41  C    5.298344   6.590079   5.788875   4.894506   7.246913
    42  H    6.022503   7.134749   6.413981   5.659547   8.158711
    43  H    4.417611   5.837327   5.191037   4.237751   6.790617
    44  C    5.164464   6.141100   5.114758   4.378086   7.797514
    45  O    4.373725   5.355847   4.210731   3.413325   7.321723
    46  N    6.284168   6.951790   5.876768   5.367807   9.034816
    47  H    6.568926   7.016623   5.847417   5.486177   9.560463
    48  H    7.025593   7.698417   6.704215   6.209892   9.564941
    49  Zn   3.044889   4.203300   3.066694   2.025573   6.509626
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.760657   0.000000
    18  H    2.488211   3.104446   0.000000
    19  H    2.506055   2.536315   1.755937   0.000000
    20  H    5.056149   4.940745   2.814877   3.671623   0.000000
    21  H    3.945247   2.423065   3.855805   3.072628   4.220743
    22  H    6.229968   4.860124   5.409655   5.032250   4.251124
    23  H    9.251913   7.717195   9.114156   8.935904   8.071509
    24  H    8.315550   6.960852   8.212039   8.323982   7.284461
    25  H    9.949703   8.534607   9.961709   9.997823   9.004686
    26  H   10.288521   9.097607   9.748513  10.103065   8.217588
    27  H   11.056055   9.688157  10.516451  10.613649   8.919685
    28  H    7.425014   6.326762   6.557133   6.915706   4.956156
    29  H   11.383820  10.098547  10.340950  10.419440   8.250084
    30  H   10.612631   9.517786   9.117147   9.220345   6.685218
    31  O    8.683799   7.896037   6.771049   6.772570   4.290498
    32  H    9.403584   8.723765   7.355472   7.439441   4.783890
    33  H    8.533324   7.672349   6.726579   6.480023   4.516097
    34  C    7.497420   7.842935   5.851307   7.439184   4.543407
    35  H    8.546364   8.911837   6.930530   8.530446   5.567647
    36  H    7.142469   7.350070   5.760714   7.290179   4.593856
    37  H    7.018617   7.598651   5.420557   7.106437   4.581290
    38  C    7.556750   7.740246   5.563728   6.985838   3.628181
    39  H    6.607341   6.746929   4.541163   5.905893   2.541643
    40  H    8.100594   8.416719   5.954327   7.381547   4.045182
    41  C    8.535578   8.433293   6.607368   7.837989   4.291415
    42  H    9.468371   9.426546   7.578726   8.877518   5.352284
    43  H    8.226363   7.967810   6.518600   7.680197   4.309169
    44  C    8.969566   8.733762   6.860473   7.855643   4.195761
    45  O    8.457510   8.034116   6.381226   7.132352   3.596150
    46  N   10.118406   9.956262   7.898455   8.888514   5.234356
    47  H   10.564141  10.339554   8.285016   9.125055   5.554481
    48  H   10.658739  10.608420   8.451215   9.568671   5.913813
    49  Zn   7.661367   6.880389   5.890998   6.238189   3.340856
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.558259   0.000000
    23  H    5.985097   4.417468   0.000000
    24  H    5.602555   4.373209   1.781021   0.000000
    25  H    7.157556   5.832765   1.772878   1.767681   0.000000
    26  H    7.614958   5.837347   3.092590   2.535653   2.490320
    27  H    7.904623   5.877732   2.543024   3.096848   2.496131
    28  H    4.735042   3.005783   3.595546   2.711194   4.248187
    29  H    8.017184   5.562080   4.108402   4.745390   4.814664
    30  H    7.368309   4.860535   5.612999   5.973179   6.670416
    31  O    5.924642   4.092870   7.339743   7.386189   8.656600
    32  H    6.834437   5.066162   8.187688   8.226354   9.458863
    33  H    5.620038   3.916011   7.406460   7.595042   8.852292
    34  C    7.788633   7.536621   9.677150   8.305851   9.841440
    35  H    8.841566   8.461664  10.337706   8.943170  10.384666
    36  H    7.302363   7.056730   8.858494   7.401190   8.917973
    37  H    7.844224   7.929890  10.322121   8.927418  10.522363
    38  C    7.308365   6.777537   9.315686   8.159431   9.719806
    39  H    6.294395   5.920002   8.814036   7.719419   9.359940
    40  H    8.025402   7.536469  10.292843   9.200433  10.758516
    41  C    7.612265   6.558532   8.618280   7.565727   8.981733
    42  H    8.669273   7.574896   9.313319   8.219822   9.531459
    43  H    7.085086   5.950847   7.646883   6.527789   7.928157
    44  C    7.584045   6.241322   8.609153   7.837693   9.213478
    45  O    6.633143   5.123196   7.771670   7.178086   8.577914
    46  N    8.792620   7.396397   9.741114   9.055600  10.351208
    47  H    9.025465   7.517116   9.989507   9.470181  10.726405
    48  H    9.591504   8.284895  10.476262   9.691767  10.963710
    49  Zn   5.092194   3.236284   6.166224   5.806947   7.228615
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.756897   0.000000
    28  H    3.319415   4.070052   0.000000
    29  H    3.455648   2.525821   4.220671   0.000000
    30  H    5.214169   4.806161   4.250549   2.558807   0.000000
    31  O    7.576683   7.537442   5.024645   5.813142   3.488737
    32  H    8.219389   8.186070   5.804247   6.284511   3.800547
    33  H    8.022837   7.852967   5.416293   6.196973   3.999206
    34  C    8.368929   9.717352   6.181702   9.406297   8.344083
    35  H    8.745123  10.151340   6.873397   9.819631   8.812778
    36  H    7.537164   8.957641   5.473055   8.888626   8.088869
    37  H    9.220085  10.562707   6.871412  10.306750   9.189115
    38  C    8.173094   9.316567   5.723370   8.646619   7.255515
    39  H    8.031031   9.079129   5.260699   8.433531   6.987159
    40  H    9.166776  10.252271   6.699499   9.405876   7.813011
    41  C    7.169678   8.261574   5.077541   7.433010   6.101330
    42  H    7.555655   8.719671   5.856539   7.900285   6.682524
    43  H    6.139422   7.306172   4.133328   6.701955   5.669704
    44  C    7.393953   8.199814   5.188948   6.943688   5.193720
    45  O    6.951333   7.558710   4.477379   6.200680   4.277399
    46  N    8.408416   9.135513   6.426816   7.648378   5.740953
    47  H    8.818589   9.369385   6.828551   7.655750   5.534223
    48  H    8.930323   9.767096   7.121228   8.366101   6.594239
    49  Zn   6.015752   6.363996   3.205932   5.130386   3.350548
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976463   0.000000
    33  H    0.977112   1.613484   0.000000
    34  C    7.317916   7.514454   8.006347   0.000000
    35  H    8.016310   8.128064   8.770563   1.096915   0.000000
    36  H    7.364900   7.682917   8.028003   1.097746   1.775071
    37  H    7.853721   8.062964   8.462149   1.095686   1.768101
    38  C    5.940898   6.055589   6.658949   1.541914   2.194123
    39  H    5.346494   5.575692   5.959890   2.177424   3.096400
    40  H    6.216413   6.179556   6.930789   2.173003   2.534053
    41  C    5.415972   5.485443   6.264246   2.563321   2.828381
    42  H    6.300151   6.273893   7.191272   2.771076   2.589190
    43  H    5.405744   5.640160   6.223472   2.801317   3.173168
    44  C    4.229532   4.135584   5.134458   3.908504   4.227053
    45  O    2.990563   3.042721   3.885873   4.646020   5.176434
    46  N    4.771852   4.401158   5.692400   4.692401   4.782769
    47  H    4.394004   3.846023   5.292379   5.630133   5.769351
    48  H    5.785424   5.398412   6.702359   4.588801   4.454897
    49  Zn   2.073330   2.739954   2.732790   5.725114   6.455082
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773246   0.000000
    38  C    2.196438   2.181206   0.000000
    39  H    2.543670   2.511843   1.099303   0.000000
    40  H    3.094844   2.505628   1.098271   1.767300   0.000000
    41  C    2.827576   3.517690   1.562395   2.187537   2.189047
    42  H    3.127619   3.779328   2.182354   3.085026   2.538270
    43  H    2.620972   3.803947   2.186614   2.522330   3.088467
    44  C    4.235727   4.718273   2.546178   2.782475   2.774135
    45  O    4.802847   5.367944   3.258327   3.048945   3.612159
    46  N    5.211058   5.453184   3.361963   3.784628   3.177661
    47  H    6.147675   6.334518   4.226039   4.494189   3.970079
    48  H    5.213418   5.349105   3.457232   4.124500   3.120231
    49  Zn   5.573267   6.355398   4.550518   3.968643   5.133773
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096599   0.000000
    43  H    1.095996   1.769104   0.000000
    44  C    1.512535   2.152408   2.134119   0.000000
    45  O    2.458580   3.312018   2.650682   1.291880   0.000000
    46  N    2.455759   2.582129   3.274247   1.344479   2.274739
    47  H    3.395494   3.590010   4.130835   2.059435   2.510832
    48  H    2.633270   2.352445   3.561892   2.062643   3.199963
    49  Zn   3.947186   4.909779   3.643486   3.193728   1.971226
                   46         47         48         49
    46  N    0.000000
    47  H    1.015193   0.000000
    48  H    1.014101   1.736898   0.000000
    49  Zn   4.223531   4.300120   5.157792   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.372410   -4.641547    0.886109
      2          6           0        3.569208   -3.575027   -0.222009
      3          6           0        2.336985   -2.755307   -0.492834
      4          6           0        2.132379   -1.389386   -0.611558
      5          7           0        1.069940   -3.323992   -0.689577
      6          6           0        0.155746   -2.338858   -0.912660
      7          7           0        0.771533   -1.135860   -0.873485
      8          6           0       -4.499017   -2.410875    2.095783
      9          6           0       -4.747115   -0.892250    1.911767
     10          6           0       -3.836331   -0.263967    0.888000
     11          6           0       -2.464340   -0.334670    0.701250
     12          7           0       -4.289463    0.580120   -0.136125
     13          6           0       -3.234228    0.992892   -0.894672
     14          7           0       -2.096900    0.449910   -0.411580
     15          1           0        3.059485   -4.186934    1.833047
     16          1           0        4.314883   -5.170192    1.061538
     17          1           0        2.630884   -5.401007    0.602426
     18          1           0        4.378708   -2.893308    0.060080
     19          1           0        3.891712   -4.069241   -1.149603
     20          1           0        2.861138   -0.598910   -0.536791
     21          1           0        0.868634   -4.317722   -0.659403
     22          1           0       -0.893777   -2.513923   -1.089415
     23          1           0       -4.668365   -2.959067    1.161886
     24          1           0       -3.476285   -2.610888    2.438504
     25          1           0       -5.183490   -2.809488    2.851670
     26          1           0       -4.610968   -0.386001    2.876572
     27          1           0       -5.792614   -0.724801    1.621336
     28          1           0       -1.739287   -0.877460    1.285840
     29          1           0       -5.258901    0.838962   -0.289049
     30          1           0       -3.317965    1.647217   -1.747467
     31          8           0       -0.184213    0.967176   -3.121667
     32          1           0        0.030407    1.824630   -3.536627
     33          1           0       -0.171109    0.241808   -3.776204
     34          6           0        3.414731    1.967806    3.171046
     35          1           0        3.448074    2.892425    3.760275
     36          1           0        2.697332    1.287814    3.648535
     37          1           0        4.406257    1.505043    3.228075
     38          6           0        3.035930    2.249847    1.703238
     39          1           0        3.041153    1.312870    1.128334
     40          1           0        3.786096    2.910952    1.248936
     41          6           0        1.625043    2.912702    1.597896
     42          1           0        1.617730    3.835422    2.190401
     43          1           0        0.873115    2.239223    2.024790
     44          6           0        1.251059    3.211876    0.163186
     45          8           0        0.754480    2.314335   -0.622170
     46          7           0        1.485193    4.446485   -0.314878
     47          1           0        1.290565    4.676186   -1.284401
     48          1           0        1.873531    5.175239    0.273775
     49         30           0       -0.192532    0.645433   -1.073470
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1974953      0.1682255      0.1219290
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1925.1166479531 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12397 LenP2D=   47594.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.85D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001087    0.001872   -0.000667 Ang=  -0.26 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08944157     A.U. after   11 cycles
            NFock= 11  Conv=0.96D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12397 LenP2D=   47594.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000070172    0.000072383    0.000042938
      3        6          -0.000311633   -0.000314025   -0.000025843
      4        6          -0.000115794   -0.000135551   -0.000457823
      5        7           0.000149022    0.000251348   -0.000239706
      6        6          -0.000725856   -0.000107564   -0.000044549
      7        7           0.001675746    0.000817768    0.001552043
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000032976    0.000370013   -0.000126495
     10        6          -0.000097576   -0.000043994    0.000192475
     11        6           0.000099478    0.000222860   -0.000221044
     12        7           0.000237650   -0.000098268    0.000201245
     13        6          -0.000461732    0.000130891   -0.000058218
     14        7           0.000854058   -0.000364052    0.000500790
     15        1           0.000072829   -0.000027647    0.000003297
     16        1           0.000038555   -0.000055683   -0.000053570
     17        1           0.000006375   -0.000052150    0.000101163
     18        1          -0.000013188   -0.000047047   -0.000016005
     19        1          -0.000014439    0.000026036    0.000016825
     20        1           0.000018951   -0.000023528    0.000057837
     21        1          -0.000054611   -0.000014343   -0.000030362
     22        1          -0.000000298   -0.000098425    0.000166171
     23        1           0.000031747    0.000059681   -0.000010211
     24        1           0.000008628    0.000009124    0.000048430
     25        1          -0.000039762    0.000027233    0.000007474
     26        1           0.000138929   -0.000196097   -0.000043072
     27        1           0.000004489    0.000200955   -0.000054608
     28        1           0.000049184   -0.000070069   -0.000004354
     29        1          -0.000030231   -0.000135325    0.000056716
     30        1           0.000098242    0.000064123   -0.000035134
     31        8          -0.000633057    0.000676756    0.000411583
     32        1           0.000163919   -0.000176298    0.000112786
     33        1           0.000618782   -0.000479239   -0.000845378
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000019403    0.000040737   -0.000063885
     36        1          -0.000028529   -0.000031065    0.000041239
     37        1          -0.000023818    0.000034095    0.000035410
     38        6          -0.000054504   -0.000062229   -0.000047513
     39        1           0.000048062   -0.000044619    0.000059311
     40        1          -0.000034026   -0.000013446   -0.000055847
     41        6          -0.000262483   -0.000093810    0.000026004
     42        1           0.000074381    0.000082846   -0.000026003
     43        1           0.000056234    0.000088227   -0.000035339
     44        6           0.000492085    0.000394560   -0.000088254
     45        8           0.000574835   -0.000517587    0.000326848
     46        7          -0.000285276   -0.000015486   -0.000043609
     47        1           0.000044823    0.000067998   -0.000032595
     48        1          -0.000026495    0.000022697    0.000069972
     49       30          -0.002365837   -0.000086392   -0.001256896
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002365837 RMS     0.000368600

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001421283 RMS     0.000212659
 Search for a local minimum.
 Step number  20 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   19   20
 DE= -1.78D-04 DEPred=-1.34D-04 R= 1.33D+00
 TightC=F SS=  1.41D+00  RLast= 5.29D-01 DXNew= 5.0454D+00 1.5864D+00
 Trust test= 1.33D+00 RLast= 5.29D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00136   0.00229   0.00232   0.00234
     Eigenvalues ---    0.00247   0.00480   0.00630   0.00787   0.00941
     Eigenvalues ---    0.01230   0.01453   0.01505   0.01631   0.01897
     Eigenvalues ---    0.01932   0.01970   0.02048   0.02160   0.02258
     Eigenvalues ---    0.02302   0.02399   0.02438   0.02795   0.03200
     Eigenvalues ---    0.03422   0.03599   0.03706   0.03903   0.04010
     Eigenvalues ---    0.04068   0.04206   0.04424   0.04728   0.04801
     Eigenvalues ---    0.04934   0.05268   0.05337   0.05348   0.05361
     Eigenvalues ---    0.05370   0.05447   0.05498   0.05557   0.05571
     Eigenvalues ---    0.06743   0.08030   0.08327   0.09127   0.09473
     Eigenvalues ---    0.09585   0.11106   0.11925   0.12279   0.12610
     Eigenvalues ---    0.12894   0.12929   0.13289   0.14563   0.15405
     Eigenvalues ---    0.15853   0.15976   0.15994   0.15997   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16002   0.16004   0.16006   0.16018   0.16029
     Eigenvalues ---    0.16041   0.16051   0.16165   0.16378   0.17563
     Eigenvalues ---    0.20795   0.22017   0.22164   0.22431   0.22837
     Eigenvalues ---    0.23094   0.23611   0.23918   0.24752   0.24998
     Eigenvalues ---    0.25121   0.25810   0.27288   0.27433   0.27779
     Eigenvalues ---    0.28414   0.30404   0.31993   0.32163   0.33466
     Eigenvalues ---    0.33576   0.33859   0.33869   0.33899   0.33934
     Eigenvalues ---    0.33961   0.33968   0.33973   0.34046   0.34082
     Eigenvalues ---    0.34125   0.34163   0.34175   0.34187   0.34216
     Eigenvalues ---    0.34227   0.36184   0.36276   0.36342   0.36424
     Eigenvalues ---    0.39632   0.40297   0.42740   0.43078   0.44956
     Eigenvalues ---    0.45097   0.45135   0.45172   0.45453   0.45702
     Eigenvalues ---    0.50243   0.50822   0.51366   0.51815   0.53523
     Eigenvalues ---    0.53662   0.56549   0.701441000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    20   19   18   17   16
 RFO step:  Lambda=-4.38937956D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.15053   -2.00195   -0.01980    1.04177   -0.17055
 Iteration  1 RMS(Cart)=  0.05045361 RMS(Int)=  0.00100553
 Iteration  2 RMS(Cart)=  0.00163238 RMS(Int)=  0.00041860
 New curvilinear step failed, DQL= 1.35D-05 SP=-9.60D-02.
 ITry= 1 IFail=1 DXMaxC= 2.43D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04831226 RMS(Int)=  0.00092346
 Iteration  2 RMS(Cart)=  0.00148488 RMS(Int)=  0.00041633
 New curvilinear step failed, DQL= 1.13D-05 SP=-9.68D-02.
 ITry= 2 IFail=1 DXMaxC= 2.30D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04627180 RMS(Int)=  0.00084831
 Iteration  2 RMS(Cart)=  0.00134736 RMS(Int)=  0.00041407
 New curvilinear step failed, DQL= 9.33D-06 SP=-9.82D-02.
 ITry= 3 IFail=1 DXMaxC= 2.17D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04434653 RMS(Int)=  0.00078035
 Iteration  2 RMS(Cart)=  0.00121985 RMS(Int)=  0.00041183
 New curvilinear step failed, DQL= 7.70D-06 SP=-1.00D-01.
 ITry= 4 IFail=1 DXMaxC= 2.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04255252 RMS(Int)=  0.00071992
 Iteration  2 RMS(Cart)=  0.00110252 RMS(Int)=  0.00040957
 New curvilinear step failed, DQL= 6.32D-06 SP=-1.04D-01.
 ITry= 5 IFail=1 DXMaxC= 1.90D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04090741 RMS(Int)=  0.00066734
 Iteration  2 RMS(Cart)=  0.00099575 RMS(Int)=  0.00040730
 New curvilinear step failed, DQL= 5.18D-06 SP=-1.09D-01.
 ITry= 6 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03943014 RMS(Int)=  0.00062296
 Iteration  2 RMS(Cart)=  0.00090019 RMS(Int)=  0.00040499
 New curvilinear step failed, DQL= 4.24D-06 SP=-1.17D-01.
 ITry= 7 IFail=1 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03814037 RMS(Int)=  0.00058707
 Iteration  2 RMS(Cart)=  0.00081692 RMS(Int)=  0.00040263
 New curvilinear step failed, DQL= 3.49D-06 SP=-1.26D-01.
 ITry= 8 IFail=1 DXMaxC= 1.64D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03705762 RMS(Int)=  0.00055981
 Iteration  2 RMS(Cart)=  0.00074753 RMS(Int)=  0.00040021
 New curvilinear step failed, DQL= 2.90D-06 SP=-1.38D-01.
 ITry= 9 IFail=1 DXMaxC= 1.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03620023 RMS(Int)=  0.00054118
 Iteration  2 RMS(Cart)=  0.00069409 RMS(Int)=  0.00039773
 New curvilinear step failed, DQL= 2.46D-06 SP=-1.53D-01.
 ITry=10 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01015131 RMS(Int)=  0.01243820 XScale=  4.99803229
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01015163 RMS(Int)=  0.00932776 XScale=  2.49737326
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01015377 RMS(Int)=  0.00622223 XScale=  1.66407503
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01016161 RMS(Int)=  0.00313956 XScale=  1.24778813
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01019362 RMS(Int)=  0.00052533 XScale=  0.99864084
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00203872 RMS(Int)=  0.00252750 XScale=  1.18854831
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00204024 RMS(Int)=  0.00192014 XScale=  1.13473315
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00204242 RMS(Int)=  0.00132312 XScale=  1.08565677
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00204604 RMS(Int)=  0.00075983 XScale=  1.04077125
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00205509 RMS(Int)=  0.00041127 XScale=  0.99971866
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00012670 RMS(Int)=  0.00040468 XScale=  1.00016014
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000190 RMS(Int)=  0.00040468 XScale=  1.00018501
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003559 RMS(Int)=  0.00003813 XScale=  5.06325902
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003555 RMS(Int)=  0.00002902 XScale=  2.53170032
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003551 RMS(Int)=  0.00002013 XScale=  1.68784283
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003544 RMS(Int)=  0.00001195 XScale=  1.26590535
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003531 RMS(Int)=  0.00000743 XScale=  1.01271866
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000040 RMS(Int)=  0.00000742 XScale=  1.01269475
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00004   0.00000   0.00000   0.00000  -7.67617
    Y1        6.25069  -0.00010   0.00000   0.00000   0.00000   6.25069
    Z1        3.45364   0.00014   0.00000   0.00000   0.00000   3.45364
    X8        7.77061   0.00013   0.00000   0.00000   0.00000   7.77061
    Y8        4.32173   0.00039   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352   0.00005   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852  -0.00005   0.00000   0.00000  -0.00001  -5.43852
   Y34       -6.71216   0.00006   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00008   0.00000   0.00000   0.00000   4.72043
    R1        2.93006  -0.00009  -0.00041   0.00004  -0.00015   2.92991
    R2        2.07120   0.00005  -0.00006   0.00006   0.00000   2.07120
    R3        2.06879  -0.00006   0.00006  -0.00010  -0.00004   2.06876
    R4        2.07622  -0.00005   0.00012  -0.00037  -0.00025   2.07597
    R5        2.84318  -0.00019   0.00055  -0.00100  -0.00012   2.84306
    R6        2.06975   0.00004  -0.00005   0.00002  -0.00003   2.06972
    R7        2.07757   0.00001   0.00007  -0.00001   0.00006   2.07763
    R8        2.61964  -0.00016  -0.00106  -0.00021  -0.00068   2.61896
    R9        2.65068   0.00011   0.00126  -0.00008   0.00097   2.65165
   R10        2.66229   0.00007  -0.00001  -0.00013   0.00025   2.66254
   R11        2.03664   0.00000  -0.00035   0.00028  -0.00007   2.03657
   R12        2.57447  -0.00007  -0.00005  -0.00034  -0.00058   2.57390
   R13        1.91687  -0.00002   0.00004   0.00000   0.00004   1.91691
   R14        2.55493  -0.00031  -0.00048  -0.00028  -0.00068   2.55425
   R15        2.03827  -0.00005  -0.00013  -0.00026  -0.00039   2.03788
   R16        3.84615   0.00004   0.00039  -0.00443  -0.00356   3.84259
   R17        2.92855  -0.00022  -0.00024  -0.00117  -0.00155   2.92700
   R18        2.07126   0.00005   0.00015   0.00014   0.00028   2.07154
   R19        2.07306   0.00001   0.00004   0.00014   0.00018   2.07324
   R20        2.06902  -0.00001  -0.00005  -0.00009  -0.00015   2.06888
   R21        2.84864  -0.00016  -0.00094   0.00014  -0.00099   2.84765
   R22        2.07498   0.00010   0.00004   0.00053   0.00057   2.07554
   R23        2.07479   0.00004   0.00030  -0.00005   0.00025   2.07504
   R24        2.62000  -0.00013  -0.00031   0.00015  -0.00027   2.61973
   R25        2.65010  -0.00006  -0.00031   0.00053   0.00026   2.65036
   R26        2.66510  -0.00011  -0.00015   0.00088   0.00052   2.66562
   R27        2.03711  -0.00006  -0.00040   0.00019  -0.00022   2.03689
   R28        2.57675   0.00021   0.00011  -0.00003   0.00011   2.57686
   R29        1.91804  -0.00004  -0.00002   0.00004   0.00002   1.91807
   R30        2.55059  -0.00017   0.00012  -0.00037  -0.00028   2.55031
   R31        2.03741   0.00002  -0.00006   0.00017   0.00010   2.03752
   R32        3.82778   0.00077   0.00829  -0.00287   0.00526   3.83304
   R33        1.84525   0.00005   0.00049  -0.00050   0.00000   1.84525
   R34        1.84648  -0.00011  -0.00016  -0.00031  -0.00047   1.84600
   R35        3.91803   0.00032   0.01074  -0.00131   0.00943   3.92745
   R36        2.07287  -0.00006   0.00022  -0.00016   0.00006   2.07293
   R37        2.07444  -0.00001  -0.00022   0.00005  -0.00017   2.07427
   R38        2.07055   0.00004   0.00007   0.00007   0.00014   2.07069
   R39        2.91379   0.00008  -0.00054   0.00034  -0.00020   2.91359
   R40        2.07738  -0.00007  -0.00021  -0.00021  -0.00042   2.07696
   R41        2.07543   0.00006   0.00024  -0.00001   0.00023   2.07566
   R42        2.95250  -0.00001   0.00038   0.00034   0.00034   2.95283
   R43        2.07227  -0.00007  -0.00020  -0.00019  -0.00039   2.07189
   R44        2.07113   0.00007  -0.00008   0.00010   0.00002   2.07115
   R45        2.85828   0.00005   0.00101  -0.00068   0.00033   2.85860
   R46        2.44130  -0.00043  -0.00269  -0.00025  -0.00269   2.43861
   R47        2.54070  -0.00005   0.00067   0.00108   0.00175   2.54245
   R48        3.72508  -0.00008   0.00318   0.00223   0.00559   3.73067
   R49        1.91844   0.00004   0.00037  -0.00042  -0.00005   1.91838
   R50        1.91637   0.00001  -0.00010  -0.00003  -0.00014   1.91623
    A1        1.94807  -0.00006  -0.00018  -0.00071  -0.00088   1.94719
    A2        1.91496  -0.00008   0.00021  -0.00009   0.00012   1.91508
    A3        1.95692   0.00014  -0.00012   0.00079   0.00067   1.95759
    A4        1.88351   0.00006  -0.00057   0.00074   0.00017   1.88368
    A5        1.89346  -0.00006   0.00008  -0.00118  -0.00110   1.89237
    A6        1.86358   0.00001   0.00058   0.00050   0.00108   1.86466
    A7        1.98172  -0.00027  -0.00090  -0.00112  -0.00149   1.98022
    A8        1.91545   0.00008  -0.00026  -0.00003  -0.00024   1.91521
    A9        1.90817   0.00007   0.00103   0.00040   0.00107   1.90924
   A10        1.88869   0.00006   0.00092  -0.00032   0.00042   1.88911
   A11        1.91059   0.00011  -0.00020   0.00051   0.00015   1.91074
   A12        1.85490  -0.00003  -0.00057   0.00068   0.00018   1.85507
   A13        2.30924   0.00023   0.00268  -0.00034   0.00288   2.31212
   A14        2.14619  -0.00018  -0.00234   0.00019  -0.00264   2.14355
   A15        1.82776  -0.00004  -0.00034   0.00015  -0.00024   1.82752
   A16        1.91326   0.00003   0.00060  -0.00037   0.00020   1.91346
   A17        2.23566  -0.00001   0.00113  -0.00015   0.00099   2.23665
   A18        2.13420  -0.00002  -0.00177   0.00057  -0.00118   2.13302
   A19        1.91341  -0.00006  -0.00033   0.00004  -0.00021   1.91320
   A20        2.18007  -0.00001  -0.00066   0.00035  -0.00034   2.17973
   A21        2.18965   0.00008   0.00100  -0.00043   0.00055   2.19020
   A22        1.91032   0.00010   0.00026  -0.00021   0.00039   1.91070
   A23        2.16810  -0.00002   0.00103  -0.00026   0.00059   2.16869
   A24        2.20477  -0.00009  -0.00127   0.00047  -0.00098   2.20379
   A25        1.86003  -0.00003  -0.00019   0.00037  -0.00013   1.85990
   A26        2.25662  -0.00121  -0.00411  -0.00120  -0.00424   2.25238
   A27        2.16537   0.00124   0.00518   0.00155   0.00539   2.17076
   A28        1.94357   0.00002  -0.00006   0.00027   0.00022   1.94379
   A29        1.94444   0.00002   0.00053  -0.00010   0.00043   1.94487
   A30        1.91629   0.00005  -0.00019   0.00035   0.00015   1.91644
   A31        1.89552   0.00000   0.00025   0.00045   0.00070   1.89622
   A32        1.88553  -0.00004  -0.00037  -0.00021  -0.00058   1.88495
   A33        1.87629  -0.00005  -0.00018  -0.00080  -0.00099   1.87530
   A34        1.97397  -0.00019  -0.00163   0.00082  -0.00102   1.97296
   A35        1.90457   0.00006   0.00062   0.00001   0.00061   1.90519
   A36        1.91061   0.00007   0.00023   0.00001   0.00037   1.91098
   A37        1.90675   0.00000  -0.00216   0.00029  -0.00179   1.90495
   A38        1.90935   0.00009   0.00238  -0.00113   0.00131   1.91066
   A39        1.85478  -0.00002   0.00068  -0.00005   0.00060   1.85538
   A40        2.30247  -0.00005  -0.00214   0.00174  -0.00048   2.30200
   A41        2.15508   0.00007   0.00146  -0.00150   0.00025   2.15534
   A42        1.82562  -0.00002   0.00032  -0.00024   0.00023   1.82585
   A43        1.91318   0.00011   0.00028  -0.00010   0.00001   1.91320
   A44        2.23727  -0.00006  -0.00001  -0.00014  -0.00006   2.23721
   A45        2.13269  -0.00005  -0.00024   0.00022   0.00007   2.13275
   A46        1.91602  -0.00007  -0.00059   0.00024  -0.00043   1.91558
   A47        2.17991   0.00004   0.00040   0.00008   0.00053   2.18044
   A48        2.18724   0.00003   0.00019  -0.00031  -0.00008   2.18716
   A49        1.90839   0.00000   0.00061   0.00002   0.00049   1.90888
   A50        2.16957  -0.00010  -0.00153  -0.00023  -0.00166   2.16791
   A51        2.20521   0.00010   0.00085   0.00019   0.00113   2.20634
   A52        1.86156  -0.00002  -0.00062   0.00008  -0.00031   1.86126
   A53        2.16095  -0.00006  -0.00363  -0.00113  -0.00438   2.15657
   A54        2.26066   0.00008   0.00304   0.00105   0.00463   2.26529
   A55        1.94364  -0.00049  -0.00072  -0.00120  -0.00332   1.94032
   A56        2.16152  -0.00083  -0.00421  -0.00616  -0.01173   2.14979
   A57        2.14910   0.00142   0.02182   0.01022   0.03070   2.17979
   A58        1.88426  -0.00001  -0.00060   0.00029  -0.00031   1.88395
   A59        1.87606   0.00003  -0.00027   0.00017  -0.00010   1.87596
   A60        1.94404  -0.00010  -0.00121   0.00011  -0.00110   1.94294
   A61        1.88297  -0.00005  -0.00018   0.00006  -0.00013   1.88285
   A62        1.94639   0.00009   0.00122  -0.00065   0.00057   1.94696
   A63        1.92742   0.00004   0.00099   0.00006   0.00104   1.92847
   A64        1.91853   0.00006  -0.00031   0.00055   0.00056   1.91909
   A65        1.91354   0.00002   0.00070  -0.00086   0.00001   1.91355
   A66        1.94296  -0.00012  -0.00048  -0.00003  -0.00134   1.94162
   A67        1.86867  -0.00001   0.00010   0.00063   0.00061   1.86928
   A68        1.90778   0.00001  -0.00087   0.00017  -0.00046   1.90732
   A69        1.91085   0.00005   0.00089  -0.00044   0.00070   1.91155
   A70        1.90348  -0.00008   0.00024  -0.00087  -0.00106   1.90242
   A71        1.90983  -0.00001  -0.00109   0.00095  -0.00036   1.90947
   A72        1.95104   0.00031   0.00036  -0.00044   0.00107   1.95211
   A73        1.87761   0.00004  -0.00056   0.00110   0.00070   1.87831
   A74        1.92243  -0.00015   0.00042  -0.00153  -0.00152   1.92091
   A75        1.89797  -0.00011   0.00057   0.00087   0.00117   1.89914
   A76        2.13443   0.00034   0.00244  -0.00127   0.00220   2.13663
   A77        2.06673  -0.00024  -0.00200  -0.00098  -0.00348   2.06325
   A78        2.08146  -0.00010  -0.00058   0.00230   0.00117   2.08264
   A79        2.11060  -0.00004  -0.00081   0.00061  -0.00018   2.11042
   A80        2.11786  -0.00005  -0.00020  -0.00010  -0.00028   2.11758
   A81        2.05463   0.00009   0.00090  -0.00048   0.00045   2.05507
   A82        1.90577  -0.00029  -0.00574   0.00955   0.00381   1.90958
   A83        1.80388   0.00068   0.01596   0.01029   0.02542   1.82930
   A84        2.08394   0.00042   0.00402  -0.00940  -0.00249   2.08145
   A85        1.91937  -0.00005   0.00458  -0.00341   0.00096   1.92033
   A86        2.04720  -0.00036  -0.01194  -0.00241  -0.01559   2.03161
   A87        1.66379  -0.00024  -0.00256  -0.00458  -0.00663   1.65716
   A88        2.79142   0.00026   0.03166  -0.00939   0.02199   2.81341
   A89        3.43131  -0.00013   0.00647   0.00221   0.00647   3.43778
    D1       -1.01255   0.00003  -0.00614   0.00603  -0.00020  -1.01275
    D2        1.10353  -0.00003  -0.00577   0.00483  -0.00085   1.10269
    D3        3.13163   0.00002  -0.00602   0.00585  -0.00016   3.13147
    D4       -3.09952   0.00005  -0.00545   0.00561   0.00007  -3.09945
    D5       -0.98343  -0.00001  -0.00508   0.00441  -0.00058  -0.98401
    D6        1.04466   0.00004  -0.00532   0.00543   0.00011   1.04478
    D7        1.11600   0.00000  -0.00623   0.00455  -0.00178   1.11422
    D8       -3.05110  -0.00005  -0.00586   0.00335  -0.00242  -3.05352
    D9       -1.02300  -0.00001  -0.00611   0.00437  -0.00173  -1.02474
   D10        2.29929  -0.00004  -0.00376  -0.02439  -0.02771   2.27157
   D11       -0.84474  -0.00003  -0.00084  -0.02165  -0.02220  -0.86694
   D12        0.16828   0.00000  -0.00349  -0.02338  -0.02673   0.14155
   D13       -2.97576   0.00001  -0.00057  -0.02064  -0.02121  -2.99697
   D14       -1.84623  -0.00006  -0.00321  -0.02428  -0.02725  -1.87348
   D15        1.29293  -0.00004  -0.00029  -0.02154  -0.02174   1.27119
   D16        3.14017   0.00008   0.00106   0.00364   0.00429  -3.13873
   D17        0.01034   0.00006   0.00394  -0.00057   0.00336   0.01369
   D18        0.00069   0.00007  -0.00146   0.00126  -0.00050   0.00019
   D19       -3.12914   0.00005   0.00142  -0.00294  -0.00143  -3.13058
   D20       -3.14134  -0.00010   0.00172  -0.00558  -0.00357   3.13828
   D21        0.01077  -0.00003  -0.00096  -0.00184  -0.00267   0.00811
   D22       -0.00161  -0.00009   0.00397  -0.00348   0.00065  -0.00097
   D23       -3.13268  -0.00002   0.00129   0.00025   0.00154  -3.13114
   D24        0.00046  -0.00003  -0.00154   0.00138   0.00019   0.00065
   D25        3.09088   0.00022   0.01539   0.01698   0.03283   3.12371
   D26        3.13111  -0.00001  -0.00420   0.00529   0.00107   3.13218
   D27       -0.06165   0.00024   0.01273   0.02089   0.03371  -0.02794
   D28        0.00198   0.00007  -0.00513   0.00452  -0.00056   0.00142
   D29       -3.13783   0.00008   0.00038   0.00134   0.00146  -3.13637
   D30        3.13298   0.00000  -0.00246   0.00077  -0.00147   3.13151
   D31       -0.00683   0.00001   0.00305  -0.00242   0.00055  -0.00628
   D32       -0.00148  -0.00003   0.00405  -0.00359   0.00023  -0.00126
   D33       -3.09528  -0.00017  -0.01133  -0.01806  -0.03014  -3.12542
   D34        3.13828  -0.00003  -0.00161  -0.00032  -0.00184   3.13644
   D35        0.04448  -0.00018  -0.01700  -0.01479  -0.03221   0.01228
   D36       -2.58828  -0.00001  -0.03172   0.01189  -0.02018  -2.60846
   D37        1.65247  -0.00016  -0.04175   0.00629  -0.03641   1.61606
   D38       -0.16411  -0.00047  -0.05341   0.00887  -0.04372  -0.20784
   D39        0.49410   0.00023  -0.01239   0.02988   0.01751   0.51162
   D40       -1.54833   0.00007  -0.02243   0.02429   0.00128  -1.54705
   D41        2.91827  -0.00023  -0.03409   0.02687  -0.00603   2.91224
   D42       -1.05872  -0.00005  -0.00239   0.00105  -0.00138  -1.06010
   D43        3.09832   0.00003   0.00100   0.00012   0.00116   3.09947
   D44        1.07513  -0.00002  -0.00030   0.00017  -0.00012   1.07500
   D45        1.06043  -0.00002  -0.00174   0.00175  -0.00003   1.06039
   D46       -1.06572   0.00006   0.00165   0.00081   0.00250  -1.06322
   D47       -3.08891   0.00001   0.00035   0.00086   0.00122  -3.08769
   D48        3.13697  -0.00005  -0.00176   0.00091  -0.00089   3.13607
   D49        1.01082   0.00003   0.00163  -0.00002   0.00164   1.01246
   D50       -1.01237  -0.00001   0.00033   0.00003   0.00037  -1.01201
   D51       -0.84446   0.00027   0.00061   0.06165   0.06244  -0.78202
   D52        2.30116   0.00025  -0.00360   0.06340   0.05998   2.36114
   D53        1.28047   0.00022  -0.00122   0.06243   0.06126   1.34173
   D54       -1.85709   0.00021  -0.00543   0.06418   0.05880  -1.79830
   D55       -2.97901   0.00024  -0.00028   0.06190   0.06171  -2.91730
   D56        0.16661   0.00023  -0.00449   0.06365   0.05924   0.22586
   D57       -3.13803  -0.00007  -0.00903   0.00340  -0.00557   3.13959
   D58       -0.00686  -0.00003  -0.00493   0.00125  -0.00364  -0.01049
   D59        0.00009  -0.00006  -0.00547   0.00189  -0.00344  -0.00335
   D60        3.13127  -0.00002  -0.00137  -0.00026  -0.00151   3.12975
   D61        3.13704   0.00007   0.00817  -0.00378   0.00417   3.14121
   D62       -0.00923   0.00007   0.01073  -0.00235   0.00832  -0.00092
   D63       -0.00145   0.00006   0.00484  -0.00244   0.00227   0.00082
   D64        3.13546   0.00006   0.00740  -0.00101   0.00642  -3.14130
   D65        0.00129   0.00004   0.00419  -0.00068   0.00341   0.00470
   D66       -3.13653   0.00010   0.01100  -0.00018   0.01103  -3.12549
   D67       -3.13063   0.00000   0.00036   0.00132   0.00162  -3.12901
   D68        0.01475   0.00007   0.00718   0.00182   0.00924   0.02399
   D69        0.00234  -0.00004  -0.00242   0.00212  -0.00022   0.00212
   D70        3.13829  -0.00006  -0.00477  -0.00066  -0.00522   3.13307
   D71       -3.13455  -0.00004  -0.00498   0.00068  -0.00439  -3.13894
   D72        0.00141  -0.00007  -0.00734  -0.00210  -0.00939  -0.00798
   D73       -0.00219   0.00000  -0.00105  -0.00088  -0.00192  -0.00411
   D74        3.13533  -0.00007  -0.00926  -0.00143  -0.01021   3.12511
   D75       -3.13801   0.00003   0.00136   0.00198   0.00323  -3.13477
   D76       -0.00049  -0.00004  -0.00685   0.00143  -0.00506  -0.00554
   D77        0.65150  -0.00019   0.02608  -0.03018  -0.00402   0.64748
   D78        2.61937   0.00043   0.04359  -0.01459   0.02896   2.64833
   D79       -1.78967  -0.00010   0.03624  -0.02385   0.01301  -1.77666
   D80       -2.48540  -0.00011   0.03508  -0.02954   0.00550  -2.47990
   D81       -0.51753   0.00052   0.05259  -0.01396   0.03848  -0.47905
   D82        1.35662  -0.00002   0.04525  -0.02321   0.02253   1.37915
   D83       -2.36699  -0.00031  -0.03499   0.00793  -0.02778  -2.39477
   D84        1.88336  -0.00030  -0.03896  -0.00696  -0.04629   1.83707
   D85       -0.23890   0.00024  -0.02598  -0.00092  -0.02609  -0.26499
   D86        0.49617   0.00011   0.03987   0.02133   0.06067   0.55684
   D87       -1.53667   0.00012   0.03590   0.00644   0.04217  -1.49450
   D88        2.62426   0.00066   0.04888   0.01248   0.06237   2.68662
   D89        3.10998   0.00002  -0.00427   0.00013  -0.00409   3.10589
   D90        1.06030  -0.00001  -0.00462  -0.00046  -0.00517   1.05513
   D91       -1.05670  -0.00001  -0.00590   0.00069  -0.00517  -1.06188
   D92       -1.06678   0.00000  -0.00503   0.00012  -0.00485  -1.07163
   D93       -3.11646  -0.00003  -0.00538  -0.00047  -0.00593  -3.12239
   D94        1.04972  -0.00003  -0.00666   0.00069  -0.00594   1.04379
   D95        1.02672   0.00002  -0.00380  -0.00019  -0.00394   1.02278
   D96       -1.02297  -0.00001  -0.00415  -0.00078  -0.00501  -1.02798
   D97       -3.13997  -0.00001  -0.00543   0.00038  -0.00502   3.13820
   D98        0.99753  -0.00004  -0.00853  -0.02296  -0.03165   0.96588
   D99       -1.05203  -0.00003  -0.00736  -0.02433  -0.03167  -1.08370
   D100       3.12757  -0.00008  -0.00757  -0.02577  -0.03359   3.09398
   D101       3.12029  -0.00003  -0.00982  -0.02217  -0.03212   3.08817
   D102       1.07073  -0.00002  -0.00866  -0.02354  -0.03214   1.03859
   D103      -1.03285  -0.00007  -0.00887  -0.02498  -0.03406  -1.06691
   D104      -1.12105  -0.00001  -0.00969  -0.02156  -0.03125  -1.15230
   D105       3.11258   0.00000  -0.00853  -0.02293  -0.03127   3.08130
   D106       1.00899  -0.00005  -0.00874  -0.02438  -0.03319   0.97580
   D107       1.43670   0.00010  -0.01210   0.01802   0.00611   1.44280
   D108      -1.66853   0.00010  -0.00717   0.01622   0.00930  -1.65922
   D109      -2.72737   0.00011  -0.01125   0.01556   0.00443  -2.72294
   D110       0.45060   0.00010  -0.00632   0.01376   0.00763   0.45822
   D111      -0.67379   0.00000  -0.01134   0.01653   0.00509  -0.66870
   D112       2.50417  -0.00001  -0.00640   0.01474   0.00828   2.51246
   D113      -0.89655   0.00037   0.02967   0.00173   0.03034  -0.86620
   D114       1.32108   0.00002   0.01967   0.00243   0.02155   1.34263
   D115      -2.88062  -0.00041   0.01858  -0.00547   0.01213  -2.86850
   D116       2.32749   0.00026   0.00391   0.01061   0.01445   2.34194
   D117      -1.73807  -0.00009  -0.00609   0.01132   0.00565  -1.73242
   D118       0.34341  -0.00052  -0.00718   0.00342  -0.00377   0.33964
   D119       3.08993   0.00003  -0.00424   0.00086  -0.00339   3.08654
   D120      -0.03603   0.00002  -0.00156  -0.00121  -0.00277  -0.03880
   D121      -0.01642   0.00002   0.00048  -0.00081  -0.00032  -0.01674
   D122       3.14081   0.00001   0.00316  -0.00287   0.00029   3.14110
         Item               Value     Threshold  Converged?
 Maximum Force            0.001421     0.000450     NO 
 RMS     Force            0.000214     0.000300     YES
 Maximum Displacement     0.243219     0.001800     NO 
 RMS     Displacement     0.050765     0.001200     NO 
 Predicted change in Energy=-9.150838D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062055    3.307722    1.827587
      2          6           0       -4.095456    2.527548    0.488154
      3          6           0       -2.744641    2.029748    0.051159
      4          6           0       -2.295647    0.787219   -0.367443
      5          7           0       -1.609688    2.853473    0.003038
      6          6           0       -0.537385    2.130105   -0.423667
      7          7           0       -0.919634    0.855811   -0.662468
      8          6           0        4.112028    2.286962    2.563082
      9          6           0        4.674300    0.973608    1.964718
     10          6           0        3.845656    0.443294    0.823269
     11          6           0        2.476405    0.297371    0.662965
     12          7           0        4.395171   -0.034611   -0.375343
     13          6           0        3.396849   -0.444315   -1.208976
     14          7           0        2.204222   -0.252743   -0.607091
     15          1           0       -3.651714    2.696601    2.639647
     16          1           0       -5.078042    3.603180    2.108530
     17          1           0       -3.470864    4.230778    1.754881
     18          1           0       -4.765475    1.665892    0.578680
     19          1           0       -4.521604    3.168372   -0.297023
     20          1           0       -2.862715   -0.122283   -0.480120
     21          1           0       -1.593861    3.834987    0.258683
     22          1           0        0.456749    2.530799   -0.542349
     23          1           0        4.081828    3.086524    1.813769
     24          1           0        3.101033    2.144056    2.964474
     25          1           0        4.748812    2.620893    3.388665
     26          1           0        4.728983    0.212146    2.754348
     27          1           0        5.704871    1.138268    1.623315
     28          1           0        1.693954    0.539601    1.363620
     29          1           0        5.387267   -0.068409   -0.587055
     30          1           0        3.558237   -0.846081   -2.196432
     31          8           0        0.294731   -0.495883   -3.366743
     32          1           0        0.243442   -1.279083   -3.947643
     33          1           0        0.174506    0.329275   -3.875584
     34          6           0       -2.877943   -3.551923    2.497944
     35          1           0       -2.741200   -4.590355    2.823902
     36          1           0       -2.279348   -2.909233    3.156335
     37          1           0       -3.933023   -3.296346    2.646865
     38          6           0       -2.482577   -3.372011    1.018592
     39          1           0       -2.662467   -2.333842    0.705826
     40          1           0       -3.112621   -4.013271    0.387487
     41          6           0       -0.978656   -3.727388    0.787157
     42          1           0       -0.792141   -4.744644    1.151140
     43          1           0       -0.349422   -3.045655    1.370713
     44          6           0       -0.592684   -3.619308   -0.671483
     45          8           0       -0.278528   -2.495522   -1.222566
     46          7           0       -0.625008   -4.735194   -1.422396
     47          1           0       -0.420191   -4.701323   -2.416107
     48          1           0       -0.867439   -5.634155   -1.020713
     49         30           0        0.330588   -0.618951   -1.292381
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550441   0.000000
     3  C    2.554309   1.504483   0.000000
     4  C    3.780382   2.645771   1.385894   0.000000
     5  N    3.090214   2.553547   1.403194   2.208439   0.000000
     6  C    4.344908   3.694488   2.259980   2.213140   1.362047
     7  N    4.699687   3.768883   2.284304   1.408956   2.215790
     8  C    8.270341   8.469120   7.306834   7.203853   6.293869
     9  C    9.043827   9.027934   7.734198   7.352134   6.846210
    10  C    8.470271   8.216913   6.822390   6.265116   6.020176
    11  C    7.291777   6.942161   5.534867   4.906544   4.864701
    12  N    9.356750   8.910725   7.444487   6.741106   6.674019
    13  C    8.884467   8.236920   6.739942   5.884672   6.116355
    14  N    7.607286   6.972483   5.489472   4.624692   4.956486
    15  H    1.096034   2.203272   2.822720   3.811463   3.338590
    16  H    1.094739   2.179009   3.486148   4.669240   4.126092
    17  H    1.098557   2.212624   2.876561   4.212303   2.903429
    18  H    2.179489   1.095250   2.120010   2.786982   3.420629
    19  H    2.178204   1.099437   2.138994   3.260327   2.944224
    20  H    4.304516   3.078767   2.219783   1.077709   3.264758
    21  H    2.971776   2.831965   2.150871   3.189582   1.014384
    22  H    5.161376   4.667388   3.294268   3.262875   2.161418
    23  H    8.146899   8.302872   7.129113   7.121565   5.977158
    24  H    7.345506   7.620281   6.532409   6.485895   5.609302
    25  H    8.974412   9.308208   8.224368   8.191160   7.207432
    26  H    9.366100   9.400395   8.152666   7.708548   7.397639
    27  H   10.007053   9.963187   8.640640   8.251948   7.685701
    28  H    6.403859   6.183498   4.862532   4.356009   4.256670
    29  H   10.320778   9.890253   8.422441   7.733531   7.605458
    30  H    9.566382   8.784497   7.283428   6.346717   6.725460
    31  O    7.773677   6.578381   5.224810   4.165598   5.118635
    32  H    8.539870   7.279614   5.988942   4.851228   6.009991
    33  H    7.703619   6.489005   5.179994   4.314907   4.959701
    34  C    6.993298   6.517788   6.095866   5.232367   6.990144
    35  H    8.069505   7.612770   7.177317   6.269091   8.040408
    36  H    6.602586   6.322660   5.852534   5.106960   6.603068
    37  H    6.655942   6.213224   6.042948   5.333156   7.085758
    38  C    6.911444   6.139018   5.493961   4.388078   6.367883
    39  H    5.919834   5.072864   4.413192   3.320766   5.339522
    40  H    7.521452   6.615014   6.063547   4.927684   7.039800
    41  C    7.751298   6.994860   6.066714   4.842442   6.657385
    42  H    8.717253   8.014750   7.135447   5.930272   7.727736
    43  H    7.372773   6.772907   5.765242   4.636798   6.185347
    44  C    8.140370   7.169240   6.088100   4.733920   6.586817
    45  O    7.569423   6.536569   5.308688   3.946694   5.646755
    46  N    9.330818   8.272945   7.240763   5.865236   7.783914
    47  H    9.768158   8.613877   7.536431   6.151296   8.021353
    48  H    9.913402   8.905625   7.962927   6.610641   8.581307
    49  Zn   6.666954   5.714948   4.275247   3.119284   4.183361
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351653   0.000000
     8  C    5.528320   6.145729   0.000000
     9  C    5.848379   6.181268   1.548899   0.000000
    10  C    4.859139   5.008549   2.548924   1.506914   0.000000
    11  C    3.690883   3.688049   3.200653   2.642461   1.386304
    12  N    5.386877   5.396521   3.755558   2.563260   1.402508
    13  C    4.766817   4.541037   4.711664   3.703339   2.262587
    14  N    3.637035   3.315182   4.487741   3.770865   2.285760
    15  H    4.404981   4.664411   7.774918   8.529170   8.036615
    16  H    5.403659   5.702528   9.294967  10.101658   9.553489
    17  H    4.214759   4.872654   7.869680   8.774787   8.291224
    18  H    4.370004   4.121550   9.117765   9.566071   8.700928
    19  H    4.119228   4.296008   9.137652   9.720963   8.870859
    20  H    3.237839   2.182999   7.982016   7.999051   6.857182
    21  H    2.118577   3.190391   6.345377   7.098443   6.435114
    22  H    1.078399   2.171277   4.802523   5.147618   4.208002
    23  H    5.220919   6.010196   1.096212   2.199596   2.832584
    24  H    4.971699   5.565972   1.097109   2.201052   2.834046
    25  H    6.535949   7.187382   1.094802   2.178698   3.484090
    26  H    6.443057   6.632933   2.173034   1.098331   2.136063
    27  H    6.643767   7.013462   2.177111   1.098064   2.140033
    28  H    3.271540   3.322027   3.215441   3.071179   2.220602
    29  H    6.321524   6.374705   4.134897   2.847045   2.151143
    30  H    5.364187   5.029990   5.724999   4.676754   3.296011
    31  O    4.031120   3.258046   7.581478   7.054397   5.572013
    32  H    4.964943   4.086918   8.370912   7.724191   6.221264
    33  H    3.957967   3.434894   7.796988   7.400840   5.964022
    34  C    6.804371   5.766394   9.108047   8.820495   7.998317
    35  H    7.782550   6.718154   9.712479   9.310506   8.528003
    36  H    6.422288   5.532417   8.258455   8.052926   7.361950
    37  H    7.099640   6.105129   9.793017   9.632437   8.821466
    38  C    6.011420   4.810741   8.825997   8.426176   7.391971
    39  H    5.071346   3.883759   8.408033   8.145685   7.076860
    40  H    6.710505   5.442385   9.829634   9.380446   8.274570
    41  C    5.997587   4.807350   8.077214   7.445934   6.377294
    42  H    7.057414   5.888168   8.688379   7.952502   6.966445
    43  H    5.481207   4.436260   7.054296   6.461046   5.483717
    44  C    5.755017   4.487055   8.214667   7.468973   6.199829
    45  O    4.701242   3.457768   7.515336   6.835507   5.461774
    46  N    6.938117   5.650100   9.361314   8.493858   7.200457
    47  H    7.117019   5.848626   9.704095   8.794902   7.426849
    48  H    7.794173   6.500055  10.019120   9.126127   7.908787
    49  Zn   3.010872   2.033413   6.132554   5.657983   4.237929
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206798   0.000000
    13  C    2.213929   1.363616   0.000000
    14  N    1.410585   2.213943   1.349564   0.000000
    15  H    6.871493   9.016764   8.623195   7.316552   0.000000
    16  H    8.371839  10.447244   9.960514   8.676065   1.771548
    17  H    7.213458   9.198147   8.820795   7.608382   1.780230
    18  H    7.370535   9.365858   8.618133   7.325565   2.559377
    19  H    7.624720   9.474920   8.751289   7.552279   3.098920
    20  H    5.476218   7.259172   6.310078   5.070207   4.278033
    21  H    5.407887   7.158512   6.735996   5.646640   3.346591
    22  H    3.243454   4.703232   4.235550   3.287243   5.199236
    23  H    3.417764   3.825164   4.698192   4.531741   7.787284
    24  H    3.016182   4.192346   4.919844   4.393745   6.783098
    25  H    4.241701   4.620013   5.688726   5.540648   8.434192
    26  H    3.074940   3.157101   4.232430   4.229635   8.741953
    27  H    3.471653   2.661878   3.981634   4.377689   9.539760
    28  H    1.077878   3.263477   3.238239   2.184464   5.903987
    29  H    3.188960   1.014997   2.118928   3.188441   9.987996
    30  H    3.264046   2.162246   1.078207   2.170578   9.376654
    31  O    4.650538   5.096554   3.779121   3.364663   7.864038
    32  H    5.359948   5.616662   4.259238   4.007159   8.623845
    33  H    5.089025   5.495280   4.253555   3.891213   7.917855
    34  C    6.844944   8.574698   7.922847   6.808395   6.297844
    35  H    7.468796   9.050843   8.433824   7.419150   7.345931
    36  H    6.254310   8.079938   7.573043   6.428275   5.794457
    37  H    7.611270   9.440946   8.759487   7.584031   5.999549
    38  C    6.179186   7.770760   6.935496   5.859929   6.389268
    39  H    5.773485   7.501043   6.629637   5.453383   5.479382
    40  H    7.063621   8.531037   7.593375   6.587836   7.098255
    41  C    5.305804   6.623143   5.823071   4.914041   7.200319
    42  H    6.028567   7.170967   6.450629   5.678622   8.109558
    43  H    4.434189   5.884409   5.239878   4.270031   6.744541
    44  C    5.151741   6.149508   5.126973   4.377281   7.759635
    45  O    4.352601   5.349517   4.209041   3.401899   7.297480
    46  N    6.268508   6.956579   5.884940   5.362987   8.994037
    47  H    6.546594   7.009324   5.843721   5.472654   9.525369
    48  H    7.014204   7.711450   6.719675   6.210135   9.515877
    49  Zn   3.044266   4.207522   3.072362   2.028358   6.504803
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761240   0.000000
    18  H    2.488218   3.104530   0.000000
    19  H    2.507064   2.538321   1.756068   0.000000
    20  H    5.048550   4.930945   2.817645   3.689695   0.000000
    21  H    3.951605   2.432775   3.855711   3.053664   4.220878
    22  H    6.229853   4.857297   5.410767   5.025006   4.249890
    23  H    9.179163   7.639106   9.045353   8.858961   7.986555
    24  H    8.352182   7.000525   8.234234   8.354112   7.250367
    25  H    9.958447   8.533701   9.966428   9.991228   8.968158
    26  H   10.396822   9.186176   9.848433  10.179563   8.258783
    27  H   11.071695   9.683751  10.535549  10.601406   8.911620
    28  H    7.469963   6.360285   6.603703   6.949917   4.959910
    29  H   11.413564  10.120976  10.365564  10.428164   8.250851
    30  H   10.626097   9.528674   9.126633   9.219947   6.685674
    31  O    8.697564   7.921620   6.770917   6.785796   4.294373
    32  H    9.425069   8.756336   7.365442   7.470780   4.796887
    33  H    8.609142   7.759677   6.784573   6.551337   4.577968
    34  C    7.495837   7.840544   5.871281   7.461623   4.542194
    35  H    8.550240   8.915582   6.948333   8.550313   5.558326
    36  H    7.165341   7.373164   5.810069   7.341027   4.618573
    37  H    7.014580   7.593867   5.440052   7.127796   4.582387
    38  C    7.521815   7.702028   5.548479   6.976036   3.598802
    39  H    6.561312   6.696885   4.520695   5.893764   2.517451
    40  H    8.052030   8.364356   5.917886   7.350495   3.994369
    41  C    8.502248   8.395237   6.593249   7.828118   4.260570
    42  H    9.432481   9.386067   7.563733   8.866898   5.321138
    43  H    8.192144   7.927009   6.505960   7.668284   4.276485
    44  C    8.944900   8.706033   6.848972   7.851702   4.173588
    45  O    8.445455   8.018686   6.379228   7.137228   3.586296
    46  N   10.090859   9.928879   7.881730   8.883483   5.212884
    47  H   10.541949  10.319214   8.269925   9.123826   5.539095
    48  H   10.623074  10.573488   8.428726   9.558301   5.886773
    49  Zn   7.658059   6.874352   5.889927   6.235249   3.332212
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.558820   0.000000
    23  H    5.932280   4.359051   0.000000
    24  H    5.676494   4.409038   1.781664   0.000000
    25  H    7.176372   5.820893   1.772562   1.767056   0.000000
    26  H    7.702706   5.873359   3.092822   2.535084   2.490946
    27  H    7.899747   5.845685   2.542881   3.096819   2.495734
    28  H    4.784369   3.021302   3.520141   2.667749   4.214824
    29  H    8.042881   5.573858   4.173935   4.768147   4.842140
    30  H    7.381335   4.874273   5.641032   5.982049   6.680620
    31  O    5.955412   4.142977   7.349385   7.411405   8.671140
    32  H    6.871869   5.114365   8.184473   8.225635   9.451433
    33  H    5.701693   4.004600   7.432249   7.657962   8.885105
    34  C    7.824934   7.573841   9.642380   8.271033   9.852128
    35  H    8.881617   8.501139  10.320298   8.916487  10.412557
    36  H    7.372299   7.124637   8.843989   7.383836   8.946021
    37  H    7.875976   7.962211  10.279733   8.898134  10.532722
    38  C    7.301240   6.776382   9.243181   8.086418   9.686337
    39  H    6.276648   5.912038   8.723155   7.640091   9.309891
    40  H    7.994897   7.511981  10.207912   9.119377  10.715471
    41  C    7.605740   6.556896   8.549377   7.473850   8.937137
    42  H    8.663100   7.573619   9.247802   8.117831   9.484715
    43  H    7.080147   5.950342   7.578648   6.432638   7.885042
    44  C    7.578527   6.240337   8.543754   7.751135   9.162777
    45  O    6.633216   5.125158   7.706574   7.104817   8.527327
    46  N    8.787076   7.398604   9.685367   8.969509  10.302245
    47  H    9.022228   7.522206   9.940351   9.391958  10.678427
    48  H    9.582755   8.285456  10.420162   9.598492  10.914701
    49  Zn   5.093808   3.240277   6.119683   5.781902   7.206211
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757639   0.000000
    28  H    3.354512   4.063655   0.000000
    29  H    3.417166   2.538243   4.220825   0.000000
    30  H    5.196221   4.810005   4.250839   2.557386   0.000000
    31  O    7.591552   7.539281   5.040475   5.817502   3.484644
    32  H    8.201252   8.167396   5.798371   6.262445   3.773870
    33  H    8.044437   7.840745   5.459140   6.176200   3.956090
    34  C    8.491129   9.819754   6.239351   9.485030   8.413273
    35  H    8.881018  10.275925   6.936819   9.907300   8.882918
    36  H    7.682532   9.081859   5.558364   8.992232   8.184504
    37  H    9.346197  10.658445   6.929941  10.380059   9.250962
    38  C    8.238059   9.367102   5.732640   8.684833   7.294390
    39  H    8.081586   9.105475   5.260017   8.461793   7.023794
    40  H    9.216666  10.286583   6.692133   9.421240   7.823559
    41  C    7.208808   8.309230   5.067776   7.470044   6.147123
    42  H    7.590972   8.777401   5.843720   7.941887   6.732816
    43  H    6.190147   7.363660   4.126682   6.753255   5.729960
    44  C    7.398412   8.219479   5.163998   6.955273   5.219808
    45  O    6.944241   7.556754   4.448710   6.196449   4.288337
    46  N    8.401582   9.156488   6.400228   7.656639   5.764014
    47  H    8.797146   9.377320   6.798766   7.650875   5.544279
    48  H    8.930300   9.800604   7.096551   8.383730   6.625297
    49  Zn   6.034286   6.361762   3.202397   5.135230   3.359555
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976462   0.000000
    33  H    0.976861   1.611447   0.000000
    34  C    7.334835   7.513617   8.062444   0.000000
    35  H    8.019081   8.107184   8.808360   1.096945   0.000000
    36  H    7.416245   7.712870   8.121405   1.097654   1.774821
    37  H    7.866383   8.062242   8.518172   1.095760   1.768119
    38  C    5.934368   6.039455   6.686746   1.541806   2.193260
    39  H    5.358072   5.586735   6.010818   2.177576   3.095851
    40  H    6.170601   6.126361   6.916407   2.173004   2.531224
    41  C    5.414705   5.468642   6.287086   2.562201   2.828357
    42  H    6.296391   6.251411   7.207428   2.754457   2.573085
    43  H    5.418465   5.635351   6.260055   2.814316   3.196632
    44  C    4.219919   4.112053   5.142582   3.907969   4.216250
    45  O    2.987420   3.029558   3.901695   4.659951   5.179477
    46  N    4.753753   4.367583   5.683854   4.673854   4.746608
    47  H    4.370418   3.807589   5.271684   5.613338   5.732110
    48  H    5.766830   5.363546   6.693163   4.556180   4.402450
    49  Zn   2.078320   2.737478   2.756163   5.767457   6.492435
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773149   0.000000
    38  C    2.196682   2.181924   0.000000
    39  H    2.546144   2.511644   1.099081   0.000000
    40  H    3.095119   2.508352   1.098392   1.767614   0.000000
    41  C    2.823860   3.517470   1.562572   2.187191   2.189811
    42  H    3.098600   3.768275   2.181573   3.083568   2.550039
    43  H    2.632806   3.812296   2.186514   2.509766   3.088411
    44  C    4.242786   4.719492   2.547392   2.798822   2.761649
    45  O    4.832103   5.382300   3.263258   3.070506   3.595542
    46  N    5.199591   5.438026   3.356673   3.800929   3.159916
    47  H    6.141674   6.320414   4.221097   4.514336   3.947498
    48  H    5.183283   5.321117   3.447424   4.134626   3.106628
    49  Zn   5.643424   6.392533   4.564409   3.986485   5.118501
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096394   0.000000
    43  H    1.096008   1.769399   0.000000
    44  C    1.512708   2.151307   2.135139   0.000000
    45  O    2.458996   3.310110   2.651937   1.290457   0.000000
    46  N    2.454151   2.578975   3.275964   1.345405   2.275106
    47  H    3.394308   3.586848   4.133551   2.060151   2.512004
    48  H    2.629928   2.348158   3.561964   2.063264   3.199777
    49  Zn   3.962446   4.924698   3.666521   3.200013   1.974187
                   46         47         48         49
    46  N    0.000000
    47  H    1.015165   0.000000
    48  H    1.014028   1.737046   0.000000
    49  Zn   4.227708   4.300254   5.163462   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.456605   -4.581802    0.878230
      2          6           0        3.618224   -3.529329   -0.248733
      3          6           0        2.370503   -2.728225   -0.503482
      4          6           0        2.138233   -1.366015   -0.609014
      5          7           0        1.111792   -3.319756   -0.689735
      6          6           0        0.176936   -2.350677   -0.894924
      7          7           0        0.769729   -1.136658   -0.853455
      8          6           0       -4.422292   -2.425737    2.171636
      9          6           0       -4.754681   -0.935347    1.912126
     10          6           0       -3.851340   -0.299355    0.887295
     11          6           0       -2.477720   -0.348085    0.706651
     12          7           0       -4.315143    0.526819   -0.146801
     13          6           0       -3.264191    0.947967   -0.906790
     14          7           0       -2.119742    0.428391   -0.415262
     15          1           0        3.158704   -4.116139    1.824646
     16          1           0        4.408341   -5.097593    1.041361
     17          1           0        2.716744   -5.352527    0.622466
     18          1           0        4.425369   -2.834593    0.007063
     19          1           0        3.926729   -4.032297   -1.176423
     20          1           0        2.851455   -0.561409   -0.535664
     21          1           0        0.929947   -4.317368   -0.663691
     22          1           0       -0.871239   -2.543500   -1.059522
     23          1           0       -4.530862   -3.023924    1.259459
     24          1           0       -3.400514   -2.548280    2.551900
     25          1           0       -5.104110   -2.831975    2.925748
     26          1           0       -4.676598   -0.378983    2.855891
     27          1           0       -5.799270   -0.844316    1.586101
     28          1           0       -1.745783   -0.871465    1.300084
     29          1           0       -5.287654    0.771774   -0.303126
     30          1           0       -3.357846    1.588290   -1.769197
     31          8           0       -0.205090    0.985327   -3.125408
     32          1           0       -0.023033    1.862220   -3.514499
     33          1           0       -0.228577    0.292109   -3.813270
     34          6           0        3.459096    2.035210    3.141273
     35          1           0        3.502043    2.977957    3.700444
     36          1           0        2.761861    1.365334    3.660864
     37          1           0        4.455742    1.581764    3.183387
     38          6           0        3.034402    2.270233    1.677864
     39          1           0        3.034057    1.317573    1.129762
     40          1           0        3.762466    2.927240    1.183163
     41          6           0        1.612197    2.912457    1.597162
     42          1           0        1.602610    3.834305    2.190613
     43          1           0        0.877901    2.227514    2.036362
     44          6           0        1.209048    3.210008    0.169850
     45          8           0        0.706573    2.311858   -0.608690
     46          7           0        1.428515    4.448344   -0.308138
     47          1           0        1.217913    4.679592   -1.273918
     48          1           0        1.821600    5.177334    0.276935
     49         30           0       -0.213201    0.629203   -1.077843
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1981950      0.1672014      0.1217314
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1924.1176463396 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12394 LenP2D=   47568.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.84D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.001249   -0.002844   -0.005826 Ang=   0.76 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08969226     A.U. after   10 cycles
            NFock= 10  Conv=0.69D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12394 LenP2D=   47568.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000095966   -0.000189113   -0.000184103
      3        6          -0.000054157    0.000128960    0.000280701
      4        6          -0.000193514   -0.000426339   -0.000566222
      5        7          -0.000020822    0.000051646   -0.000195566
      6        6          -0.000342713   -0.000119459    0.000046411
      7        7           0.001333254    0.000790271    0.000815522
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000015848   -0.000048223    0.000161948
     10        6          -0.000095803   -0.000037091   -0.000096423
     11        6           0.000048341    0.000502932   -0.000550985
     12        7           0.000134775   -0.000198381    0.000346330
     13        6          -0.000375036    0.000310623   -0.000297689
     14        7           0.000488367   -0.000358878    0.000454416
     15        1           0.000039978   -0.000030451    0.000021874
     16        1           0.000028832   -0.000011264   -0.000043327
     17        1          -0.000020757    0.000041498    0.000064298
     18        1          -0.000010218   -0.000033451   -0.000007814
     19        1          -0.000020049    0.000011445    0.000067115
     20        1          -0.000107066    0.000049413    0.000030485
     21        1           0.000024149   -0.000037788   -0.000047794
     22        1           0.000086276    0.000055499    0.000068106
     23        1           0.000035023   -0.000051656    0.000001187
     24        1           0.000042934    0.000066427    0.000028967
     25        1          -0.000023584    0.000008758    0.000047860
     26        1           0.000285168    0.000002078    0.000072283
     27        1          -0.000092552    0.000138029   -0.000104292
     28        1          -0.000008563    0.000048447   -0.000056929
     29        1          -0.000053052    0.000051430    0.000005427
     30        1          -0.000030007   -0.000118310    0.000066295
     31        8           0.000682044    0.000330598    0.000525945
     32        1          -0.000410013   -0.000374697    0.000309769
     33        1           0.000070711    0.000013000   -0.000156263
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000015592    0.000046733   -0.000041236
     36        1          -0.000021674    0.000028944    0.000027828
     37        1           0.000029613    0.000060476   -0.000024447
     38        6           0.000044139   -0.000143280   -0.000161802
     39        1          -0.000017851    0.000003873   -0.000001199
     40        1          -0.000050416   -0.000014190    0.000030372
     41        6          -0.000082693    0.000203067    0.000058963
     42        1           0.000138722   -0.000038307    0.000033575
     43        1           0.000088055   -0.000052840   -0.000055479
     44        6          -0.000276709   -0.000838456    0.000142022
     45        8           0.000763297    0.000683514   -0.000301503
     46        7          -0.000104981    0.000528118   -0.000010777
     47        1           0.000089157   -0.000020970    0.000018126
     48        1           0.000022007   -0.000006735    0.000063933
     49       30          -0.002001052   -0.000672002   -0.001175839
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002001052 RMS     0.000323507

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001024063 RMS     0.000166189
 Search for a local minimum.
 Step number  21 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   20   21
 DE= -2.51D-04 DEPred=-9.15D-05 R= 2.74D+00
 TightC=F SS=  1.41D+00  RLast= 2.55D-01 DXNew= 5.0454D+00 7.6626D-01
 Trust test= 2.74D+00 RLast= 2.55D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00043   0.00137   0.00230   0.00230   0.00235
     Eigenvalues ---    0.00249   0.00353   0.00565   0.00752   0.00839
     Eigenvalues ---    0.01293   0.01447   0.01501   0.01642   0.01898
     Eigenvalues ---    0.01933   0.01969   0.02052   0.02164   0.02262
     Eigenvalues ---    0.02302   0.02404   0.02483   0.02757   0.03209
     Eigenvalues ---    0.03416   0.03590   0.03700   0.03852   0.04021
     Eigenvalues ---    0.04070   0.04203   0.04447   0.04674   0.04818
     Eigenvalues ---    0.04878   0.05267   0.05338   0.05348   0.05359
     Eigenvalues ---    0.05371   0.05421   0.05487   0.05551   0.05571
     Eigenvalues ---    0.06838   0.07506   0.08028   0.09132   0.09468
     Eigenvalues ---    0.09569   0.10890   0.11912   0.12535   0.12723
     Eigenvalues ---    0.12897   0.12954   0.13197   0.14307   0.14707
     Eigenvalues ---    0.15844   0.15993   0.15995   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16004   0.16007   0.16022   0.16030
     Eigenvalues ---    0.16042   0.16064   0.16172   0.16300   0.17508
     Eigenvalues ---    0.20699   0.21964   0.22157   0.22255   0.22809
     Eigenvalues ---    0.23095   0.23584   0.23844   0.24663   0.24968
     Eigenvalues ---    0.25183   0.25714   0.27250   0.27442   0.27767
     Eigenvalues ---    0.28400   0.30403   0.32015   0.32118   0.33460
     Eigenvalues ---    0.33576   0.33859   0.33869   0.33898   0.33936
     Eigenvalues ---    0.33960   0.33967   0.33976   0.34048   0.34083
     Eigenvalues ---    0.34120   0.34163   0.34176   0.34185   0.34212
     Eigenvalues ---    0.34226   0.36184   0.36276   0.36341   0.36431
     Eigenvalues ---    0.39558   0.40297   0.42713   0.43066   0.44957
     Eigenvalues ---    0.45096   0.45134   0.45172   0.45454   0.45705
     Eigenvalues ---    0.50232   0.50825   0.51369   0.51819   0.53461
     Eigenvalues ---    0.53651   0.56564   0.704531000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    21   20   19   18   17
 RFO step:  Lambda=-2.90531724D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.98900    0.94920   -1.38425   -0.24148    0.68753
 Iteration  1 RMS(Cart)=  0.06746241 RMS(Int)=  0.00145907
 Iteration  2 RMS(Cart)=  0.00267785 RMS(Int)=  0.00038763
 New curvilinear step failed, DQL= 2.19D-05 SP=-9.14D-02.
 ITry= 1 IFail=1 DXMaxC= 3.01D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06192866 RMS(Int)=  0.00125003
 Iteration  2 RMS(Cart)=  0.00225203 RMS(Int)=  0.00038282
 New curvilinear step failed, DQL= 1.62D-05 SP=-9.86D-02.
 ITry= 2 IFail=1 DXMaxC= 2.71D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05645266 RMS(Int)=  0.00106403
 Iteration  2 RMS(Cart)=  0.00186775 RMS(Int)=  0.00037838
 New curvilinear step failed, DQL= 1.18D-05 SP=-1.04D-01.
 ITry= 3 IFail=1 DXMaxC= 2.42D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05105362 RMS(Int)=  0.00090158
 Iteration  2 RMS(Cart)=  0.00152514 RMS(Int)=  0.00037427
 New curvilinear step failed, DQL= 8.52D-06 SP=-1.09D-01.
 ITry= 4 IFail=1 DXMaxC= 2.15D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04575940 RMS(Int)=  0.00076317
 Iteration  2 RMS(Cart)=  0.00122432 RMS(Int)=  0.00037044
 New curvilinear step failed, DQL= 6.07D-06 SP=-1.13D-01.
 ITry= 5 IFail=1 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04061162 RMS(Int)=  0.00064915
 Iteration  2 RMS(Cart)=  0.00096545 RMS(Int)=  0.00036684
 New curvilinear step failed, DQL= 4.27D-06 SP=-1.15D-01.
 ITry= 6 IFail=1 DXMaxC= 1.77D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03567443 RMS(Int)=  0.00055936
 Iteration  2 RMS(Cart)=  0.00074872 RMS(Int)=  0.00036344
 New curvilinear step failed, DQL= 2.97D-06 SP=-1.18D-01.
 ITry= 7 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03104904 RMS(Int)=  0.00049260
 Iteration  2 RMS(Cart)=  0.00057397 RMS(Int)=  0.00036021
 New curvilinear step failed, DQL= 2.08D-06 SP=-1.19D-01.
 ITry= 8 IFail=1 DXMaxC= 1.38D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02689746 RMS(Int)=  0.00044629
 Iteration  2 RMS(Cart)=  0.00044046 RMS(Int)=  0.00035709
 New curvilinear step failed, DQL= 1.98D-06 SP=-8.86D-02.
 ITry= 9 IFail=1 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02347355 RMS(Int)=  0.00041662
 Iteration  2 RMS(Cart)=  0.00034650 RMS(Int)=  0.00035407
 New curvilinear step failed, DQL= 2.12D-06 SP=-5.91D-02.
 ITry=10 IFail=1 DXMaxC= 9.89D-02 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01352314 RMS(Int)=  0.02299925 XScale=  4.99878697
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01352170 RMS(Int)=  0.01724908 XScale=  2.49883088
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01351739 RMS(Int)=  0.01150531 XScale=  1.66561856
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01351128 RMS(Int)=  0.00578140 XScale=  1.24902403
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01351648 RMS(Int)=  0.00063777 XScale=  0.99891660
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00270330 RMS(Int)=  0.00463597 XScale=  1.18950407
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00270337 RMS(Int)=  0.00349267 XScale=  1.13540565
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00270384 RMS(Int)=  0.00235433 XScale=  1.08603315
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00270552 RMS(Int)=  0.00123500 XScale=  1.04082626
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00271395 RMS(Int)=  0.00039589 XScale=  0.99940828
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00021018 RMS(Int)=  0.00037952 XScale=  0.99984050
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000329 RMS(Int)=  0.00037949 XScale=  0.99988372
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002504 RMS(Int)=  0.00002884 XScale=  5.05814105
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002493 RMS(Int)=  0.00002192 XScale=  2.52920351
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002479 RMS(Int)=  0.00001516 XScale=  1.68621593
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002458 RMS(Int)=  0.00000891 XScale=  1.26470639
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002417 RMS(Int)=  0.00000538 XScale=  1.01175771
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000075 RMS(Int)=  0.00000538 XScale=  1.01171864
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67617  -0.00003   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25069  -0.00002   0.00000   0.00000   0.00000   6.25069
    Z1        3.45364  -0.00001   0.00000   0.00000   0.00000   3.45364
    X8        7.77061   0.00015   0.00000   0.00000   0.00000   7.77061
    Y8        4.32173   0.00023   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352  -0.00006   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00007   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216   0.00012   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00022   0.00000   0.00000   0.00000   4.72043
    R1        2.92991   0.00006  -0.00037   0.00044   0.00023   2.93014
    R2        2.07120   0.00005  -0.00013   0.00015   0.00002   2.07123
    R3        2.06876  -0.00004   0.00012  -0.00014  -0.00002   2.06874
    R4        2.07597   0.00002   0.00010  -0.00037  -0.00027   2.07571
    R5        2.84306  -0.00022   0.00046  -0.00167  -0.00108   2.84199
    R6        2.06972   0.00003  -0.00013   0.00017   0.00004   2.06976
    R7        2.07763  -0.00003   0.00013  -0.00023  -0.00009   2.07754
    R8        2.61896  -0.00007  -0.00116  -0.00046  -0.00117   2.61779
    R9        2.65165   0.00005   0.00118   0.00028   0.00123   2.65288
   R10        2.66254   0.00008  -0.00016   0.00017   0.00031   2.66285
   R11        2.03657   0.00001  -0.00034   0.00020  -0.00014   2.03643
   R12        2.57390   0.00000   0.00013  -0.00007  -0.00019   2.57371
   R13        1.91691  -0.00005   0.00005   0.00001   0.00006   1.91697
   R14        2.55425  -0.00014  -0.00037  -0.00054  -0.00085   2.55340
   R15        2.03788   0.00009   0.00001  -0.00002   0.00000   2.03788
   R16        3.84259  -0.00021  -0.00016  -0.00449  -0.00437   3.83822
   R17        2.92700  -0.00008  -0.00042  -0.00235  -0.00284   2.92416
   R18        2.07154  -0.00004   0.00005  -0.00010  -0.00005   2.07149
   R19        2.07324  -0.00004   0.00009   0.00010   0.00019   2.07342
   R20        2.06888   0.00003  -0.00008  -0.00008  -0.00016   2.06871
   R21        2.84765   0.00022  -0.00046   0.00121   0.00053   2.84819
   R22        2.07554   0.00006   0.00018   0.00105   0.00123   2.07678
   R23        2.07504  -0.00003   0.00027  -0.00003   0.00023   2.07528
   R24        2.61973  -0.00005  -0.00007   0.00031  -0.00005   2.61968
   R25        2.65036  -0.00008  -0.00024   0.00027   0.00011   2.65047
   R26        2.66562  -0.00019  -0.00006   0.00073   0.00038   2.66600
   R27        2.03689  -0.00002  -0.00033  -0.00008  -0.00042   2.03648
   R28        2.57686   0.00026  -0.00014   0.00016   0.00013   2.57699
   R29        1.91807  -0.00005   0.00002  -0.00010  -0.00009   1.91798
   R30        2.55031  -0.00025   0.00028  -0.00077  -0.00050   2.54980
   R31        2.03752  -0.00002  -0.00007   0.00010   0.00003   2.03754
   R32        3.83304   0.00027   0.00544  -0.00064   0.00456   3.83760
   R33        1.84525   0.00014   0.00042  -0.00035   0.00008   1.84533
   R34        1.84600   0.00008  -0.00008  -0.00015  -0.00025   1.84575
   R35        3.92745  -0.00069   0.01111  -0.00262   0.00849   3.93595
   R36        2.07293  -0.00005   0.00025  -0.00027  -0.00002   2.07291
   R37        2.07427   0.00002  -0.00025   0.00016  -0.00009   2.07418
   R38        2.07069  -0.00002   0.00005  -0.00006  -0.00001   2.07068
   R39        2.91359   0.00018  -0.00057   0.00103   0.00045   2.91404
   R40        2.07696   0.00001  -0.00016  -0.00031  -0.00047   2.07649
   R41        2.07566   0.00002   0.00020   0.00016   0.00036   2.07602
   R42        2.95283   0.00004   0.00093   0.00031   0.00094   2.95377
   R43        2.07189   0.00007  -0.00016   0.00008  -0.00008   2.07181
   R44        2.07115  -0.00001  -0.00029   0.00008  -0.00020   2.07095
   R45        2.85860   0.00006   0.00070   0.00000   0.00068   2.85929
   R46        2.43861   0.00048  -0.00245   0.00050  -0.00181   2.43680
   R47        2.54245  -0.00045   0.00068   0.00052   0.00120   2.54365
   R48        3.73067  -0.00047   0.00303  -0.00013   0.00302   3.73370
   R49        1.91838   0.00000   0.00028  -0.00041  -0.00013   1.91825
   R50        1.91623   0.00003  -0.00011   0.00005  -0.00006   1.91617
    A1        1.94719  -0.00003  -0.00008  -0.00128  -0.00136   1.94583
    A2        1.91508  -0.00006   0.00029  -0.00045  -0.00016   1.91492
    A3        1.95759   0.00012  -0.00028   0.00113   0.00085   1.95845
    A4        1.88368   0.00004  -0.00043   0.00105   0.00062   1.88430
    A5        1.89237  -0.00003  -0.00007  -0.00162  -0.00168   1.89068
    A6        1.86466  -0.00003   0.00057   0.00128   0.00184   1.86650
    A7        1.98022  -0.00011  -0.00079  -0.00161  -0.00223   1.97799
    A8        1.91521   0.00002  -0.00045  -0.00055  -0.00090   1.91431
    A9        1.90924   0.00001   0.00113   0.00079   0.00173   1.91098
   A10        1.88911   0.00001   0.00082  -0.00076   0.00000   1.88911
   A11        1.91074   0.00009  -0.00017   0.00139   0.00117   1.91192
   A12        1.85507  -0.00001  -0.00054   0.00088   0.00037   1.85544
   A13        2.31212  -0.00022   0.00210  -0.00162   0.00100   2.31312
   A14        2.14355   0.00020  -0.00180   0.00149  -0.00085   2.14269
   A15        1.82752   0.00003  -0.00030   0.00012  -0.00019   1.82733
   A16        1.91346  -0.00009   0.00065  -0.00046   0.00011   1.91357
   A17        2.23665  -0.00008   0.00106  -0.00065   0.00045   2.23711
   A18        2.13302   0.00017  -0.00175   0.00115  -0.00056   2.13246
   A19        1.91320   0.00001  -0.00033   0.00014  -0.00015   1.91305
   A20        2.17973   0.00003  -0.00048   0.00069   0.00020   2.17993
   A21        2.19020  -0.00004   0.00082  -0.00086  -0.00005   2.19015
   A22        1.91070  -0.00005   0.00013  -0.00048  -0.00005   1.91065
   A23        2.16869  -0.00002   0.00093  -0.00060   0.00018   2.16886
   A24        2.20379   0.00007  -0.00106   0.00109  -0.00014   2.20365
   A25        1.85990   0.00011  -0.00015   0.00068   0.00028   1.86017
   A26        2.25238  -0.00102  -0.00437  -0.01108  -0.01460   2.23778
   A27        2.17076   0.00091   0.00522   0.01064   0.01444   2.18519
   A28        1.94379  -0.00009  -0.00024  -0.00044  -0.00069   1.94310
   A29        1.94487   0.00011   0.00071   0.00113   0.00184   1.94671
   A30        1.91644   0.00003  -0.00021   0.00052   0.00031   1.91675
   A31        1.89622   0.00000   0.00022   0.00054   0.00076   1.89697
   A32        1.88495   0.00002  -0.00011   0.00000  -0.00011   1.88484
   A33        1.87530  -0.00007  -0.00039  -0.00183  -0.00222   1.87308
   A34        1.97296  -0.00002  -0.00064   0.00260   0.00158   1.97454
   A35        1.90519  -0.00012   0.00055  -0.00063  -0.00006   1.90513
   A36        1.91098   0.00008  -0.00020  -0.00063  -0.00063   1.91035
   A37        1.90495   0.00017  -0.00169   0.00196   0.00040   1.90535
   A38        1.91066  -0.00009   0.00154  -0.00285  -0.00119   1.90947
   A39        1.85538  -0.00002   0.00048  -0.00064  -0.00020   1.85518
   A40        2.30200   0.00012  -0.00159   0.00368   0.00172   2.30372
   A41        2.15534   0.00000   0.00102  -0.00287  -0.00135   2.15398
   A42        1.82585  -0.00012   0.00029  -0.00081  -0.00043   1.82542
   A43        1.91320   0.00013   0.00017   0.00030   0.00042   1.91362
   A44        2.23721  -0.00004   0.00029   0.00016   0.00046   2.23767
   A45        2.13275  -0.00009  -0.00043  -0.00048  -0.00088   2.13187
   A46        1.91558   0.00001  -0.00047   0.00067   0.00011   1.91569
   A47        2.18044  -0.00002   0.00026  -0.00032  -0.00001   2.18043
   A48        2.18716   0.00001   0.00019  -0.00035  -0.00010   2.18706
   A49        1.90888  -0.00007   0.00059  -0.00015   0.00026   1.90914
   A50        2.16791   0.00007  -0.00139   0.00007  -0.00122   2.16669
   A51        2.20634   0.00000   0.00074   0.00007   0.00091   2.20725
   A52        1.86126   0.00005  -0.00058   0.00001  -0.00037   1.86089
   A53        2.15657  -0.00006  -0.00073   0.00358   0.00260   2.15917
   A54        2.26529   0.00001   0.00052  -0.00351  -0.00217   2.26312
   A55        1.94032   0.00021  -0.00102  -0.00121  -0.00443   1.93589
   A56        2.14979  -0.00068  -0.00147  -0.00808  -0.01172   2.13806
   A57        2.17979   0.00044   0.01592   0.01019   0.02395   2.20375
   A58        1.88395   0.00001  -0.00055   0.00044  -0.00011   1.88384
   A59        1.87596   0.00006  -0.00026   0.00054   0.00028   1.87624
   A60        1.94294  -0.00003  -0.00100  -0.00012  -0.00112   1.94182
   A61        1.88285  -0.00002  -0.00012  -0.00034  -0.00046   1.88238
   A62        1.94696   0.00004   0.00105  -0.00014   0.00090   1.94786
   A63        1.92847  -0.00005   0.00084  -0.00035   0.00049   1.92896
   A64        1.91909  -0.00002  -0.00039  -0.00028  -0.00043   1.91866
   A65        1.91355  -0.00004   0.00045  -0.00082  -0.00023   1.91332
   A66        1.94162   0.00004   0.00001   0.00074   0.00012   1.94173
   A67        1.86928   0.00001   0.00003   0.00028   0.00020   1.86948
   A68        1.90732  -0.00001  -0.00087  -0.00012  -0.00080   1.90653
   A69        1.91155   0.00003   0.00076   0.00019   0.00114   1.91269
   A70        1.90242  -0.00004   0.00019  -0.00142  -0.00154   1.90088
   A71        1.90947   0.00010  -0.00073   0.00267   0.00178   1.91125
   A72        1.95211   0.00019  -0.00101   0.00099   0.00083   1.95295
   A73        1.87831  -0.00003  -0.00021   0.00027   0.00018   1.87849
   A74        1.92091  -0.00007   0.00059  -0.00233  -0.00204   1.91887
   A75        1.89914  -0.00015   0.00117  -0.00016   0.00079   1.89994
   A76        2.13663   0.00012   0.00180   0.00044   0.00288   2.13951
   A77        2.06325   0.00015  -0.00183  -0.00130  -0.00346   2.05979
   A78        2.08264  -0.00027  -0.00011   0.00090   0.00045   2.08309
   A79        2.11042   0.00004  -0.00064   0.00085   0.00022   2.11065
   A80        2.11758  -0.00007  -0.00020  -0.00046  -0.00065   2.11693
   A81        2.05507   0.00003   0.00075  -0.00034   0.00042   2.05549
   A82        1.90958  -0.00041  -0.00207   0.01142   0.00902   1.91860
   A83        1.82930   0.00039   0.01167   0.00619   0.01747   1.84677
   A84        2.08145   0.00050  -0.00053  -0.00738  -0.00552   2.07592
   A85        1.92033   0.00000  -0.00266  -0.00438  -0.00712   1.91321
   A86        2.03161  -0.00016  -0.00398  -0.00048  -0.00539   2.02622
   A87        1.65716  -0.00023  -0.00144  -0.00773  -0.00877   1.64840
   A88        2.81341  -0.00004   0.02193  -0.01192   0.00965   2.82306
   A89        3.43778  -0.00024   0.00857  -0.00193   0.00499   3.44277
    D1       -1.01275   0.00003  -0.00552   0.00369  -0.00190  -1.01466
    D2        1.10269  -0.00002  -0.00534   0.00122  -0.00407   1.09862
    D3        3.13147  -0.00002  -0.00559   0.00242  -0.00315   3.12832
    D4       -3.09945   0.00004  -0.00513   0.00348  -0.00172  -3.10116
    D5       -0.98401  -0.00001  -0.00494   0.00101  -0.00388  -0.98789
    D6        1.04478  -0.00001  -0.00520   0.00222  -0.00296   1.04182
    D7        1.11422   0.00005  -0.00585   0.00147  -0.00446   1.10977
    D8       -3.05352   0.00000  -0.00567  -0.00100  -0.00662  -3.06015
    D9       -1.02474   0.00000  -0.00592   0.00020  -0.00570  -1.03044
   D10        2.27157  -0.00003  -0.00688  -0.05643  -0.06302   2.20855
   D11       -0.86694  -0.00005  -0.00372  -0.05173  -0.05520  -0.92214
   D12        0.14155   0.00001  -0.00638  -0.05412  -0.06041   0.08114
   D13       -2.99697  -0.00001  -0.00321  -0.04942  -0.05258  -3.04955
   D14       -1.87348  -0.00003  -0.00609  -0.05549  -0.06147  -1.93496
   D15        1.27119  -0.00005  -0.00293  -0.05080  -0.05364   1.21755
   D16       -3.13873   0.00012   0.00095   0.00781   0.00857  -3.13016
   D17        0.01369   0.00002   0.00374   0.00373   0.00740   0.02110
   D18        0.00019   0.00014  -0.00179   0.00373   0.00176   0.00195
   D19       -3.13058   0.00003   0.00100  -0.00035   0.00060  -3.12998
   D20        3.13828  -0.00009   0.00150  -0.00827  -0.00661   3.13166
   D21        0.00811  -0.00003  -0.00060  -0.00622  -0.00678   0.00133
   D22       -0.00097  -0.00011   0.00393  -0.00469  -0.00065  -0.00162
   D23       -3.13114  -0.00004   0.00183  -0.00263  -0.00082  -3.13195
   D24        0.00065  -0.00012  -0.00096  -0.00149  -0.00224  -0.00160
   D25        3.12371  -0.00003   0.01244   0.01284   0.02517  -3.13430
   D26        3.13218  -0.00002  -0.00354   0.00230  -0.00116   3.13102
   D27       -0.02794   0.00007   0.00986   0.01662   0.02626  -0.00169
   D28        0.00142   0.00004  -0.00472   0.00396  -0.00074   0.00068
   D29       -3.13637   0.00007   0.00051   0.00173   0.00199  -3.13438
   D30        3.13151  -0.00003  -0.00263   0.00191  -0.00057   3.13094
   D31       -0.00628   0.00001   0.00260  -0.00032   0.00216  -0.00412
   D32       -0.00126   0.00005   0.00345  -0.00152   0.00180   0.00055
   D33       -3.12542  -0.00001  -0.00864  -0.01471  -0.02417   3.13359
   D34        3.13644   0.00001  -0.00192   0.00076  -0.00100   3.13544
   D35        0.01228  -0.00005  -0.01401  -0.01244  -0.02698  -0.01470
   D36       -2.60846  -0.00009  -0.01105   0.03468   0.02358  -2.58488
   D37        1.61606  -0.00010  -0.01235   0.03091   0.01777   1.63383
   D38       -0.20784  -0.00028  -0.02053   0.03941   0.01956  -0.18827
   D39        0.51162   0.00000   0.00420   0.05117   0.05552   0.56714
   D40       -1.54705  -0.00001   0.00290   0.04739   0.04972  -1.49734
   D41        2.91224  -0.00019  -0.00529   0.05590   0.05150   2.96374
   D42       -1.06010   0.00005  -0.00184  -0.00187  -0.00375  -1.06385
   D43        3.09947  -0.00007   0.00034  -0.00567  -0.00528   3.09420
   D44        1.07500  -0.00002  -0.00045  -0.00420  -0.00465   1.07035
   D45        1.06039   0.00006  -0.00123  -0.00070  -0.00197   1.05842
   D46       -1.06322  -0.00006   0.00095  -0.00450  -0.00350  -1.06672
   D47       -3.08769  -0.00001   0.00016  -0.00303  -0.00287  -3.09056
   D48        3.13607   0.00006  -0.00140  -0.00193  -0.00338   3.13270
   D49        1.01246  -0.00006   0.00077  -0.00573  -0.00491   1.00755
   D50       -1.01201  -0.00001  -0.00001  -0.00426  -0.00428  -1.01629
   D51       -0.78202   0.00023   0.01976   0.12361   0.14358  -0.63844
   D52        2.36114   0.00024   0.01938   0.13600   0.15560   2.51674
   D53        1.34173   0.00018   0.01885   0.12595   0.14486   1.48659
   D54       -1.79830   0.00019   0.01848   0.13835   0.15687  -1.64143
   D55       -2.91730   0.00020   0.01935   0.12470   0.14417  -2.77313
   D56        0.22586   0.00021   0.01897   0.13710   0.15619   0.38204
   D57        3.13959   0.00015  -0.00410   0.01244   0.00834  -3.13525
   D58       -0.01049   0.00004  -0.00127   0.00975   0.00850  -0.00200
   D59       -0.00335   0.00014  -0.00384   0.00176  -0.00202  -0.00537
   D60        3.12975   0.00003  -0.00101  -0.00094  -0.00186   3.12789
   D61        3.14121  -0.00008   0.00371  -0.01035  -0.00678   3.13443
   D62       -0.00092  -0.00005   0.00540  -0.01165  -0.00630  -0.00721
   D63        0.00082  -0.00007   0.00334  -0.00082   0.00244   0.00326
   D64       -3.14130  -0.00004   0.00502  -0.00212   0.00293  -3.13838
   D65        0.00470  -0.00017   0.00300  -0.00208   0.00090   0.00559
   D66       -3.12549  -0.00009   0.00295  -0.00900  -0.00590  -3.13140
   D67       -3.12901  -0.00006   0.00036   0.00043   0.00075  -3.12826
   D68        0.02399   0.00002   0.00030  -0.00650  -0.00605   0.01793
   D69        0.00212  -0.00004  -0.00160  -0.00046  -0.00199   0.00013
   D70        3.13307   0.00008  -0.00476  -0.00157  -0.00621   3.12686
   D71       -3.13894  -0.00007  -0.00329   0.00085  -0.00248  -3.14141
   D72       -0.00798   0.00005  -0.00645  -0.00027  -0.00670  -0.01468
   D73       -0.00411   0.00013  -0.00083   0.00153   0.00067  -0.00344
   D74        3.12511   0.00004  -0.00128   0.00911   0.00806   3.13318
   D75       -3.13477   0.00000   0.00240   0.00268   0.00503  -3.12974
   D76       -0.00554  -0.00008   0.00196   0.01025   0.01243   0.00688
   D77        0.64748  -0.00012   0.00025  -0.06458  -0.06416   0.58331
   D78        2.64833   0.00012   0.01129  -0.05317  -0.04203   2.60630
   D79       -1.77666  -0.00025   0.00531  -0.06570  -0.05997  -1.83663
   D80       -2.47990  -0.00002   0.00050  -0.07327  -0.07265  -2.55255
   D81       -0.47905   0.00022   0.01154  -0.06185  -0.05052  -0.52957
   D82        1.37915  -0.00015   0.00556  -0.07438  -0.06846   1.31070
   D83       -2.39477  -0.00006  -0.02729   0.03454   0.00663  -2.38814
   D84        1.83707   0.00021  -0.02986   0.01992  -0.01008   1.82699
   D85       -0.26499   0.00050  -0.02382   0.02549   0.00211  -0.26288
   D86        0.55684  -0.00025   0.03343   0.04080   0.07383   0.63067
   D87       -1.49450   0.00002   0.03086   0.02617   0.05712  -1.43738
   D88        2.68662   0.00031   0.03690   0.03174   0.06931   2.75593
   D89        3.10589  -0.00001  -0.00475  -0.00092  -0.00563   3.10026
   D90        1.05513   0.00002  -0.00482  -0.00061  -0.00549   1.04965
   D91       -1.06188  -0.00002  -0.00609  -0.00077  -0.00685  -1.06872
   D92       -1.07163   0.00000  -0.00542  -0.00053  -0.00592  -1.07755
   D93       -3.12239   0.00004  -0.00550  -0.00022  -0.00578  -3.12817
   D94        1.04379   0.00000  -0.00677  -0.00038  -0.00714   1.03665
   D95        1.02278  -0.00003  -0.00433  -0.00129  -0.00558   1.01720
   D96       -1.02798   0.00000  -0.00440  -0.00097  -0.00543  -1.03341
   D97        3.13820  -0.00003  -0.00567  -0.00114  -0.00679   3.13140
   D98        0.96588   0.00001  -0.00932  -0.01568  -0.02511   0.94077
   D99       -1.08370   0.00002  -0.00876  -0.01672  -0.02545  -1.10916
   D100       3.09398   0.00002  -0.00910  -0.01895  -0.02820   3.06578
   D101       3.08817   0.00000  -0.01039  -0.01563  -0.02612   3.06206
   D102       1.03859   0.00000  -0.00983  -0.01667  -0.02646   1.01213
   D103      -1.06691   0.00001  -0.01016  -0.01890  -0.02920  -1.09611
   D104      -1.15230   0.00002  -0.01041  -0.01526  -0.02567  -1.17797
   D105       3.08130   0.00002  -0.00986  -0.01629  -0.02601   3.05529
   D106       0.97580   0.00002  -0.01019  -0.01853  -0.02876   0.94704
   D107       1.44280   0.00015  -0.00116   0.03104   0.03005   1.47285
   D108      -1.65922   0.00007   0.00392   0.02986   0.03389  -1.62533
   D109      -2.72294   0.00017  -0.00119   0.02829   0.02724  -2.69569
   D110       0.45822   0.00010   0.00390   0.02710   0.03109   0.48931
   D111      -0.66870   0.00001  -0.00040   0.02718   0.02675  -0.64195
   D112       2.51246  -0.00006   0.00469   0.02599   0.03060   2.54306
   D113      -0.86620   0.00019   0.00461  -0.01963  -0.01544  -0.88165
   D114       1.34263  -0.00015   0.00188  -0.01140  -0.01003   1.33260
   D115      -2.86850  -0.00040  -0.00276  -0.02245  -0.02595  -2.89445
   D116       2.34194   0.00031  -0.01984  -0.01073  -0.03043   2.31151
   D117      -1.73242  -0.00003  -0.02257  -0.00249  -0.02502  -1.75743
   D118       0.33964  -0.00028  -0.02721  -0.01354  -0.04094   0.29870
   D119       3.08654   0.00012  -0.00621   0.00190  -0.00426   3.08228
   D120      -0.03880   0.00001  -0.00252  -0.00144  -0.00391  -0.04271
   D121      -0.01674   0.00004  -0.00131   0.00076  -0.00060  -0.01735
   D122       3.14110  -0.00007   0.00237  -0.00258  -0.00026   3.14084
         Item               Value     Threshold  Converged?
 Maximum Force            0.001017     0.000450     NO 
 RMS     Force            0.000167     0.000300     YES
 Maximum Displacement     0.300700     0.001800     NO 
 RMS     Displacement     0.067459     0.001200     NO 
 Predicted change in Energy=-1.572697D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062058    3.307724    1.827586
      2          6           0       -4.095169    2.557254    0.471141
      3          6           0       -2.742610    2.075157    0.024013
      4          6           0       -2.272239    0.830240   -0.360594
      5          7           0       -1.626196    2.921409   -0.066869
      6          6           0       -0.544221    2.207411   -0.484524
      7          7           0       -0.901493    0.918309   -0.675106
      8          6           0        4.112028    2.286961    2.563082
      9          6           0        4.728725    1.035542    1.893694
     10          6           0        3.883485    0.486170    0.773250
     11          6           0        2.510423    0.387087    0.610017
     12          7           0        4.419644   -0.081226   -0.391993
     13          6           0        3.410042   -0.493904   -1.210554
     14          7           0        2.222936   -0.220542   -0.630331
     15          1           0       -3.649986    2.678331    2.624694
     16          1           0       -5.078384    3.595030    2.115624
     17          1           0       -3.470509    4.231833    1.776507
     18          1           0       -4.760742    1.690567    0.545213
     19          1           0       -4.525627    3.212068   -0.299948
     20          1           0       -2.820249   -0.094542   -0.436487
     21          1           0       -1.628344    3.911018    0.156097
     22          1           0        0.439767    2.624526   -0.628488
     23          1           0        3.996911    3.107306    1.845168
     24          1           0        3.132154    2.066017    3.004551
     25          1           0        4.763022    2.634191    3.371810
     26          1           0        4.873028    0.254472    2.653212
     27          1           0        5.728135    1.280865    1.510268
     28          1           0        1.734177    0.698724    1.289481
     29          1           0        5.410669   -0.169642   -0.592427
     30          1           0        3.561667   -0.951786   -2.174876
     31          8           0        0.318757   -0.462665   -3.390403
     32          1           0        0.262707   -1.259520   -3.952044
     33          1           0        0.265016    0.349260   -3.930674
     34          6           0       -2.877942   -3.551924    2.497945
     35          1           0       -2.742601   -4.601274    2.787454
     36          1           0       -2.272911   -2.934050    3.173899
     37          1           0       -3.931004   -3.297819    2.662772
     38          6           0       -2.491572   -3.324711    1.022483
     39          1           0       -2.675113   -2.277672    0.744176
     40          1           0       -3.124621   -3.946982    0.375254
     41          6           0       -0.987565   -3.668281    0.771259
     42          1           0       -0.791645   -4.686889    1.126289
     43          1           0       -0.354753   -2.987121    1.351404
     44          6           0       -0.618883   -3.551751   -0.691572
     45          8           0       -0.287371   -2.431334   -1.237071
     46          7           0       -0.691567   -4.659918   -1.452166
     47          1           0       -0.503935   -4.621782   -2.449040
     48          1           0       -0.948640   -5.556221   -1.053745
     49         30           0        0.339424   -0.559021   -1.309921
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550563   0.000000
     3  C    2.552066   1.503914   0.000000
     4  C    3.758924   2.645267   1.385276   0.000000
     5  N    3.109923   2.553016   1.403846   2.208310   0.000000
     6  C    4.351059   3.693903   2.260313   2.213144   1.361947
     7  N    4.686357   3.768234   2.284026   1.409119   2.215300
     8  C    8.270344   8.473923   7.312852   7.171386   6.344004
     9  C    9.079925   9.066443   7.771574   7.357816   6.912693
    10  C    8.497319   8.248611   6.855025   6.268725   6.082168
    11  C    7.294525   6.954334   5.548634   4.900237   4.898222
    12  N    9.399509   8.955926   7.491390   6.753743   6.758232
    13  C    8.917115   8.274410   6.780808   5.896109   6.191613
    14  N    7.615192   6.989123   5.509541   4.624229   5.000516
    15  H    1.096047   2.202417   2.819697   3.771680   3.376289
    16  H    1.094728   2.178994   3.484350   4.652974   4.139401
    17  H    1.098416   2.213233   2.872686   4.192122   2.918345
    18  H    2.178953   1.095272   2.119532   2.784474   3.422718
    19  H    2.179553   1.099387   2.139315   3.279412   2.923270
    20  H    4.271244   3.079161   2.219387   1.077634   3.264711
    21  H    3.013437   2.831458   2.151608   3.189477   1.014418
    22  H    5.173537   4.666836   3.294706   3.262852   2.161425
    23  H    8.061480   8.226316   7.057130   7.025145   5.942203
    24  H    7.394847   7.674222   6.587605   6.485276   5.727758
    25  H    8.984448   9.321339   8.237401   8.165781   7.261482
    26  H    9.478384   9.512770   8.259874   7.776205   7.533346
    27  H   10.002835   9.960234   8.636745   8.228558   7.698372
    28  H    6.379088   6.172932   4.851556   4.334905   4.251131
    29  H   10.376950   9.946261   8.479097   7.751167   7.703784
    30  H    9.606472   8.828471   7.330853   6.364094   6.808763
    31  O    7.786834   6.596528   5.241254   4.191015   5.126468
    32  H    8.542098   7.288581   5.996752   4.867398   6.011881
    33  H    7.786760   6.577418   5.259666   4.406186   5.012147
    34  C    6.993302   6.550697   6.148389   5.267017   7.074544
    35  H    8.075553   7.644559   7.225742   6.295458   8.123072
    36  H    6.631240   6.385918   5.935870   5.163576   6.723631
    37  H    6.659423   6.253965   6.102803   5.378951   7.172300
    38  C    6.863222   6.121521   5.497139   4.384589   6.399186
    39  H    5.856111   5.046545   4.412517   3.322941   5.365488
    40  H    7.457802   6.576948   6.044457   4.908144   7.043831
    41  C    7.696296   6.964522   6.051912   4.813332   6.673404
    42  H    8.666098   7.988748   7.123661   5.902685   7.746374
    43  H    7.320924   6.745789   5.752433   4.602166   6.207962
    44  C    8.077995   7.124353   6.056762   4.695207   6.580785
    45  O    7.521780   6.504101   5.284600   3.917369   5.640362
    46  N    9.252043   8.207995   7.193547   5.816518   7.763318
    47  H    9.686424   8.541836   7.481754   6.100249   7.989614
    48  H    9.826747   8.834840   7.913143   6.558907   8.561730
    49  Zn   6.645954   5.705171   4.268162   3.106775   4.185957
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351203   0.000000
     8  C    5.565509   6.123273   0.000000
     9  C    5.901962   6.189656   1.547399   0.000000
    10  C    4.914188   5.018017   2.549231   1.507195   0.000000
    11  C    3.720544   3.684415   3.160558   2.643707   1.386276
    12  N    5.466843   5.421598   3.799395   2.562629   1.402567
    13  C    4.843596   4.568412   4.739866   3.703308   2.262780
    14  N    3.684206   3.325815   4.478184   3.771927   2.286243
    15  H    4.419817   4.641182   7.772120   8.569476   8.061427
    16  H    5.407854   5.692049   9.293812  10.138028   9.580296
    17  H    4.215888   4.856922   7.867408   8.800992   8.313708
    18  H    4.371102   4.120602   9.118856   9.607156   8.730706
    19  H    4.110352   4.305394   9.146685   9.756657   8.904798
    20  H    3.237530   2.182757   7.919939   7.980842   6.836720
    21  H    2.118489   3.189908   6.432964   7.190267   6.518491
    22  H    1.078398   2.170790   4.877046   5.223164   4.289130
    23  H    5.182582   5.927720   1.096184   2.197751   2.834119
    24  H    5.070441   5.579196   1.097208   2.201118   2.835334
    25  H    6.574214   7.169974   1.094716   2.177540   3.484264
    26  H    6.557892   6.698020   2.172154   1.098982   2.137086
    27  H    6.646813   6.989941   2.175419   1.098188   2.139502
    28  H    3.257963   3.294628   3.130293   3.073409   2.220630
    29  H    6.412702   6.405769   4.204594   2.845754   2.151152
    30  H    5.449416   5.066198   5.765469   4.675977   3.295866
    31  O    4.039576   3.281606   7.575839   7.043729   5.562695
    32  H    4.969350   4.103246   8.357133   7.706185   6.203698
    33  H    3.997942   3.504751   7.792500   7.370139   5.936242
    34  C    6.892845   5.827313   9.108046   8.903446   8.062113
    35  H    7.867460   6.770879   9.720292   9.401768   8.593261
    36  H    6.542710   5.615719   8.270399   8.149816   7.440580
    37  H    7.189112   6.172123   9.792348   9.713929   8.885669
    38  C    6.055380   4.838737   8.801809   8.479594   7.431439
    39  H    5.115308   3.921018   8.379115   8.192411   7.117223
    40  H    6.728614   5.451295   9.798864   9.423708   8.302096
    41  C    6.024725   4.810010   8.042474   7.487442   6.402077
    42  H    7.084301   5.888577   8.645518   7.988093   6.981548
    43  H    5.512685   4.433741   7.016854   6.505202   5.510052
    44  C    5.763366   4.479015   8.189314   7.504917   6.222687
    45  O    4.706406   3.451531   7.487202   6.854352   5.472592
    46  N    6.936732   5.636001   9.351785   8.544742   7.236422
    47  H    7.106252   5.830737   9.703567   8.845642   7.464836
    48  H    7.794970   6.485764  10.010360   9.185381   7.949707
    49  Zn   3.019149   2.031101   6.110017   5.663192   4.241744
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206459   0.000000
    13  C    2.213580   1.363687   0.000000
    14  N    1.410789   2.213987   1.349299   0.000000
    15  H    6.874545   9.046241   8.638067   7.313676   0.000000
    16  H    8.375425  10.488828   9.991807   8.683785   1.771950
    17  H    7.205160   9.249831   8.865501   7.617862   1.779046
    18  H    7.387361   9.396652   8.638075   7.335257   2.556109
    19  H    7.636397   9.532687   8.805582   7.578592   3.099218
    20  H    5.453732   7.240041   6.290881   5.048481   4.212851
    21  H    5.454680   7.267501   6.830550   5.702685   3.420603
    22  H    3.290539   4.818345   4.345796   3.357694   5.226105
    23  H    3.336891   3.917949   4.759262   4.511060   7.698489
    24  H    2.989841   4.219572   4.939385   4.389464   6.820312
    25  H    4.213216   4.653774   5.710832   5.533415   8.446233
    26  H    3.126361   3.097018   4.198700   4.246208   8.861020
    27  H    3.458751   2.680678   3.990769   4.372963   9.546937
    28  H    1.077658   3.263037   3.237447   2.183944   5.889894
    29  H    3.188612   1.014950   2.118900   3.188365  10.027776
    30  H    3.263943   2.161636   1.078222   2.170838   9.392633
    31  O    4.639917   5.094431   3.782691   3.361921   7.861181
    32  H    5.345647   5.598434   4.243542   3.994465   8.606354
    33  H    5.065685   5.474351   4.242778   3.879483   7.982773
    34  C    6.936465   8.582088   7.914745   6.848588   6.279187
    35  H    7.564340   9.046407   8.408899   7.451754   7.337744
    36  H    6.362682   8.102128   7.581140   6.484437   5.804893
    37  H    7.699631   9.455759   8.761024   7.627918   5.982875
    38  C    6.242397   7.764395   6.915849   5.881687   6.320247
    39  H    5.831699   7.513376   6.635654   5.487434   5.389683
    40  H    7.112875   8.511678   7.559124   6.594992   7.016463
    41  C    5.357978   6.592270   5.774357   4.915148   7.127635
    42  H    6.075806   7.118626   6.379352   5.667598   8.041256
    43  H    4.488226   5.854786   5.191670   4.269159   6.676614
    44  C    5.196261   6.125442   5.084487   4.379114   7.681089
    45  O    4.379827   5.328523   4.174350   3.399614   7.233885
    46  N    6.322784   6.943548   5.851260   5.373807   8.900726
    47  H    6.597950   7.006405   5.821721   5.487662   9.430379
    48  H    7.075036   7.696230   6.682047   6.221547   9.414671
    49  Zn   3.048691   4.209403   3.072915   2.030770   6.471247
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762322   0.000000
    18  H    2.488789   3.104645   0.000000
    19  H    2.507427   2.542609   1.756286   0.000000
    20  H    5.022488   4.902826   2.813514   3.722986   0.000000
    21  H    3.980247   2.474313   3.859239   3.015088   4.220936
    22  H    6.238751   4.863918   5.412499   5.010816   4.249458
    23  H    9.092414   7.551930   8.966244   8.788979   7.869654
    24  H    8.398869   7.056488   8.275694   8.418715   7.206931
    25  H    9.967672   8.537476   9.979086  10.004737   8.913760
    26  H   10.510895   9.284537   9.965718  10.286070   8.297864
    27  H   11.068092   9.664065  10.541144  10.589904   8.874484
    28  H    7.448629   6.309422   6.612235   6.930247   4.934676
    29  H   11.468502  10.191181  10.402510  10.500071   8.232738
    30  H   10.664539   9.588266   9.145676   9.287484   6.669761
    31  O    8.712655   7.943162   6.776931   6.820750   4.326025
    32  H    9.429237   8.769730   7.359577   7.500737   4.818810
    33  H    8.697394   7.848595   6.862282   6.657935   4.682431
    34  C    7.487794   7.839546   5.902694   7.502976   4.535163
    35  H    8.549073   8.920519   6.977664   8.588338   5.541702
    36  H    7.184672   7.398434   5.872510   7.410607   4.625719
    37  H    7.009082   7.595603   5.482382   7.177041   4.593492
    38  C    7.467890   7.656908   5.525390   6.972495   3.559581
    39  H    6.491934   6.638676   4.487355   5.886581   2.486179
    40  H    7.982984   8.305189   5.872626   7.326029   3.948780
    41  C    8.443803   8.341903   6.557836   7.810542   4.193923
    42  H    9.377905   9.335026   7.534144   8.852699   5.258056
    43  H    8.137655   7.874132   6.476376   7.651999   4.200267
    44  C    8.879413   8.649125   6.794595   7.820822   4.106504
    45  O    8.397109   7.975702   6.338584   7.119621   3.537938
    46  N   10.005871   9.859518   7.802331   8.831522   5.138633
    47  H   10.453599  10.249015   8.181179   9.064314   5.469148
    48  H   10.528299  10.496483   8.342945   9.499786   5.806365
    49  Zn   7.638268   6.855211   5.874850   6.237778   3.310915
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.558851   0.000000
    23  H    5.928104   4.359511   0.000000
    24  H    5.846372   4.556299   1.782206   0.000000
    25  H    7.267783   5.890078   1.772399   1.765625   0.000000
    26  H    7.865987   6.003376   3.091792   2.536883   2.488282
    27  H    7.929015   5.860592   2.538736   3.096524   2.495651
    28  H    4.786433   3.010451   3.351123   2.601018   4.154038
    29  H    8.170666   5.702504   4.321918   4.809164   4.898582
    30  H    7.484418   4.992753   5.729435   6.009832   6.713286
    31  O    5.958017   4.144100   7.326986   7.429998   8.664268
    32  H    6.869306   5.114996   8.162176   8.227219   9.436772
    33  H    5.742180   4.013951   7.409063   7.698382   8.875768
    34  C    7.920937   7.676608   9.593491   8.242521   9.869954
    35  H    8.979127   8.602809  10.282565   8.888906  10.441639
    36  H    7.508498   7.260478   8.807621   7.365058   8.974900
    37  H    7.972013   8.062891  10.224772   8.875571  10.548819
    38  C    7.338362   6.834609   9.173226   8.038335   9.677654
    39  H    6.304081   5.968101   8.644424   7.596135   9.292831
    40  H    8.002189   7.543015  10.131133   9.067337  10.700753
    41  C    7.631172   6.602726   8.479792   7.405528   8.919264
    42  H    8.692833   7.619213   9.175867   8.032796   9.460175
    43  H    7.115836   6.003484   7.504854   6.358114   7.865928
    44  C    7.578289   6.266667   8.490209   7.700060   9.151058
    45  O    6.630578   5.144009   7.650609   7.064749   8.509278
    46  N    8.770690   7.417647   9.653187   8.928683  10.306664
    47  H    8.992202   7.530867   9.921524   9.364264  10.689821
    48  H    9.568403   8.308619  10.388401   9.550977  10.922064
    49  Zn   5.099272   3.257206   6.064137   5.771034   7.189119
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758127   0.000000
    28  H    3.451016   4.042195   0.000000
    29  H    3.317093   2.574118   4.220454   0.000000
    30  H    5.146374   4.822717   4.250373   2.556307   0.000000
    31  O    7.601378   7.504521   5.025291   5.817396   3.497600
    32  H    8.196135   8.133960   5.785631   6.243106   3.759809
    33  H    8.036810   7.766428   5.434204   6.155559   3.955181
    34  C    8.636567   9.919471   6.387490   9.470549   8.370456
    35  H    9.032945  10.391542   7.097567   9.876172   8.814039
    36  H    7.842336   9.195102   5.727550   8.992473   8.159722
    37  H    9.493674  10.751353   7.067713  10.375388   9.222084
    38  C    8.349081   9.434662   5.840913   8.660705   7.245383
    39  H    8.187221   9.157764   5.347721   8.462279   7.012578
    40  H    9.316850  10.343594   6.784270   9.383810   7.757629
    41  C    7.299061   8.375011   5.171766   7.418727   6.062555
    42  H    7.670532   8.846980   5.950734   7.863091   6.618157
    43  H    6.287474   7.432528   4.237089   6.704980   5.649388
    44  C    7.472349   8.275682   5.246713   6.914043   5.141693
    45  O    6.998398   7.583838   4.501931   6.164291   4.228905
    46  N    8.483518   9.234798   6.489677   7.624895   5.688809
    47  H    8.872573   9.452833   6.877024   7.632241   5.483899
    48  H    9.022056   9.894404   7.198094   8.346787   6.542219
    49  Zn   6.076327   6.354278   3.206890   5.136530   3.359354
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976504   0.000000
    33  H    0.976731   1.608923   0.000000
    34  C    7.378010   7.531344   8.150126   0.000000
    35  H    8.041512   8.100620   8.870558   1.096937   0.000000
    36  H    7.477603   7.746772   8.227767   1.097609   1.774707
    37  H    7.920826   8.093063   8.624459   1.095754   1.768288
    38  C    5.963456   6.049544   6.755042   1.542043   2.192659
    39  H    5.417771   5.632220   6.115501   2.177283   3.094942
    40  H    6.178793   6.117348   6.963357   2.173186   2.528388
    41  C    5.413121   5.447468   6.310132   2.562910   2.831196
    42  H    6.283117   6.216750   7.214721   2.742667   2.563792
    43  H    5.413984   5.611811   6.278209   2.828434   3.220178
    44  C    4.207767   4.081936   5.146935   3.908499   4.208955
    45  O    2.979914   3.007792   3.910541   4.681572   5.189759
    46  N    4.732277   4.326978   5.670089   4.648792   4.710049
    47  H    4.342952   3.761857   5.243832   5.590452   5.694990
    48  H    5.745483   5.322513   6.680149   4.511531   4.345691
    49  Zn   2.082815   2.734484   2.774682   5.814529   6.528948
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772809   0.000000
    38  C    2.197503   2.182484   0.000000
    39  H    2.548755   2.509776   1.098833   0.000000
    40  H    3.095781   2.510857   1.098580   1.767699   0.000000
    41  C    2.822036   3.518365   1.563070   2.186857   2.191234
    42  H    3.075598   3.761099   2.180838   3.081848   2.560136
    43  H    2.646438   3.821752   2.188184   2.501222   3.089720
    44  C    4.249615   4.720831   2.548822   2.812958   2.751917
    45  O    4.863306   5.406998   3.280580   3.106487   3.598162
    46  N    5.184568   5.411283   3.338664   3.799141   3.125299
    47  H    6.131488   6.295100   4.205301   4.517244   3.911519
    48  H    5.148053   5.273269   3.416284   4.118509   3.060487
    49  Zn   5.706986   6.443590   4.593874   4.032431   5.130078
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096354   0.000000
    43  H    1.095900   1.769396   0.000000
    44  C    1.513070   2.150117   2.135960   0.000000
    45  O    2.460427   3.305645   2.648328   1.289497   0.000000
    46  N    2.452464   2.580538   3.282027   1.346039   2.275132
    47  H    3.393138   3.587477   4.139776   2.060794   2.512733
    48  H    2.626114   2.352219   3.568994   2.063446   3.199344
    49  Zn   3.969849   4.924807   3.668815   3.202676   1.975787
                   46         47         48         49
    46  N    0.000000
    47  H    1.015094   0.000000
    48  H    1.013995   1.737178   0.000000
    49  Zn   4.230902   4.302890   5.166889   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.514505   -4.512594    0.915738
      2          6           0        3.657225   -3.487948   -0.239241
      3          6           0        2.396828   -2.712190   -0.506366
      4          6           0        2.130968   -1.354776   -0.582099
      5          7           0        1.157417   -3.331116   -0.733464
      6          6           0        0.201815   -2.381285   -0.932321
      7          7           0        0.761442   -1.154422   -0.846437
      8          6           0       -4.380012   -2.425394    2.226761
      9          6           0       -4.791613   -0.974192    1.881737
     10          6           0       -3.878070   -0.323008    0.875241
     11          6           0       -2.508506   -0.404516    0.676715
     12          7           0       -4.325114    0.570852   -0.108812
     13          6           0       -3.268966    0.996400   -0.859212
     14          7           0       -2.136919    0.416804   -0.408495
     15          1           0        3.216500   -4.024619    1.850827
     16          1           0        4.473308   -5.012564    1.086493
     17          1           0        2.780749   -5.297165    0.686460
     18          1           0        4.454924   -2.775333   -0.003704
     19          1           0        3.969478   -4.009139   -1.155489
     20          1           0        2.820799   -0.533909   -0.474358
     21          1           0        1.001214   -4.333429   -0.737159
     22          1           0       -0.837897   -2.596250   -1.121344
     23          1           0       -4.405278   -3.068679    1.339538
     24          1           0       -3.373606   -2.466001    2.661919
     25          1           0       -5.071784   -2.841649    2.966076
     26          1           0       -4.801154   -0.373574    2.802025
     27          1           0       -5.820753   -0.967173    1.498541
     28          1           0       -1.787243   -0.979473    1.233988
     29          1           0       -5.290410    0.855776   -0.239756
     30          1           0       -3.352597    1.679412   -1.689311
     31          8           0       -0.242017    0.980478   -3.127711
     32          1           0       -0.062448    1.865437   -3.499414
     33          1           0       -0.324984    0.314459   -3.837315
     34          6           0        3.462189    2.113435    3.151644
     35          1           0        3.500957    3.077407    3.673682
     36          1           0        2.770839    1.460045    3.699240
     37          1           0        4.461578    1.667673    3.208175
     38          6           0        3.031698    2.290658    1.681554
     39          1           0        3.040962    1.318852    1.168776
     40          1           0        3.751651    2.937379    1.161653
     41          6           0        1.601084    2.912302    1.581102
     42          1           0        1.575650    3.841262    2.162806
     43          1           0        0.871267    2.224187    2.022533
     44          6           0        1.206072    3.190294    0.147202
     45          8           0        0.692962    2.288926   -0.618993
     46          7           0        1.450775    4.417152   -0.349550
     47          1           0        1.251040    4.636363   -1.320358
     48          1           0        1.852908    5.148120    0.226784
     49         30           0       -0.229259    0.603311   -1.079370
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1987972      0.1659041      0.1214629
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1922.5586298293 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12386 LenP2D=   47532.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.86D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.002221   -0.000950   -0.002888 Ang=   0.43 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08992288     A.U. after   11 cycles
            NFock= 11  Conv=0.49D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12386 LenP2D=   47532.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000071585   -0.000325891   -0.000294552
      3        6           0.000207227    0.000644112    0.000289649
      4        6          -0.000041539   -0.000592407   -0.000491188
      5        7          -0.000273183   -0.000111770   -0.000025695
      6        6          -0.000000523   -0.000210640    0.000310388
      7        7           0.000736416    0.000505028    0.000013022
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000040635   -0.000106760    0.000112443
     10        6          -0.000436695   -0.000228839    0.000464532
     11        6          -0.000113911    0.000688044   -0.000533028
     12        7           0.000351291   -0.000189144    0.000088683
     13        6          -0.000083891    0.000410882   -0.000225780
     14        7           0.000139598   -0.000453130    0.000249176
     15        1          -0.000009048   -0.000026185    0.000026498
     16        1           0.000010403    0.000023707    0.000008628
     17        1          -0.000055750    0.000057434   -0.000000367
     18        1          -0.000003583   -0.000010120   -0.000025519
     19        1          -0.000021135    0.000022892    0.000116034
     20        1          -0.000167708    0.000053585    0.000057347
     21        1           0.000069328   -0.000011214   -0.000047880
     22        1           0.000067735    0.000146627   -0.000055159
     23        1          -0.000006246    0.000046731    0.000015008
     24        1           0.000064066   -0.000002653    0.000045026
     25        1           0.000032052   -0.000018237   -0.000020520
     26        1           0.000233578   -0.000062801   -0.000070388
     27        1          -0.000021407    0.000211113   -0.000176555
     28        1           0.000004107    0.000145082   -0.000053715
     29        1          -0.000008932    0.000170982   -0.000125149
     30        1          -0.000083123   -0.000259957    0.000132775
     31        8           0.001547514   -0.000117451    0.000357055
     32        1          -0.000856828   -0.000560591    0.000516036
     33        1          -0.000262894    0.000505131    0.000414713
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000042503    0.000010699   -0.000002044
     36        1           0.000002411    0.000058298   -0.000047227
     37        1           0.000027194    0.000061609   -0.000082277
     38        6           0.000066605   -0.000049801   -0.000118220
     39        1          -0.000095789    0.000108639   -0.000109054
     40        1           0.000022914    0.000001334    0.000129804
     41        6           0.000193501    0.000219220    0.000096003
     42        1           0.000162543   -0.000099382    0.000051152
     43        1          -0.000035277   -0.000093078    0.000002543
     44        6          -0.001135066   -0.001801041    0.000341196
     45        8           0.000973379    0.001450548   -0.000664993
     46        7           0.000130685    0.000851414    0.000070347
     47        1           0.000098295   -0.000090161    0.000011862
     48        1           0.000049726   -0.000054872    0.000020077
     49       30          -0.001235570   -0.000492561   -0.001132334
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001801041 RMS     0.000380174

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001307059 RMS     0.000199431
 Search for a local minimum.
 Step number  22 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   21   22
 DE= -2.31D-04 DEPred=-1.57D-04 R= 1.47D+00
 TightC=F SS=  1.41D+00  RLast= 4.72D-01 DXNew= 5.0454D+00 1.4174D+00
 Trust test= 1.47D+00 RLast= 4.72D-01 DXMaxT set to 3.00D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---    0.00016   0.00135   0.00219   0.00232   0.00237
     Eigenvalues ---    0.00249   0.00257   0.00568   0.00713   0.00844
     Eigenvalues ---    0.01419   0.01478   0.01562   0.01683   0.01910
     Eigenvalues ---    0.01935   0.01969   0.02059   0.02178   0.02270
     Eigenvalues ---    0.02317   0.02404   0.02505   0.02760   0.03259
     Eigenvalues ---    0.03486   0.03595   0.03711   0.03843   0.04025
     Eigenvalues ---    0.04066   0.04200   0.04464   0.04647   0.04804
     Eigenvalues ---    0.04925   0.05279   0.05340   0.05347   0.05357
     Eigenvalues ---    0.05391   0.05420   0.05485   0.05552   0.05571
     Eigenvalues ---    0.06872   0.07503   0.08028   0.09148   0.09491
     Eigenvalues ---    0.09548   0.10897   0.11910   0.12506   0.12868
     Eigenvalues ---    0.12904   0.13014   0.13232   0.14286   0.14899
     Eigenvalues ---    0.15841   0.15993   0.15995   0.15998   0.15999
     Eigenvalues ---    0.15999   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16004   0.16006   0.16019   0.16025   0.16037
     Eigenvalues ---    0.16051   0.16080   0.16166   0.16975   0.17538
     Eigenvalues ---    0.20657   0.22033   0.22187   0.22377   0.22827
     Eigenvalues ---    0.23093   0.23729   0.23962   0.24596   0.25086
     Eigenvalues ---    0.25339   0.25764   0.27262   0.27489   0.27767
     Eigenvalues ---    0.28400   0.30403   0.32072   0.32235   0.33463
     Eigenvalues ---    0.33590   0.33859   0.33869   0.33909   0.33948
     Eigenvalues ---    0.33964   0.33970   0.34019   0.34072   0.34083
     Eigenvalues ---    0.34121   0.34163   0.34176   0.34184   0.34213
     Eigenvalues ---    0.34227   0.36184   0.36276   0.36342   0.36432
     Eigenvalues ---    0.39539   0.40290   0.42742   0.43047   0.44957
     Eigenvalues ---    0.45098   0.45134   0.45172   0.45570   0.45702
     Eigenvalues ---    0.50272   0.50920   0.51379   0.51827   0.53493
     Eigenvalues ---    0.53663   0.56572   0.712951000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    22   21   20   19   18
 RFO step:  Lambda=-4.38525982D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.87467    0.77008    0.43252   -1.99404    0.91677
 Iteration  1 RMS(Cart)=  0.11868704 RMS(Int)=  0.02407644
 Iteration  2 RMS(Cart)=  0.08212453 RMS(Int)=  0.00393429
 Iteration  3 RMS(Cart)=  0.00631311 RMS(Int)=  0.00096967
 New curvilinear step failed, DQL= 2.26D-04 SP=-1.54D-01.
 ITry= 1 IFail=1 DXMaxC= 6.99D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10954251 RMS(Int)=  0.01944155
 Iteration  2 RMS(Cart)=  0.06707451 RMS(Int)=  0.00268370
 Iteration  3 RMS(Cart)=  0.00407115 RMS(Int)=  0.00092381
 New curvilinear step failed, DQL= 9.21D-05 SP=-2.34D-01.
 ITry= 2 IFail=1 DXMaxC= 6.41D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10175142 RMS(Int)=  0.01486488
 Iteration  2 RMS(Cart)=  0.05176235 RMS(Int)=  0.00172402
 Iteration  3 RMS(Cart)=  0.00234665 RMS(Int)=  0.00088174
 New curvilinear step failed, DQL= 3.12D-05 SP=-3.05D-01.
 ITry= 3 IFail=1 DXMaxC= 5.95D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09565935 RMS(Int)=  0.01038809
 Iteration  2 RMS(Cart)=  0.03619470 RMS(Int)=  0.00110224
 Iteration  3 RMS(Cart)=  0.00112496 RMS(Int)=  0.00084337
 New curvilinear step failed, DQL= 8.33D-06 SP=-3.57D-01.
 ITry= 4 IFail=1 DXMaxC= 5.49D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09161132 RMS(Int)=  0.00617124
 Iteration  2 RMS(Cart)=  0.02063574 RMS(Int)=  0.00083775
 Iteration  3 RMS(Cart)=  0.00036926 RMS(Int)=  0.00080860
 New curvilinear step failed, DQL= 1.59D-06 SP=-3.58D-01.
 ITry= 5 IFail=1 DXMaxC= 5.03D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08966017 RMS(Int)=  0.00326218
 Iteration  2 RMS(Cart)=  0.00691221 RMS(Int)=  0.00077732
 Iteration  3 RMS(Cart)=  0.00003739 RMS(Int)=  0.00077725
 New curvilinear step failed, DQL= 7.71D-05 SP=-3.42D-04.
 ITry= 6 IFail=1 DXMaxC= 4.57D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08036419 RMS(Int)=  0.00259465
 Iteration  2 RMS(Cart)=  0.00431213 RMS(Int)=  0.00074907
 New curvilinear step failed, DQL= 8.54D-05 SP=-1.31D-01.
 ITry= 7 IFail=1 DXMaxC= 4.11D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06970335 RMS(Int)=  0.00206212
 Iteration  2 RMS(Cart)=  0.00328862 RMS(Int)=  0.00072404
 New curvilinear step failed, DQL= 5.51D-05 SP=-1.45D-01.
 ITry= 8 IFail=1 DXMaxC= 3.65D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06009261 RMS(Int)=  0.00163129
 Iteration  2 RMS(Cart)=  0.00246717 RMS(Int)=  0.00070174
 New curvilinear step failed, DQL= 3.43D-05 SP=-1.52D-01.
 ITry= 9 IFail=1 DXMaxC= 3.19D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05212302 RMS(Int)=  0.00129687
 Iteration  2 RMS(Cart)=  0.00183864 RMS(Int)=  0.00068189
 New curvilinear step failed, DQL= 2.04D-05 SP=-1.50D-01.
 ITry=10 IFail=1 DXMaxC= 2.73D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03080842 RMS(Int)=  0.05338000 XScale=  4.99819170
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03080543 RMS(Int)=  0.04006959 XScale=  2.49872171
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03081347 RMS(Int)=  0.02685619 XScale=  1.66559289
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03089851 RMS(Int)=  0.01386704 XScale=  1.24839328
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.03144340 RMS(Int)=  0.00318057 XScale=  0.99585942
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00628868 RMS(Int)=  0.01122099 XScale=  1.18832746
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00631769 RMS(Int)=  0.00857472 XScale=  1.13370036
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00636300 RMS(Int)=  0.00592839 XScale=  1.08382349
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00644647 RMS(Int)=  0.00329922 XScale=  1.03818906
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00668397 RMS(Int)=  0.00117236 XScale=  0.99673427
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00133679 RMS(Int)=  0.00274421 XScale=  1.02968175
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00134627 RMS(Int)=  0.00219646 XScale=  1.02139537
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00135982 RMS(Int)=  0.00166984 XScale=  1.01337450
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00138258 RMS(Int)=  0.00120830 XScale=  1.00572555
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00144102 RMS(Int)=  0.00096233 XScale=  0.99882953
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00028820 RMS(Int)=  0.00112783 XScale=  1.00434536
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00029041 RMS(Int)=  0.00105855 XScale=  1.00301437
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00029352 RMS(Int)=  0.00100362 XScale=  1.00175218
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00029867 RMS(Int)=  0.00096683 XScale=  1.00060023
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00031165 RMS(Int)=  0.00095284 XScale=  0.99969114
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00005828 RMS(Int)=  0.00095231 XScale=  0.99997992
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000235 RMS(Int)=  0.00095230 XScale=  0.99998702
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00000236 RMS(Int)=  0.00095229 XScale=  0.99999363
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004775 RMS(Int)=  0.00006878 XScale=  5.03618812
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004764 RMS(Int)=  0.00005216 XScale=  2.51908142
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004754 RMS(Int)=  0.00003584 XScale=  1.68007314
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004745 RMS(Int)=  0.00002053 XScale=  1.26058101
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004750 RMS(Int)=  0.00001145 XScale=  1.00884566
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000344 RMS(Int)=  0.00001142 XScale=  1.00893994
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00001   0.00000   0.00000  -0.00001  -7.67619
    Y1        6.25069  -0.00004   0.00000   0.00000   0.00000   6.25069
    Z1        3.45364  -0.00013   0.00000   0.00000   0.00000   3.45364
    X8        7.77061   0.00020   0.00000   0.00000   0.00002   7.77062
    Y8        4.32173   0.00028   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352  -0.00001   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00011   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216   0.00018   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72043  -0.00022   0.00000   0.00000   0.00000   4.72043
    R1        2.93014   0.00019  -0.00010   0.00096   0.00108   2.93122
    R2        2.07123   0.00003  -0.00001   0.00002   0.00001   2.07124
    R3        2.06874   0.00000   0.00004   0.00000   0.00004   2.06878
    R4        2.07571   0.00002  -0.00028  -0.00042  -0.00070   2.07501
    R5        2.84199  -0.00006   0.00024  -0.00264  -0.00290   2.83909
    R6        2.06976   0.00001  -0.00014   0.00014   0.00000   2.06976
    R7        2.07754  -0.00006   0.00015  -0.00036  -0.00020   2.07734
    R8        2.61779   0.00022  -0.00109  -0.00144  -0.00182   2.61597
    R9        2.65288  -0.00016   0.00146   0.00102   0.00170   2.65458
   R10        2.66285   0.00005  -0.00004   0.00035   0.00073   2.66358
   R11        2.03643   0.00004  -0.00036   0.00010  -0.00027   2.03617
   R12        2.57371   0.00014  -0.00030   0.00040  -0.00094   2.57276
   R13        1.91697  -0.00002   0.00016   0.00004   0.00020   1.91717
   R14        2.55340   0.00002  -0.00040  -0.00131  -0.00162   2.55178
   R15        2.03788   0.00013  -0.00028   0.00039   0.00011   2.03799
   R16        3.83822  -0.00020  -0.00189  -0.00788  -0.00991   3.82831
   R17        2.92416  -0.00015  -0.00143  -0.00526  -0.00644   2.91772
   R18        2.07149   0.00003   0.00025  -0.00019   0.00003   2.07152
   R19        2.07342  -0.00004   0.00012   0.00029   0.00038   2.07381
   R20        2.06871   0.00000  -0.00011  -0.00030  -0.00041   2.06831
   R21        2.84819  -0.00011  -0.00108   0.00169  -0.00014   2.84805
   R22        2.07678   0.00003   0.00052   0.00221   0.00271   2.07948
   R23        2.07528   0.00009   0.00039   0.00042   0.00078   2.07606
   R24        2.61968  -0.00008  -0.00046   0.00053  -0.00148   2.61820
   R25        2.65047   0.00019   0.00014   0.00064   0.00123   2.65170
   R26        2.66600  -0.00014   0.00056   0.00061   0.00000   2.66600
   R27        2.03648   0.00001  -0.00048  -0.00035  -0.00084   2.03563
   R28        2.57699   0.00007  -0.00022   0.00010   0.00064   2.57763
   R29        1.91798   0.00000   0.00004  -0.00012  -0.00009   1.91789
   R30        2.54980  -0.00011   0.00009  -0.00101  -0.00089   2.54892
   R31        2.03754  -0.00002   0.00003   0.00006   0.00009   2.03763
   R32        3.83760  -0.00017   0.00484   0.00203   0.00584   3.84343
   R33        1.84533   0.00021   0.00022   0.00008   0.00030   1.84562
   R34        1.84575   0.00020  -0.00039   0.00007  -0.00032   1.84543
   R35        3.93595  -0.00130   0.01482  -0.00043   0.01439   3.95034
   R36        2.07291  -0.00001   0.00010  -0.00006   0.00004   2.07295
   R37        2.07418   0.00001  -0.00020  -0.00002  -0.00022   2.07396
   R38        2.07068  -0.00002   0.00023  -0.00024   0.00000   2.07067
   R39        2.91404   0.00010  -0.00066   0.00154   0.00086   2.91490
   R40        2.07649   0.00015  -0.00048  -0.00030  -0.00078   2.07571
   R41        2.07602  -0.00009   0.00033   0.00025   0.00057   2.07659
   R42        2.95377   0.00004   0.00028   0.00193   0.00180   2.95557
   R43        2.07181   0.00014  -0.00039   0.00034  -0.00005   2.07176
   R44        2.07095  -0.00008   0.00001  -0.00050  -0.00049   2.07046
   R45        2.85929   0.00007   0.00088   0.00051   0.00136   2.86064
   R46        2.43680   0.00131  -0.00353   0.00041  -0.00306   2.43373
   R47        2.54365  -0.00065   0.00189   0.00045   0.00234   2.54599
   R48        3.73370  -0.00050   0.00834  -0.00154   0.00694   3.74064
   R49        1.91825   0.00000   0.00019  -0.00048  -0.00028   1.91797
   R50        1.91617   0.00004  -0.00018   0.00010  -0.00009   1.91609
    A1        1.94583   0.00000  -0.00088  -0.00208  -0.00296   1.94287
    A2        1.91492   0.00001   0.00026  -0.00048  -0.00022   1.91470
    A3        1.95845   0.00003  -0.00004   0.00163   0.00158   1.96002
    A4        1.88430  -0.00001  -0.00012   0.00153   0.00141   1.88571
    A5        1.89068   0.00001  -0.00091  -0.00279  -0.00371   1.88698
    A6        1.86650  -0.00005   0.00180   0.00236   0.00416   1.87066
    A7        1.97799   0.00013  -0.00133  -0.00282  -0.00544   1.97255
    A8        1.91431  -0.00003  -0.00003  -0.00206  -0.00156   1.91275
    A9        1.91098  -0.00010   0.00115   0.00220   0.00353   1.91451
   A10        1.88911  -0.00007   0.00097  -0.00106   0.00029   1.88940
   A11        1.91192   0.00004  -0.00050   0.00302   0.00294   1.91486
   A12        1.85544   0.00002  -0.00020   0.00092   0.00055   1.85599
   A13        2.31312  -0.00046   0.00351  -0.00273   0.00220   2.31532
   A14        2.14269   0.00042  -0.00321   0.00276  -0.00228   2.14042
   A15        1.82733   0.00005  -0.00028  -0.00008  -0.00010   1.82723
   A16        1.91357  -0.00009   0.00054  -0.00015  -0.00003   1.91354
   A17        2.23711  -0.00014   0.00165  -0.00107   0.00079   2.23790
   A18        2.13246   0.00023  -0.00223   0.00128  -0.00074   2.13172
   A19        1.91305   0.00003  -0.00034  -0.00004  -0.00046   1.91258
   A20        2.17993   0.00006  -0.00038   0.00118   0.00083   2.18076
   A21        2.19015  -0.00009   0.00082  -0.00122  -0.00037   2.18978
   A22        1.91065  -0.00003   0.00031  -0.00057   0.00044   1.91109
   A23        2.16886  -0.00008   0.00093  -0.00075  -0.00020   2.16866
   A24        2.20365   0.00011  -0.00123   0.00137  -0.00025   2.20340
   A25        1.86017   0.00004  -0.00014   0.00081   0.00014   1.86032
   A26        2.23778  -0.00057  -0.00298  -0.02863  -0.02983   2.20795
   A27        2.18519   0.00053   0.00459   0.02763   0.02771   2.21290
   A28        1.94310   0.00008   0.00007  -0.00060  -0.00054   1.94256
   A29        1.94671   0.00001   0.00087   0.00275   0.00361   1.95032
   A30        1.91675  -0.00008  -0.00012   0.00025   0.00014   1.91689
   A31        1.89697  -0.00001   0.00056   0.00134   0.00188   1.89886
   A32        1.88484  -0.00001  -0.00051   0.00008  -0.00044   1.88440
   A33        1.87308   0.00000  -0.00093  -0.00400  -0.00493   1.86815
   A34        1.97454   0.00001  -0.00125   0.00547   0.00242   1.97696
   A35        1.90513  -0.00008   0.00065  -0.00065   0.00025   1.90538
   A36        1.91035   0.00010   0.00028  -0.00135  -0.00031   1.91004
   A37        1.90535   0.00008  -0.00267   0.00251   0.00041   1.90576
   A38        1.90947  -0.00012   0.00225  -0.00538  -0.00257   1.90689
   A39        1.85518   0.00000   0.00085  -0.00098  -0.00036   1.85482
   A40        2.30372   0.00030  -0.00155   0.00645   0.00258   2.30630
   A41        2.15398  -0.00036   0.00095  -0.00585  -0.00264   2.15134
   A42        1.82542   0.00006   0.00037  -0.00085  -0.00038   1.82505
   A43        1.91362  -0.00006   0.00004   0.00035   0.00082   1.91443
   A44        2.23767   0.00001   0.00030   0.00093   0.00100   2.23867
   A45        2.13187   0.00004  -0.00030  -0.00128  -0.00181   2.13006
   A46        1.91569  -0.00012  -0.00049   0.00036  -0.00043   1.91526
   A47        2.18043   0.00010   0.00043  -0.00004   0.00054   2.18097
   A48        2.18706   0.00002   0.00005  -0.00032  -0.00011   2.18695
   A49        1.90914  -0.00003   0.00062   0.00023   0.00012   1.90926
   A50        2.16669   0.00010  -0.00179  -0.00073  -0.00223   2.16445
   A51        2.20725  -0.00007   0.00113   0.00053   0.00195   2.20920
   A52        1.86089   0.00015  -0.00055  -0.00007  -0.00016   1.86073
   A53        2.15917  -0.00018  -0.00528   0.01081   0.00205   2.16122
   A54        2.26312   0.00002   0.00521  -0.01065  -0.00193   2.26119
   A55        1.93589   0.00084  -0.00203  -0.00229  -0.01015   1.92574
   A56        2.13806  -0.00057  -0.00825  -0.01534  -0.02939   2.10867
   A57        2.20375  -0.00033   0.03154   0.01928   0.04503   2.24878
   A58        1.88384   0.00004  -0.00052   0.00047  -0.00005   1.88379
   A59        1.87624   0.00008  -0.00049   0.00133   0.00084   1.87708
   A60        1.94182   0.00003  -0.00124  -0.00079  -0.00203   1.93978
   A61        1.88238   0.00006  -0.00018  -0.00065  -0.00084   1.88155
   A62        1.94786  -0.00008   0.00121   0.00018   0.00139   1.94926
   A63        1.92896  -0.00012   0.00116  -0.00047   0.00069   1.92965
   A64        1.91866  -0.00003   0.00019  -0.00090  -0.00042   1.91824
   A65        1.91332  -0.00004   0.00073  -0.00173  -0.00077   1.91255
   A66        1.94173   0.00005  -0.00132   0.00209  -0.00011   1.94162
   A67        1.86948   0.00000   0.00035  -0.00004   0.00018   1.86966
   A68        1.90653   0.00003  -0.00092  -0.00032  -0.00098   1.90555
   A69        1.91269  -0.00001   0.00104   0.00082   0.00212   1.91482
   A70        1.90088   0.00004  -0.00080  -0.00203  -0.00323   1.89765
   A71        1.91125   0.00006  -0.00123   0.00482   0.00332   1.91457
   A72        1.95295  -0.00004   0.00070   0.00007   0.00192   1.95486
   A73        1.87849  -0.00006   0.00022   0.00013   0.00050   1.87899
   A74        1.91887   0.00002  -0.00064  -0.00338  -0.00440   1.91447
   A75        1.89994  -0.00003   0.00173   0.00044   0.00184   1.90178
   A76        2.13951  -0.00010   0.00322   0.00180   0.00557   2.14507
   A77        2.05979   0.00048  -0.00399  -0.00246  -0.00675   2.05304
   A78        2.08309  -0.00038   0.00065   0.00055   0.00092   2.08400
   A79        2.11065   0.00008  -0.00053   0.00129   0.00076   2.11141
   A80        2.11693  -0.00003  -0.00020  -0.00112  -0.00131   2.11562
   A81        2.05549  -0.00005   0.00064  -0.00012   0.00052   2.05601
   A82        1.91860  -0.00038   0.00461   0.01822   0.01984   1.93843
   A83        1.84677   0.00025   0.02241   0.01291   0.03505   1.88183
   A84        2.07592   0.00038  -0.00435  -0.01067  -0.01141   2.06451
   A85        1.91321  -0.00002   0.00584  -0.01967  -0.01380   1.89941
   A86        2.02622   0.00003  -0.01472   0.00505  -0.01014   2.01607
   A87        1.64840  -0.00022  -0.00897  -0.01240  -0.02199   1.62641
   A88        2.82306  -0.00006   0.03169  -0.01461   0.01670   2.83976
   A89        3.44277  -0.00016   0.00296   0.00707   0.00786   3.45063
    D1       -1.01466   0.00002  -0.00728   0.00399  -0.00339  -1.01805
    D2        1.09862   0.00000  -0.00696  -0.00077  -0.00780   1.09082
    D3        3.12832  -0.00005  -0.00656   0.00042  -0.00600   3.12233
    D4       -3.10116   0.00003  -0.00674   0.00371  -0.00313  -3.10429
    D5       -0.98789   0.00001  -0.00643  -0.00105  -0.00753  -0.99542
    D6        1.04182  -0.00004  -0.00602   0.00014  -0.00573   1.03608
    D7        1.10977   0.00006  -0.00914   0.00003  -0.00920   1.10057
    D8       -3.06015   0.00004  -0.00882  -0.00473  -0.01360  -3.07375
    D9       -1.03044  -0.00001  -0.00842  -0.00354  -0.01181  -1.04224
   D10        2.20855  -0.00001  -0.03505  -0.11036  -0.14523   2.06331
   D11       -0.92214  -0.00004  -0.02642  -0.10432  -0.13021  -1.05235
   D12        0.08114  -0.00001  -0.03483  -0.10513  -0.13991  -0.05877
   D13       -3.04955  -0.00004  -0.02620  -0.09909  -0.12489   3.10875
   D14       -1.93496  -0.00002  -0.03486  -0.10725  -0.14230  -2.07725
   D15        1.21755  -0.00005  -0.02623  -0.10121  -0.12728   1.09027
   D16       -3.13016   0.00005   0.00073   0.01561   0.01678  -3.11338
   D17        0.02110  -0.00003   0.00511   0.00920   0.01409   0.03519
   D18        0.00195   0.00007  -0.00676   0.01037   0.00369   0.00564
   D19       -3.12998  -0.00001  -0.00237   0.00396   0.00100  -3.12897
   D20        3.13166  -0.00003   0.00557  -0.01964  -0.01428   3.11738
   D21        0.00133  -0.00002  -0.00221  -0.01192  -0.01439  -0.01306
   D22       -0.00162  -0.00005   0.01218  -0.01502  -0.00289  -0.00450
   D23       -3.13195  -0.00004   0.00439  -0.00730  -0.00299  -3.13494
   D24       -0.00160  -0.00007  -0.00097  -0.00215  -0.00321  -0.00480
   D25       -3.13430  -0.00011   0.03271   0.02198   0.05266  -3.08164
   D26        3.13102   0.00000  -0.00503   0.00379  -0.00070   3.13032
   D27       -0.00169  -0.00004   0.02865   0.02792   0.05516   0.05348
   D28        0.00068   0.00001  -0.01336   0.01436   0.00098   0.00166
   D29       -3.13438   0.00001  -0.00365   0.00708   0.00302  -3.13136
   D30        3.13094   0.00000  -0.00554   0.00660   0.00110   3.13203
   D31       -0.00412  -0.00001   0.00418  -0.00068   0.00313  -0.00099
   D32        0.00055   0.00003   0.00872  -0.00747   0.00133   0.00187
   D33        3.13359   0.00007  -0.02239  -0.03103  -0.05512   3.07847
   D34        3.13544   0.00004  -0.00125  -0.00001  -0.00076   3.13468
   D35       -0.01470   0.00007  -0.03236  -0.02358  -0.05721  -0.07190
   D36       -2.58488  -0.00016  -0.01728   0.07625   0.06005  -2.52483
   D37        1.63383  -0.00008  -0.03720   0.08281   0.04497   1.67881
   D38       -0.18827  -0.00014  -0.04040   0.09430   0.05464  -0.13364
   D39        0.56714  -0.00021   0.02148   0.10476   0.12714   0.69427
   D40       -1.49734  -0.00012   0.00156   0.11132   0.11207  -1.38527
   D41        2.96374  -0.00018  -0.00164   0.12281   0.12173   3.08547
   D42       -1.06385   0.00003  -0.00268   0.00177  -0.00102  -1.06486
   D43        3.09420  -0.00002   0.00110  -0.00465  -0.00335   3.09084
   D44        1.07035  -0.00004  -0.00045  -0.00236  -0.00289   1.06746
   D45        1.05842   0.00009  -0.00131   0.00499   0.00356   1.06199
   D46       -1.06672   0.00004   0.00246  -0.00143   0.00123  -1.06549
   D47       -3.09056   0.00002   0.00092   0.00086   0.00169  -3.08887
   D48        3.13270   0.00005  -0.00200   0.00190  -0.00022   3.13248
   D49        1.00755   0.00000   0.00177  -0.00453  -0.00256   1.00500
   D50       -1.01629  -0.00002   0.00023  -0.00224  -0.00210  -1.01839
   D51       -0.63844   0.00035   0.05468   0.28790   0.34311  -0.29532
   D52        2.51674   0.00028   0.05135   0.31728   0.36905   2.88578
   D53        1.48659   0.00031   0.05277   0.29255   0.34536   1.83195
   D54       -1.64143   0.00024   0.04944   0.32193   0.37130  -1.27013
   D55       -2.77313   0.00030   0.05356   0.28979   0.34373  -2.42940
   D56        0.38204   0.00023   0.05023   0.31916   0.36966   0.75170
   D57       -3.13525   0.00018  -0.00614   0.02500   0.01864  -3.11661
   D58       -0.00200   0.00007  -0.00282   0.02348   0.02069   0.01869
   D59       -0.00537   0.00024  -0.00331  -0.00038  -0.00378  -0.00915
   D60        3.12789   0.00013   0.00001  -0.00190  -0.00173   3.12615
   D61        3.13443  -0.00015   0.00169  -0.01687  -0.01515   3.11928
   D62       -0.00721  -0.00007   0.00833  -0.02476  -0.01636  -0.02357
   D63        0.00326  -0.00021  -0.00092   0.00563   0.00469   0.00795
   D64       -3.13838  -0.00013   0.00572  -0.00226   0.00348  -3.13490
   D65        0.00559  -0.00018   0.00636  -0.00496   0.00157   0.00716
   D66       -3.13140  -0.00006   0.01032  -0.02336  -0.01256   3.13923
   D67       -3.12826  -0.00008   0.00327  -0.00356  -0.00034  -3.12860
   D68        0.01793   0.00004   0.00723  -0.02196  -0.01447   0.00346
   D69        0.00013   0.00010   0.00499  -0.00904  -0.00392  -0.00379
   D70        3.12686   0.00018  -0.00536  -0.00754  -0.01285   3.11402
   D71       -3.14141   0.00002  -0.00167  -0.00111  -0.00270   3.13907
   D72       -0.01468   0.00010  -0.01203   0.00039  -0.01163  -0.02631
   D73       -0.00344   0.00005  -0.00686   0.00847   0.00144  -0.00200
   D74        3.13318  -0.00008  -0.01168   0.02844   0.01668  -3.13333
   D75       -3.12974  -0.00004   0.00377   0.00694   0.01070  -3.11903
   D76        0.00688  -0.00017  -0.00105   0.02691   0.02594   0.03282
   D77        0.58331  -0.00005  -0.00304  -0.14554  -0.14833   0.43499
   D78        2.60630   0.00002   0.02884  -0.13085  -0.10234   2.50396
   D79       -1.83663  -0.00024   0.01306  -0.15540  -0.14199  -1.97862
   D80       -2.55255   0.00010   0.00223  -0.16850  -0.16590  -2.71844
   D81       -0.52957   0.00017   0.03411  -0.15381  -0.11991  -0.64948
   D82        1.31070  -0.00009   0.01833  -0.17836  -0.15956   1.15114
   D83       -2.38814   0.00022  -0.03136   0.06850   0.03546  -2.35268
   D84        1.82699   0.00054  -0.05133   0.04992  -0.00070   1.82629
   D85       -0.26288   0.00061  -0.03252   0.05577   0.02370  -0.23918
   D86        0.63067  -0.00038   0.07070   0.08661   0.15598   0.78665
   D87       -1.43738  -0.00006   0.05073   0.06803   0.11982  -1.31756
   D88        2.75593   0.00001   0.06955   0.07388   0.14422   2.90015
   D89        3.10026  -0.00002  -0.00517  -0.00450  -0.00961   3.09065
   D90        1.04965   0.00003  -0.00614  -0.00290  -0.00911   1.04053
   D91       -1.06872   0.00004  -0.00707  -0.00413  -0.01119  -1.07991
   D92       -1.07755   0.00000  -0.00586  -0.00433  -0.01012  -1.08767
   D93       -3.12817   0.00004  -0.00682  -0.00272  -0.00963  -3.13779
   D94        1.03665   0.00005  -0.00776  -0.00396  -0.01171   1.02494
   D95        1.01720  -0.00006  -0.00451  -0.00534  -0.00979   1.00741
   D96       -1.03341  -0.00001  -0.00548  -0.00374  -0.00930  -1.04271
   D97        3.13140   0.00000  -0.00642  -0.00497  -0.01138   3.12002
   D98        0.94077   0.00002  -0.02550  -0.02431  -0.04994   0.89083
   D99       -1.10916   0.00003  -0.02460  -0.02604  -0.05057  -1.15973
   D100       3.06578   0.00005  -0.02638  -0.02991  -0.05643   3.00935
   D101       3.06206   0.00004  -0.02675  -0.02430  -0.05119   3.01087
   D102       1.01213   0.00005  -0.02584  -0.02603  -0.05182   0.96031
   D103      -1.09611   0.00007  -0.02763  -0.02990  -0.05768  -1.15380
   D104      -1.17797   0.00005  -0.02626  -0.02405  -0.05032  -1.22830
   D105       3.05529   0.00006  -0.02536  -0.02578  -0.05096   3.00433
   D106       0.94704   0.00008  -0.02714  -0.02966  -0.05682   0.89023
   D107       1.47285   0.00015  -0.01425   0.08091   0.06686   1.53971
   D108      -1.62533   0.00000  -0.01031   0.08383   0.07360  -1.55173
   D109      -2.69569   0.00020  -0.01523   0.07605   0.06103  -2.63466
   D110       0.48931   0.00004  -0.01129   0.07897   0.06777   0.55708
   D111      -0.64195   0.00012  -0.01430   0.07452   0.06019  -0.58176
   D112       2.54306  -0.00004  -0.01036   0.07744   0.06692   2.60998
   D113      -0.88165   0.00011   0.02542  -0.05832  -0.03257  -0.91421
   D114       1.33260  -0.00013   0.02098  -0.03807  -0.01878   1.31382
   D115      -2.89445  -0.00028   0.01538  -0.06636  -0.05186  -2.94631
   D116       2.31151   0.00030   0.00259  -0.06140  -0.05778   2.25373
   D117      -1.75743   0.00006  -0.00186  -0.04115  -0.04400  -1.80143
   D118       0.29870  -0.00009  -0.00745  -0.06944  -0.07707   0.22163
   D119       3.08228   0.00017  -0.00630  -0.00246  -0.00867   3.07361
   D120      -0.04271   0.00003  -0.00078  -0.00578  -0.00646  -0.04918
   D121      -0.01735   0.00001  -0.00253   0.00032  -0.00231  -0.01965
   D122       3.14084  -0.00013   0.00299  -0.00300  -0.00010   3.14074
         Item               Value     Threshold  Converged?
 Maximum Force            0.001307     0.000450     NO 
 RMS     Force            0.000201     0.000300     YES
 Maximum Displacement     0.698163     0.001800     NO 
 RMS     Displacement     0.153205     0.001200     NO 
 Predicted change in Energy=-3.589524D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062065    3.307725    1.827586
      2          6           0       -4.102723    2.622646    0.436534
      3          6           0       -2.749448    2.173682   -0.036992
      4          6           0       -2.227955    0.928118   -0.341852
      5          7           0       -1.682240    3.065183   -0.235978
      6          6           0       -0.578914    2.374408   -0.634780
      7          7           0       -0.873691    1.058785   -0.710087
      8          6           0        4.112037    2.286961    2.563083
      9          6           0        4.828069    1.209080    1.720840
     10          6           0        3.950373    0.606771    0.653933
     11          6           0        2.576766    0.602988    0.472897
     12          7           0        4.448779   -0.159577   -0.410643
     13          6           0        3.416502   -0.588554   -1.192273
     14          7           0        2.251633   -0.138724   -0.682299
     15          1           0       -3.642597    2.639747    2.588626
     16          1           0       -5.077208    3.577816    2.135831
     17          1           0       -3.468801    4.231677    1.819841
     18          1           0       -4.759756    1.747281    0.477300
     19          1           0       -4.545220    3.307404   -0.300839
     20          1           0       -2.728158   -0.026104   -0.326026
     21          1           0       -1.728696    4.068478   -0.092820
     22          1           0        0.377298    2.826656   -0.845013
     23          1           0        3.783476    3.126437    1.939396
     24          1           0        3.242026    1.877884    3.092280
     25          1           0        4.795050    2.678339    3.323508
     26          1           0        5.188018    0.410313    2.386662
     27          1           0        5.720994    1.644841    1.252090
     28          1           0        1.821948    1.068176    1.084644
     29          1           0        5.430167   -0.361380   -0.572450
     30          1           0        3.541694   -1.175471   -2.088106
     31          8           0        0.355311   -0.397264   -3.436908
     32          1           0        0.270981   -1.225096   -3.948231
     33          1           0        0.432430    0.367419   -4.039390
     34          6           0       -2.877943   -3.551925    2.497945
     35          1           0       -2.732124   -4.616689    2.717782
     36          1           0       -2.267561   -2.974426    3.203929
     37          1           0       -3.929906   -3.315331    2.693062
     38          6           0       -2.513039   -3.231053    1.033981
     39          1           0       -2.715515   -2.172585    0.821442
     40          1           0       -3.145643   -3.823478    0.358414
     41          6           0       -1.005833   -3.533770    0.746128
     42          1           0       -0.780006   -4.551296    1.086103
     43          1           0       -0.374934   -2.844506    1.318238
     44          6           0       -0.671466   -3.401295   -0.724314
     45          8           0       -0.310933   -2.288083   -1.262272
     46          7           0       -0.817807   -4.493644   -1.499244
     47          1           0       -0.664631   -4.447405   -2.501498
     48          1           0       -1.099745   -5.384035   -1.104518
     49         30           0        0.350685   -0.424377   -1.346661
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551132   0.000000
     3  C    2.546697   1.502382   0.000000
     4  C    3.705800   2.644252   1.384314   0.000000
     5  N    3.159223   2.550853   1.404743   2.208180   0.000000
     6  C    4.366540   3.691418   2.260279   2.212894   1.361448
     7  N    4.654379   3.766570   2.283532   1.409504   2.214534
     8  C    8.270360   8.492183   7.338473   7.104970   6.481822
     9  C    9.135108   9.132725   7.838315   7.356706   7.046870
    10  C    8.536497   8.304419   6.915214   6.266306   6.209836
    11  C    7.295537   6.978246   5.576344   4.884145   4.970316
    12  N    9.458664   9.032534   7.576159   6.765101   6.929572
    13  C    8.957092   8.336880   6.854455   5.906217   6.345192
    14  N    7.618420   7.018176   5.547473   4.617441   5.093091
    15  H    1.096052   2.200797   2.812259   3.676763   3.464446
    16  H    1.094751   2.179353   3.480118   4.612814   4.173018
    17  H    1.098048   2.214582   2.863676   4.138371   2.962921
    18  H    2.178309   1.095271   2.118408   2.784251   3.422972
    19  H    2.182574   1.099280   2.140033   3.321507   2.873941
    20  H    4.187095   3.080065   2.218795   1.077494   3.264675
    21  H    3.116298   2.829602   2.152975   3.189536   1.014522
    22  H    5.204052   4.664179   3.294816   3.262661   2.160906
    23  H    7.848431   8.043913   6.891512   6.795146   5.883031
    24  H    7.549414   7.845572   6.765914   6.528094   6.060971
    25  H    9.004577   9.354576   8.274484   8.112999   7.401005
    26  H    9.709356   9.747579   8.484511   7.918937   7.818377
    27  H    9.940051   9.905890   8.584275   8.138804   7.683722
    28  H    6.339491   6.159395   4.835066   4.296070   4.243985
    29  H   10.455859  10.039844   8.580172   7.769351   7.901954
    30  H    9.656544   8.901495   7.416357   6.384617   6.978754
    31  O    7.807371   6.633059   5.273397   4.243732   5.136740
    32  H    8.525363   7.291129   5.997705   4.887430   6.000198
    33  H    7.954074   6.759257   5.422741   4.589533   5.120127
    34  C    6.993306   6.623808   6.262985   5.343942   7.258798
    35  H    8.084401   7.713016   7.327906   6.352986   8.296873
    36  H    6.676825   6.507958   6.102360   5.272948   6.975130
    37  H    6.680673   6.354633   6.243071   5.487641   7.371719
    38  C    6.766455   6.095067   5.514892   4.390091   6.476543
    39  H    5.732305   5.006670   4.430360   3.347435   5.442426
    40  H    7.338416   6.517256   6.023225   4.889805   7.067425
    41  C    7.570744   6.898408   6.019009   4.752444   6.705836
    42  H    8.549030   7.932707   7.096856   5.844620   7.782845
    43  H    7.190571   6.675595   5.714645   4.519101   6.248924
    44  C    7.938470   7.029150   5.989222   4.616573   6.563190
    45  O    7.411564   6.432641   5.230202   3.855657   5.620606
    46  N    9.080439   8.073382   7.093846   5.720453   7.712260
    47  H    9.509236   8.392743   7.366074   6.000358   7.912464
    48  H    9.639464   8.689054   7.808983   6.457382   8.513691
    49  Zn   6.593693   5.683043   4.251584   3.080303   4.188487
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350344   0.000000
     8  C    5.677939   6.089297   0.000000
     9  C    6.011855   6.200166   1.543989   0.000000
    10  C    5.029887   5.033534   2.548338   1.507122   0.000000
    11  C    3.784599   3.675983   3.092200   2.644442   1.385491
    12  N    5.634626   5.468342   3.865487   2.561308   1.403217
    13  C    5.005326   4.620821   4.780695   3.702733   2.263249
    14  N    3.785510   3.347006   4.458425   3.772224   2.286263
    15  H    4.454987   4.587787   7.762697   8.634353   8.095013
    16  H    5.418406   5.666950   9.289299  10.193020   9.618750
    17  H    4.222091   4.816884   7.861515   8.830852   8.339270
    18  H    4.371436   4.121336   9.129646   9.683101   8.786257
    19  H    4.088225   4.324801   9.175590   9.815738   8.965496
    20  H    3.236826   2.182553   7.777242   7.925397   6.779649
    21  H    2.117922   3.189092   6.658962   7.379477   6.692749
    22  H    1.078455   2.169918   5.084748   5.386048   4.465602
    23  H    5.120778   5.743183   1.096202   2.194357   2.833547
    24  H    5.360699   5.662865   1.097411   2.200836   2.839546
    25  H    6.681310   7.143352   1.094500   2.174479   3.483031
    26  H    6.800315   6.837740   2.170407   1.100415   2.138390
    27  H    6.616750   6.905322   2.172502   1.098603   2.137868
    28  H    3.229055   3.238459   2.985921   3.075933   2.220046
    29  H    6.602839   6.463315   4.310771   2.843949   2.152004
    30  H    5.629672   5.136775   5.826430   4.674282   3.295783
    31  O    4.050538   3.326570   7.570861   7.013435   5.537828
    32  H    4.965653   4.124556   8.335794   7.670113   6.170380
    33  H    4.079484   3.642553   7.798512   7.294538   5.870306
    34  C    7.086672   5.963819   9.108054   9.091407   8.204939
    35  H    8.046827   6.885860   9.722492   9.596353   8.729248
    36  H    6.796855   5.790440   8.294103   8.369543   7.615127
    37  H    7.394377   6.328884   9.801806   9.905435   9.035470
    38  C    6.160098   4.912428   8.756612   8.606883   7.526555
    39  H    5.230754   4.022393   8.338844   8.315662   7.224053
    40  H    6.781470   5.489987   9.740223   9.526959   8.370656
    41  C    6.082412   4.819708   7.960830   7.581497   6.458835
    42  H    7.139135   5.891357   8.536703   8.064448   7.012054
    43  H    5.576105   4.427024   6.929249   6.607941   5.573230
    44  C    5.777138   4.464684   8.126815   7.581505   6.271009
    45  O    4.712153   3.438478   7.424758   6.894813   5.496431
    46  N    6.926364   5.608508   9.315711   8.646729   7.306569
    47  H    7.073126   5.794048   9.685980   8.943921   7.536558
    48  H    7.790081   6.458839   9.972870   9.305418   8.030293
    49  Zn   3.033831   2.025856   6.065082   5.667867   4.245397
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206033   0.000000
    13  C    2.213079   1.364024   0.000000
    14  N    1.410789   2.213975   1.348829   0.000000
    15  H    6.877876   9.072056   8.634118   7.291146   0.000000
    16  H    8.378441  10.545002  10.028859   8.687142   1.772880
    17  H    7.178476   9.324497   8.928317   7.621317   1.776366
    18  H    7.425226   9.445722   8.665725   7.352636   2.549948
    19  H    7.657364   9.639712   8.908545   7.630107   3.099919
    20  H    5.401505   7.178677   6.230858   4.993790   4.054399
    21  H    5.555777   7.492574   7.026365   5.821603   3.590883
    22  H    3.394001   5.067862   4.584867   3.511850   5.290025
    23  H    3.158254   4.094289   4.872697   4.458824   7.470269
    24  H    2.988160   4.228235   4.946832   4.392611   6.944937
    25  H    4.165796   4.702930   5.741538   5.518270   8.469678
    26  H    3.243187   2.948926   4.116404   4.282794   9.109936
    27  H    3.402759   2.763898   4.034061   4.354243   9.510678
    28  H    1.077212   3.262438   3.236001   2.182504   5.881586
    29  H    3.188205   1.014903   2.119112   3.188216  10.065497
    30  H    3.263853   2.160724   1.078268   2.171496   9.383056
    31  O    4.606727   5.096200   3.800772   3.354214   7.843070
    32  H    5.310829   5.577084   4.230225   3.971083   8.543044
    33  H    5.001440   5.438436   4.233751   3.851719   8.105548
    34  C    7.149683   8.581886   7.875234   6.933717   6.239369
    35  H    7.776172   9.012117   8.325863   7.513358   7.314472
    36  H    6.612407   8.130051   7.571496   6.600537   5.812767
    37  H    7.913225   9.475977   8.746476   7.726274   5.962919
    38  C    6.396937   7.745180   6.862832   5.933819   6.177307
    39  H    5.986111   7.543033   6.645738   5.574081   5.209698
    40  H    7.235515   8.467047   7.478711   6.617483   6.855223
    41  C    5.479273   6.517368   5.655859   4.917095   6.961295
    42  H    6.181471   6.990539   6.205239   5.638162   7.884358
    43  H    4.616529   5.784987   5.076117   4.268753   6.509112
    44  C    5.293260   6.068281   4.984173   4.380712   7.503158
    45  O    4.439359   5.283055   4.097203   3.394533   7.086107
    46  N    6.433360   6.906962   5.768304   5.390194   8.693411
    47  H    6.697772   6.993147   5.767187   5.511697   9.219835
    48  H    7.200654   7.652617   6.587931   6.238853   9.191653
    49  Zn   3.053147   4.211962   3.074089   2.033858   6.389182
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764755   0.000000
    18  H    2.490454   3.105029   0.000000
    19  H    2.508683   2.551517   1.756562   0.000000
    20  H    4.956512   4.825142   2.813825   3.796660   0.000000
    21  H    4.052181   2.590920   3.860093   2.924947   4.221245
    22  H    6.261095   4.885489   5.413213   4.975784   4.248699
    23  H    8.874348   7.336986   8.776480   8.626620   7.581031
    24  H    8.544836   7.224586   8.419245   8.613826   7.138143
    25  H    9.984044   8.541961  10.013096  10.038539   8.788161
    26  H   10.745737   9.479695  10.217208  10.504843   8.379438
    27  H   11.005388   9.563806  10.509848  10.515268   8.756180
    28  H    7.416309   6.208081   6.644461   6.890177   4.887832
    29  H   11.543699  10.296157  10.458631  10.632126   8.168930
    30  H   10.710782   9.677620   9.167216   9.417467   6.613397
    31  O    8.738932   7.980246   6.788519   6.897441   4.395808
    32  H    9.417372   8.776844   7.329983   7.552670   4.853122
    33  H    8.876718   8.030111   7.018782   6.884569   4.892163
    34  C    7.470013   7.835394   5.975434   7.593642   4.519807
    35  H    8.543301   8.924269   7.044939   8.671254   5.508017
    36  H    7.208802   7.435496   5.995003   7.545365   4.622265
    37  H    7.010155   7.611338   5.588228   7.294017   4.623646
    38  C    7.358651   7.564615   5.490122   6.975883   3.488208
    39  H    6.353921   6.525244   4.434264   5.885373   2.433972
    40  H    7.852980   8.193029   5.801107   7.296774   3.881083
    41  C    8.311559   8.217130   6.484882   7.773356   4.052116
    42  H    9.254746   9.214586   7.475367   8.823810   5.125112
    43  H    8.001628   7.739249   6.404556   7.606490   4.023016
    44  C    8.734928   8.518219   6.683249   7.758347   3.972471
    45  O    8.286932   7.872662   6.253182   7.082586   3.440361
    46  N    9.823682   9.704397   7.641651   8.728468   4.998480
    47  H   10.265467  10.092760   8.001088   8.946449   5.342165
    48  H   10.326414  10.325997   8.170281   9.383939   5.653778
    49  Zn   7.589949   6.803973   5.844616   6.244184   3.267965
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557954   0.000000
    23  H    5.949906   4.409632   0.000000
    24  H    6.296955   4.960757   1.783590   0.000000
    25  H    7.494201   6.075780   1.771959   1.762407   0.000000
    26  H    8.207980   6.278970   3.090327   2.537429   2.485166
    27  H    7.948628   5.860855   2.534067   3.096108   2.493243
    28  H    4.795342   2.983762   2.968945   2.588987   4.055179
    29  H    8.432260   5.980749   4.602807   4.820011   4.982144
    30  H    7.697868   5.251257   5.897936   6.020729   6.760793
    31  O    5.955574   4.136672   7.285151   7.492644   8.652967
    32  H    6.847250   5.104699   8.120198   8.247690   9.411812
    33  H    5.826124   4.031740   7.388340   7.812557   8.864822
    34  C    8.130398   7.903053   9.449180   8.203053   9.918295
    35  H    9.183598   8.818469  10.149627   8.832338  10.499652
    36  H    7.794962   7.552599   8.685310   7.342542   9.047018
    37  H    8.193113   8.294214  10.077730   8.863716  10.604075
    38  C    7.427519   6.969971   8.993529   7.966091   9.673212
    39  H    6.384399   6.110234   8.459689   7.553496   9.284417
    40  H    8.030836   7.621262   9.940499   8.987874  10.682698
    41  C    7.682482   6.700731   8.289736   7.268750   8.881634
    42  H    8.751593   7.713801   8.972238   7.844478   9.399726
    43  H    7.184226   6.116173   7.302764   6.207301   7.826344
    44  C    7.570602   6.316790   8.339853   7.599443   9.123027
    45  O    6.616913   5.177675   7.505458   6.995779   8.471469
    46  N    8.724545   7.446011   9.542625   8.840855  10.305360
    47  H    8.913710   7.532696   9.842270   9.303849  10.701170
    48  H    9.527283   8.346523  10.273237   9.444552  10.925105
    49  Zn   5.107024   3.289616   5.932159   5.776198   7.154699
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759368   0.000000
    28  H    3.668578   3.945015   0.000000
    29  H    3.067652   2.727352   4.220052   0.000000
    30  H    5.024803   4.884713   4.249449   2.554660   0.000000
    31  O    7.610598   7.412655   4.974230   5.827570   3.546535
    32  H    8.184296   8.061174   5.744077   6.225682   3.762990
    33  H    7.994473   7.589498   5.355141   6.126026   3.981901
    34  C    8.987293  10.124240   6.740306   9.414435   8.239607
    35  H    9.386641  10.621215   7.464878   9.775289   8.619706
    36  H    8.228611   9.432089   6.128465   8.963485   8.061595
    37  H    9.854483  10.946212   7.408506  10.344098   9.124876
    38  C    8.625286   9.571897   6.105575   8.597102   7.115661
    39  H    8.460916   9.269999   5.582148   8.460232   6.972257
    40  H    9.564972  10.455545   7.009469   9.295007   7.597228
    41  C    7.524023   8.504364   5.411917   7.295533   5.854439
    42  H    7.869328   8.982352   6.192627   7.672838   6.336314
    43  H    6.533131   7.570927   4.493321   6.590888   5.452414
    44  C    7.651149   8.380525   5.428223   6.818656   4.956302
    45  O    7.129833   7.627191   4.617539   6.094938   4.094220
    46  N    8.672888   9.381192   6.676723   7.547962   5.510197
    47  H    9.041296   9.590677   7.033144   7.587054   5.345055
    48  H    9.235733  10.073787   7.413484   8.255296   6.342114
    49  Zn   6.167187   6.314696   3.209918   5.138532   3.361015
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976662   0.000000
    33  H    0.976561   1.603271   0.000000
    34  C    7.458437   7.542084   8.310028   0.000000
    35  H    8.075643   8.059608   8.973021   1.096957   0.000000
    36  H    7.590911   7.788309   8.421612   1.097491   1.774594
    37  H    8.028370   8.131624   8.827148   1.095753   1.768849
    38  C    6.020518   6.049551   6.882142   1.542499   2.191614
    39  H    5.542136   5.706722   6.323675   2.177068   3.093546
    40  H    6.196781   6.080469   7.050313   2.173246   2.523252
    41  C    5.402608   5.384909   6.339484   2.563978   2.835527
    42  H    6.245202   6.124761   7.206555   2.719077   2.545077
    43  H    5.397560   5.547557   6.298608   2.856082   3.264308
    44  C    4.175720   4.002211   5.139213   3.908220   4.191840
    45  O    2.957722   2.946683   3.913651   4.725046   5.208205
    46  N    4.680927   4.226867   5.625421   4.594400   4.632824
    47  H    4.280060   3.653996   5.172155   5.540312   5.616411
    48  H    5.694306   5.221338   6.636283   4.415467   4.226518
    49  Zn   2.090427   2.723173   2.807920   5.914946   6.602945
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772172   0.000000
    38  C    2.198817   2.183384   0.000000
    39  H    2.553402   2.506707   1.098420   0.000000
    40  H    3.096591   2.514729   1.098884   1.767726   0.000000
    41  C    2.818796   3.519726   1.564022   2.186666   2.193865
    42  H    3.030598   3.745904   2.179257   3.078069   2.579824
    43  H    2.674836   3.840527   2.191281   2.485278   3.091356
    44  C    4.261553   4.722635   2.551856   2.842046   2.733513
    45  O    4.924065   5.458651   3.318319   3.183900   3.608274
    46  N    5.150694   5.352478   3.299269   3.791332   3.052677
    47  H    6.106632   6.239156   4.170819   4.519166   3.837161
    48  H    5.072744   5.168265   3.347522   4.078412   2.959933
    49  Zn   5.836594   6.557472   4.663239   4.142280   5.165799
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096330   0.000000
    43  H    1.095640   1.769492   0.000000
    44  C    1.513787   2.147532   2.137747   0.000000
    45  O    2.463391   3.295000   2.640593   1.287875   0.000000
    46  N    2.449165   2.586266   3.294541   1.347279   2.275429
    47  H    3.390903   3.590959   4.152540   2.062226   2.514648
    48  H    2.618624   2.365271   3.583895   2.063792   3.198754
    49  Zn   3.986004   4.922221   3.672224   3.208449   1.979459
                   46         47         48         49
    46  N    0.000000
    47  H    1.014945   0.000000
    48  H    1.013950   1.737283   0.000000
    49  Zn   4.236459   4.306886   5.173063   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.584841   -4.384232    1.020359
      2          6           0        3.705242   -3.432365   -0.198438
      3          6           0        2.428889   -2.699356   -0.499718
      4          6           0        2.100020   -1.354737   -0.512749
      5          7           0        1.233659   -3.361651   -0.825437
      6          6           0        0.242836   -2.447620   -1.016109
      7          7           0        0.735323   -1.203924   -0.831433
      8          6           0       -4.319743   -2.355515    2.362261
      9          6           0       -4.876396   -1.029980    1.799236
     10          6           0       -3.935943   -0.349847    0.837787
     11          6           0       -2.581666   -0.509178    0.592564
     12          7           0       -4.329630    0.690130   -0.018061
     13          6           0       -3.257978    1.119433   -0.744577
     14          7           0       -2.167222    0.405471   -0.398384
     15          1           0        3.287174   -3.839376    1.923606
     16          1           0        4.551702   -4.859667    1.214324
     17          1           0        2.856298   -5.188103    0.850873
     18          1           0        4.489898   -2.691811   -0.009988
     19          1           0        4.023506   -4.001846   -1.083206
     20          1           0        2.741438   -0.509692   -0.324400
     21          1           0        1.127618   -4.368133   -0.896176
     22          1           0       -0.775287   -2.699479   -1.267226
     23          1           0       -4.135802   -3.081936    1.562176
     24          1           0       -3.387630   -2.200593    2.920361
     25          1           0       -5.040952   -2.795222    3.058283
     26          1           0       -5.096849   -0.347247    2.633615
     27          1           0       -5.834157   -1.220181    1.295804
     28          1           0       -1.896514   -1.199480    1.055636
     29          1           0       -5.270999    1.063483   -0.084841
     30          1           0       -3.307537    1.895416   -1.491609
     31          8           0       -0.304102    0.963245   -3.131226
     32          1           0       -0.102576    1.859389   -3.463162
     33          1           0       -0.509026    0.364078   -3.874648
     34          6           0        3.483833    2.273360    3.158721
     35          1           0        3.507782    3.276548    3.601840
     36          1           0        2.804719    1.654788    3.759270
     37          1           0        4.490171    1.848957    3.247269
     38          6           0        3.047307    2.328476    1.680306
     39          1           0        3.080432    1.321504    1.242772
     40          1           0        3.751226    2.951733    1.111453
     41          6           0        1.599734    2.903275    1.537806
     42          1           0        1.539551    3.847001    2.092513
     43          1           0        0.880703    2.208236    1.985403
     44          6           0        1.222277    3.137283    0.090631
     45          8           0        0.684858    2.229278   -0.647833
     46          7           0        1.521014    4.335958   -0.447044
     47          1           0        1.344349    4.527054   -1.428057
     48          1           0        1.943865    5.070727    0.109199
     49         30           0       -0.257356    0.543927   -1.083819
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2000388      0.1634430      0.1209791
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.9042975546 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12369 LenP2D=   47433.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999975    0.006611   -0.001456   -0.002262 Ang=   0.82 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09007995     A.U. after   13 cycles
            NFock= 13  Conv=0.37D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12369 LenP2D=   47433.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000164362   -0.000567665   -0.000210465
      3        6           0.000557864    0.001672768   -0.000225352
      4        6           0.000233706   -0.000702161   -0.000270730
      5        7          -0.000534706   -0.000438952    0.000679977
      6        6           0.000984603   -0.000169266    0.000338176
      7        7          -0.000679119   -0.000079429   -0.001186314
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000021142   -0.000457305   -0.000025050
     10        6          -0.000634351   -0.001376922    0.002138459
     11        6          -0.000556394    0.001214795   -0.000509702
     12        7           0.000600424    0.000033593   -0.000592836
     13        6           0.000658284    0.000940014    0.000014529
     14        7          -0.000669534   -0.000544670   -0.000492937
     15        1          -0.000170388   -0.000087259    0.000085384
     16        1           0.000001969    0.000067962    0.000112939
     17        1          -0.000102405    0.000073805   -0.000281317
     18        1          -0.000075966    0.000011259    0.000007099
     19        1           0.000031416    0.000004273    0.000223979
     20        1          -0.000272877    0.000056263    0.000098421
     21        1           0.000075262    0.000004726   -0.000027605
     22        1           0.000003268    0.000239097   -0.000315141
     23        1          -0.000040479    0.000410088    0.000112764
     24        1           0.000001808   -0.000305946   -0.000330024
     25        1           0.000262049    0.000254004   -0.000380858
     26        1          -0.000180332    0.000019844   -0.000536688
     27        1           0.000203082    0.000412050   -0.000213147
     28        1           0.000091653    0.000114280    0.000249965
     29        1           0.000039554    0.000199462   -0.000317192
     30        1          -0.000273988   -0.000621807    0.000395275
     31        8           0.002745287   -0.001256242   -0.000138399
     32        1          -0.001692540   -0.000852966    0.000958354
     33        1          -0.000620884    0.001753236    0.001372448
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000000023   -0.000052150    0.000135872
     36        1           0.000046159    0.000117612   -0.000144997
     37        1           0.000030865    0.000050651   -0.000148438
     38        6           0.000121316   -0.000116451    0.000037849
     39        1          -0.000257438    0.000291346   -0.000259298
     40        1           0.000141687    0.000045334    0.000291189
     41        6           0.000711594    0.000262865    0.000050185
     42        1           0.000226707   -0.000190755    0.000109893
     43        1          -0.000184994   -0.000176534    0.000102335
     44        6          -0.002813017   -0.003426466    0.000687972
     45        8           0.001414268    0.002667991   -0.001277307
     46        7           0.000598638    0.001442206    0.000225297
     47        1           0.000128798   -0.000211345   -0.000010004
     48        1           0.000084812   -0.000151056   -0.000060645
     49       30           0.000483705   -0.000384511   -0.001192782
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003426466 RMS     0.000729559

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002718507 RMS     0.000395128
 Search for a local minimum.
 Step number  23 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23
 DE= -1.57D-04 DEPred=-3.59D-04 R= 4.38D-01
 Trust test= 4.38D-01 RLast= 1.10D+00 DXMaxT set to 3.00D+00
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00044   0.00141   0.00224   0.00232   0.00238
     Eigenvalues ---    0.00251   0.00259   0.00562   0.00700   0.00857
     Eigenvalues ---    0.01425   0.01524   0.01589   0.01706   0.01910
     Eigenvalues ---    0.01937   0.01976   0.02072   0.02175   0.02277
     Eigenvalues ---    0.02323   0.02404   0.02509   0.02705   0.03257
     Eigenvalues ---    0.03497   0.03611   0.03685   0.03785   0.03994
     Eigenvalues ---    0.04079   0.04201   0.04434   0.04662   0.04827
     Eigenvalues ---    0.04935   0.05291   0.05333   0.05349   0.05354
     Eigenvalues ---    0.05385   0.05429   0.05487   0.05549   0.05579
     Eigenvalues ---    0.06895   0.07502   0.08027   0.09165   0.09499
     Eigenvalues ---    0.09514   0.10941   0.11908   0.12516   0.12865
     Eigenvalues ---    0.12885   0.13002   0.13288   0.14109   0.14914
     Eigenvalues ---    0.15841   0.15993   0.15994   0.15998   0.15999
     Eigenvalues ---    0.16000   0.16000   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16008   0.16019   0.16025   0.16038
     Eigenvalues ---    0.16059   0.16118   0.16175   0.17175   0.17498
     Eigenvalues ---    0.20623   0.22067   0.22225   0.22408   0.22868
     Eigenvalues ---    0.23090   0.23732   0.23841   0.24500   0.25016
     Eigenvalues ---    0.25358   0.25833   0.27268   0.27500   0.27771
     Eigenvalues ---    0.28400   0.30405   0.32074   0.32322   0.33464
     Eigenvalues ---    0.33593   0.33859   0.33869   0.33908   0.33948
     Eigenvalues ---    0.33965   0.33970   0.34020   0.34078   0.34087
     Eigenvalues ---    0.34159   0.34175   0.34177   0.34185   0.34213
     Eigenvalues ---    0.34230   0.36184   0.36278   0.36342   0.36433
     Eigenvalues ---    0.39512   0.40256   0.42734   0.42999   0.44957
     Eigenvalues ---    0.45098   0.45134   0.45172   0.45598   0.45694
     Eigenvalues ---    0.50266   0.50965   0.51385   0.51831   0.53486
     Eigenvalues ---    0.53671   0.56590   0.714891000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    23   22   21   20   19
 RFO step:  Lambda=-9.79509295D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.02328   -1.74931    1.47100   -0.16763    0.42265
 Iteration  1 RMS(Cart)=  0.10861138 RMS(Int)=  0.01226193
 Iteration  2 RMS(Cart)=  0.04350504 RMS(Int)=  0.00137465
 Iteration  3 RMS(Cart)=  0.00152546 RMS(Int)=  0.00100435
 New curvilinear step failed, DQL= 8.25D-05 SP=-1.86D-03.
 ITry= 1 IFail=1 DXMaxC= 5.76D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10957795 RMS(Int)=  0.01286084
 Iteration  2 RMS(Cart)=  0.04553668 RMS(Int)=  0.00143913
 Iteration  3 RMS(Cart)=  0.00168518 RMS(Int)=  0.00099300
 Iteration  4 RMS(Cart)=  0.00000166 RMS(Int)=  0.00099300
 New curvilinear step failed, DQL= 6.82D-05 SP=-3.94D-05.
 ITry= 2 IFail=1 DXMaxC= 5.84D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11066229 RMS(Int)=  0.01346790
 Iteration  2 RMS(Cart)=  0.04757218 RMS(Int)=  0.00151187
 Iteration  3 RMS(Cart)=  0.00185404 RMS(Int)=  0.00098138
 Iteration  4 RMS(Cart)=  0.00000514 RMS(Int)=  0.00098138
 New curvilinear step failed, DQL= 4.12D-05 SP=-2.88D-04.
 ITry= 3 IFail=1 DXMaxC= 5.92D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11186099 RMS(Int)=  0.01408221
 Iteration  2 RMS(Cart)=  0.04961073 RMS(Int)=  0.00159284
 Iteration  3 RMS(Cart)=  0.00203209 RMS(Int)=  0.00096949
 Iteration  4 RMS(Cart)=  0.00000972 RMS(Int)=  0.00096948
 New curvilinear step failed, DQL= 9.10D-06 SP=-2.41D-03.
 ITry= 4 IFail=1 DXMaxC= 6.00D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11317040 RMS(Int)=  0.01470299
 Iteration  2 RMS(Cart)=  0.05165162 RMS(Int)=  0.00168192
 Iteration  3 RMS(Cart)=  0.00221934 RMS(Int)=  0.00095735
 Iteration  4 RMS(Cart)=  0.00001156 RMS(Int)=  0.00095732
 New curvilinear step failed, DQL= 5.16D-08 SP=-4.85D-01.
 ITry= 5 IFail=1 DXMaxC= 6.08D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11458673 RMS(Int)=  0.01532962
 Iteration  2 RMS(Cart)=  0.05369429 RMS(Int)=  0.00177895
 Iteration  3 RMS(Cart)=  0.00241578 RMS(Int)=  0.00094494
 Iteration  4 RMS(Cart)=  0.00001232 RMS(Int)=  0.00094490
 New curvilinear step failed, DQL= 5.35D-08 SP=-4.88D-01.
 ITry= 6 IFail=1 DXMaxC= 6.16D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11610608 RMS(Int)=  0.01596154
 Iteration  2 RMS(Cart)=  0.05573824 RMS(Int)=  0.00188373
 Iteration  3 RMS(Cart)=  0.00262144 RMS(Int)=  0.00093227
 Iteration  4 RMS(Cart)=  0.00001324 RMS(Int)=  0.00093222
 New curvilinear step failed, DQL= 5.54D-08 SP=-4.79D-01.
 ITry= 7 IFail=1 DXMaxC= 6.24D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11772444 RMS(Int)=  0.01659829
 Iteration  2 RMS(Cart)=  0.05778307 RMS(Int)=  0.00199607
 Iteration  3 RMS(Cart)=  0.00283632 RMS(Int)=  0.00091936
 Iteration  4 RMS(Cart)=  0.00001434 RMS(Int)=  0.00091929
 New curvilinear step failed, DQL= 5.53D-08 SP=-4.57D-01.
 ITry= 8 IFail=1 DXMaxC= 6.32D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11943780 RMS(Int)=  0.01723948
 Iteration  2 RMS(Cart)=  0.05982838 RMS(Int)=  0.00211575
 Iteration  3 RMS(Cart)=  0.00306041 RMS(Int)=  0.00090619
 Iteration  4 RMS(Cart)=  0.00001562 RMS(Int)=  0.00090610
 New curvilinear step failed, DQL= 6.09D-08 SP=-4.28D-01.
 ITry= 9 IFail=1 DXMaxC= 6.40D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12124213 RMS(Int)=  0.01788478
 Iteration  2 RMS(Cart)=  0.06187387 RMS(Int)=  0.00224259
 Iteration  3 RMS(Cart)=  0.00329372 RMS(Int)=  0.00089278
 Iteration  4 RMS(Cart)=  0.00001709 RMS(Int)=  0.00089266
 New curvilinear step failed, DQL= 7.14D-08 SP=-4.53D-01.
 ITry=10 IFail=1 DXMaxC= 6.48D-01 DCOld= 1.00D+10 DXMaxT= 3.00D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02583884 RMS(Int)=  0.04389487 XScale=  5.00476432
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02585029 RMS(Int)=  0.03297634 XScale=  2.50414470
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02590581 RMS(Int)=  0.02211724 XScale=  1.67024760
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02607396 RMS(Int)=  0.01136897 XScale=  1.25241987
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02667038 RMS(Int)=  0.00211927 XScale=  0.99941612
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00333018 RMS(Int)=  0.00099441 XScale=  0.99680885
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00066604 RMS(Int)=  0.00179462 XScale=  0.99898860
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00013321 RMS(Int)=  0.00205289 XScale=  0.99933440
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00013323 RMS(Int)=  0.00198710 XScale=  0.99925644
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00013326 RMS(Int)=  0.00192195 XScale=  0.99918250
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00013329 RMS(Int)=  0.00185753 XScale=  0.99911284
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00013333 RMS(Int)=  0.00179390 XScale=  0.99904779
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00013337 RMS(Int)=  0.00173118 XScale=  0.99898766
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00010669 RMS(Int)=  0.00174364 XScale=  0.99899984
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00002134 RMS(Int)=  0.00178380 XScale=  0.99903830
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00002134 RMS(Int)=  0.00177372 XScale=  0.99902893
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00002134 RMS(Int)=  0.00176366 XScale=  0.99901970
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00002134 RMS(Int)=  0.00175363 XScale=  0.99901059
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00002134 RMS(Int)=  0.00174362 XScale=  0.99900162
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00002134 RMS(Int)=  0.00173364 XScale=  0.99899278
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00002049 RMS(Int)=  0.00173404 XScale=  0.99899314
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00000410 RMS(Int)=  0.00174170 XScale=  0.99899993
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000082 RMS(Int)=  0.00174324 XScale=  0.99900128
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00000082 RMS(Int)=  0.00174285 XScale=  0.99900095
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00000082 RMS(Int)=  0.00174247 XScale=  0.99900061
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00000082 RMS(Int)=  0.00174209 XScale=  0.99900027
 RedQX1 iteration     8 Try  5 RMS(Cart)=  0.00000082 RMS(Int)=  0.00174170 XScale=  0.99899993
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000082 RMS(Int)=  0.00174170 XScale=  0.99899993
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000016 RMS(Int)=  0.00174201 XScale=  0.99900020
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000016 RMS(Int)=  0.00174193 XScale=  0.99900013
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00000016 RMS(Int)=  0.00174186 XScale=  0.99900007
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00000016 RMS(Int)=  0.00174178 XScale=  0.99900000
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000016 RMS(Int)=  0.00174178 XScale=  0.99900000
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.00174184 XScale=  0.99900005
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00006510 RMS(Int)=  0.00009141 XScale=  5.04121993
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00006509 RMS(Int)=  0.00006936 XScale=  2.52142794
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00006510 RMS(Int)=  0.00004773 XScale=  1.68150980
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00006517 RMS(Int)=  0.00002750 XScale=  1.26154854
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00006544 RMS(Int)=  0.00001565 XScale=  1.00951992
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000362 RMS(Int)=  0.00001563 XScale=  1.00957792
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00017   0.00001   0.00000   0.00003  -7.67616
    Y1        6.25069  -0.00013  -0.00001   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00047   0.00000   0.00000   0.00000   3.45364
    X8        7.77062   0.00031   0.00000   0.00000  -0.00005   7.77058
    Y8        4.32173   0.00021   0.00000   0.00000  -0.00001   4.32172
    Z8        4.84352  -0.00023   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00010   0.00000   0.00000   0.00002  -5.43851
   Y34       -6.71217   0.00011   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00002   0.00000   0.00000   0.00000   4.72043
    R1        2.93122   0.00042  -0.00058   0.00024  -0.00014   2.93108
    R2        2.07124   0.00005   0.00008   0.00013   0.00057   2.07180
    R3        2.06878   0.00005  -0.00006   0.00003   0.00018   2.06896
    R4        2.07501   0.00001   0.00056  -0.00008   0.00058   2.07559
    R5        2.83909   0.00060   0.00186   0.00097   0.00399   2.84308
    R6        2.06976   0.00004   0.00009   0.00016   0.00034   2.07010
    R7        2.07734  -0.00016   0.00005  -0.00021   0.00009   2.07742
    R8        2.61597   0.00073   0.00266  -0.00053   0.00329   2.61926
    R9        2.65458  -0.00038  -0.00282   0.00075   0.00186   2.65644
   R10        2.66358   0.00013  -0.00025   0.00041   0.00098   2.66455
   R11        2.03617   0.00008   0.00047  -0.00006   0.00315   2.03932
   R12        2.57276   0.00063   0.00016   0.00087   0.00238   2.57514
   R13        1.91717   0.00000  -0.00023  -0.00002   0.00181   1.91898
   R14        2.55178   0.00037   0.00139  -0.00028   0.00438   2.55616
   R15        2.03799   0.00016  -0.00006   0.00021   0.00170   2.03968
   R16        3.82831   0.00017   0.00858  -0.00039   0.00875   3.83706
   R17        2.91772  -0.00006   0.00608  -0.00062   0.01241   2.93012
   R18        2.07152   0.00026   0.00013   0.00047   0.00780   2.07932
   R19        2.07381  -0.00005  -0.00048   0.00002   0.00661   2.08042
   R20        2.06831  -0.00001   0.00040   0.00002   0.00078   2.06909
   R21        2.84805  -0.00079  -0.00098  -0.00050  -0.00007   2.84797
   R22        2.07948  -0.00040  -0.00263  -0.00064   0.00408   2.08356
   R23        2.07606   0.00042  -0.00061   0.00073   0.00721   2.08327
   R24        2.61820   0.00017   0.00005   0.00071   0.00418   2.62238
   R25        2.65170   0.00049  -0.00035  -0.00004   0.00554   2.65724
   R26        2.66600   0.00031  -0.00122   0.00063   0.00438   2.67038
   R27        2.03563   0.00013   0.00094   0.00004   0.00553   2.04116
   R28        2.57763  -0.00037   0.00033  -0.00032  -0.00090   2.57674
   R29        1.91789   0.00005   0.00010  -0.00010   0.00264   1.92053
   R30        2.54892   0.00013   0.00062  -0.00012   0.00519   2.55410
   R31        2.03763  -0.00002  -0.00005  -0.00005   0.00311   2.04075
   R32        3.84343  -0.00081  -0.00607   0.00213  -0.00219   3.84124
   R33        1.84562   0.00037  -0.00013   0.00060   0.00107   1.84669
   R34        1.84543   0.00048   0.00054   0.00047   0.00513   1.85057
   R35        3.95034  -0.00220  -0.02304  -0.00053  -0.02312   3.92722
   R36        2.07295   0.00008  -0.00009   0.00014   0.00321   2.07616
   R37        2.07396  -0.00001   0.00027  -0.00002   0.00302   2.07698
   R38        2.07067  -0.00005  -0.00004  -0.00010   0.00033   2.07100
   R39        2.91490  -0.00012  -0.00043  -0.00011   0.00236   2.91726
   R40        2.07571   0.00038   0.00099   0.00007   0.00390   2.07961
   R41        2.07659  -0.00029  -0.00073   0.00000   0.00156   2.07815
   R42        2.95557   0.00005  -0.00216   0.00080  -0.00056   2.95501
   R43        2.07176   0.00026   0.00026   0.00025   0.00080   2.07256
   R44        2.07046  -0.00016   0.00051  -0.00025   0.00061   2.07107
   R45        2.86064   0.00002  -0.00146   0.00021  -0.00094   2.85971
   R46        2.43373   0.00272   0.00459   0.00030   0.00539   2.43913
   R47        2.54599  -0.00105  -0.00305  -0.00051  -0.00225   2.54374
   R48        3.74064  -0.00048  -0.01015  -0.00121  -0.01111   3.72953
   R49        1.91797   0.00002   0.00020   0.00013   0.00069   1.91866
   R50        1.91609   0.00009   0.00020   0.00008   0.00052   1.91661
    A1        1.94287   0.00009   0.00279   0.00014   0.00293   1.94580
    A2        1.91470   0.00019   0.00003   0.00008   0.00023   1.91493
    A3        1.96002  -0.00038  -0.00114  -0.00139  -0.00255   1.95748
    A4        1.88571  -0.00014  -0.00126  -0.00025  -0.00153   1.88418
    A5        1.88698   0.00023   0.00364   0.00071   0.00444   1.89142
    A6        1.87066   0.00001  -0.00437   0.00077  -0.00374   1.86692
    A7        1.97255   0.00067   0.00412   0.00049   0.00689   1.97943
    A8        1.91275  -0.00017   0.00176  -0.00066   0.00031   1.91306
    A9        1.91451  -0.00034  -0.00358  -0.00036  -0.00448   1.91003
   A10        1.88940  -0.00016  -0.00032   0.00116   0.00015   1.88955
   A11        1.91486  -0.00013  -0.00164  -0.00046  -0.00283   1.91203
   A12        1.85599   0.00010  -0.00058  -0.00020  -0.00041   1.85558
   A13        2.31532  -0.00089  -0.00260  -0.00088  -0.00576   2.30956
   A14        2.14042   0.00094   0.00222   0.00145   0.00540   2.14581
   A15        1.82723  -0.00005   0.00043  -0.00068   0.00050   1.82773
   A16        1.91354   0.00005  -0.00061   0.00053  -0.00076   1.91278
   A17        2.23790  -0.00031  -0.00153  -0.00047  -0.00158   2.23632
   A18        2.13172   0.00026   0.00215  -0.00006   0.00234   2.13407
   A19        1.91258   0.00017   0.00048   0.00059   0.00053   1.91311
   A20        2.18076  -0.00001  -0.00049  -0.00052   0.00001   2.18077
   A21        2.18978  -0.00016  -0.00003  -0.00002  -0.00052   2.18926
   A22        1.91109  -0.00011   0.00008  -0.00074  -0.00140   1.90969
   A23        2.16866  -0.00010  -0.00047   0.00067  -0.00025   2.16841
   A24        2.20340   0.00020   0.00041   0.00002   0.00166   2.20506
   A25        1.86032  -0.00006  -0.00041   0.00030   0.00115   1.86146
   A26        2.20795   0.00040   0.02686  -0.00906   0.01585   2.22379
   A27        2.21290  -0.00032  -0.02724   0.00855  -0.01503   2.19787
   A28        1.94256   0.00050   0.00145   0.00056   0.00309   1.94565
   A29        1.95032  -0.00056  -0.00401  -0.00158  -0.00414   1.94618
   A30        1.91689  -0.00021  -0.00043   0.00036  -0.00245   1.91445
   A31        1.89886   0.00005  -0.00152   0.00016  -0.00113   1.89773
   A32        1.88440  -0.00026   0.00003  -0.00261  -0.00262   1.88178
   A33        1.86815   0.00049   0.00469   0.00317   0.00745   1.87560
   A34        1.97696  -0.00022  -0.00359  -0.00058  -0.00388   1.97308
   A35        1.90538   0.00032  -0.00004   0.00243   0.00311   1.90849
   A36        1.91004  -0.00006   0.00148  -0.00213   0.00003   1.91007
   A37        1.90576  -0.00018   0.00024  -0.00081  -0.00174   1.90401
   A38        1.90689   0.00011   0.00200   0.00047   0.00107   1.90796
   A39        1.85482   0.00004   0.00013   0.00072   0.00176   1.85658
   A40        2.30630   0.00037  -0.00322   0.00045  -0.00016   2.30614
   A41        2.15134  -0.00069   0.00270  -0.00030  -0.00148   2.14986
   A42        1.82505   0.00033   0.00059   0.00033   0.00213   1.82718
   A43        1.91443  -0.00041  -0.00053  -0.00026  -0.00364   1.91079
   A44        2.23867  -0.00006  -0.00145  -0.00068  -0.00139   2.23728
   A45        2.13006   0.00047   0.00197   0.00095   0.00503   2.13509
   A46        1.91526  -0.00029  -0.00017  -0.00052  -0.00036   1.91491
   A47        2.18097   0.00028   0.00002   0.00054   0.00211   2.18308
   A48        2.18695   0.00001   0.00015  -0.00002  -0.00176   2.18520
   A49        1.90926   0.00026  -0.00072   0.00097  -0.00015   1.90911
   A50        2.16445   0.00009   0.00275  -0.00039   0.00156   2.16601
   A51        2.20920  -0.00035  -0.00192  -0.00053  -0.00117   2.20803
   A52        1.86073   0.00012   0.00085  -0.00052   0.00205   1.86279
   A53        2.16122  -0.00020  -0.00513   0.00363   0.00301   2.16423
   A54        2.26119   0.00008   0.00404  -0.00314  -0.00504   2.25615
   A55        1.92574   0.00213   0.00866   0.00197   0.01467   1.94041
   A56        2.10867  -0.00036   0.02075  -0.00570   0.02003   2.12870
   A57        2.24878  -0.00178  -0.04980   0.00374  -0.04213   2.20664
   A58        1.88379   0.00004   0.00042   0.00001   0.00042   1.88421
   A59        1.87708   0.00002  -0.00021  -0.00025   0.00018   1.87725
   A60        1.93978   0.00028   0.00234   0.00069   0.00309   1.94288
   A61        1.88155   0.00017   0.00080  -0.00047  -0.00028   1.88127
   A62        1.94926  -0.00028  -0.00198   0.00035  -0.00070   1.94856
   A63        1.92965  -0.00022  -0.00131  -0.00038  -0.00271   1.92694
   A64        1.91824  -0.00013   0.00082  -0.00156  -0.00078   1.91745
   A65        1.91255  -0.00003   0.00021   0.00053   0.00134   1.91389
   A66        1.94162   0.00021  -0.00013   0.00133   0.00113   1.94275
   A67        1.86966  -0.00001  -0.00045  -0.00085  -0.00109   1.86857
   A68        1.90555   0.00006   0.00182  -0.00066   0.00131   1.90686
   A69        1.91482  -0.00010  -0.00229   0.00112  -0.00200   1.91282
   A70        1.89765   0.00021   0.00320   0.00045   0.00408   1.90173
   A71        1.91457   0.00005  -0.00278   0.00078  -0.00176   1.91281
   A72        1.95486  -0.00049  -0.00074  -0.00056  -0.00232   1.95255
   A73        1.87899  -0.00014  -0.00061  -0.00060  -0.00142   1.87758
   A74        1.91447   0.00025   0.00366   0.00070   0.00447   1.91893
   A75        1.90178   0.00013  -0.00278  -0.00078  -0.00303   1.89875
   A76        2.14507  -0.00065  -0.00621   0.00013  -0.00575   2.13932
   A77        2.05304   0.00117   0.00788   0.00031   0.00804   2.06108
   A78        2.08400  -0.00052  -0.00137  -0.00043  -0.00193   2.08207
   A79        2.11141   0.00015  -0.00036   0.00009   0.00005   2.11146
   A80        2.11562   0.00004   0.00121  -0.00024   0.00119   2.11681
   A81        2.05601  -0.00019  -0.00080   0.00013  -0.00118   2.05483
   A82        1.93843  -0.00039  -0.02470  -0.00169  -0.02288   1.91556
   A83        1.88183  -0.00001  -0.03412   0.00486  -0.02971   1.85212
   A84        2.06451   0.00025   0.01869   0.00422   0.01996   2.08447
   A85        1.89941   0.00004   0.01476  -0.00443   0.00946   1.90888
   A86        2.01607   0.00029   0.00718  -0.00163   0.00578   2.02186
   A87        1.62641  -0.00017   0.02040  -0.00149   0.01993   1.64633
   A88        2.83976  -0.00014  -0.02040  -0.00279  -0.02214   2.81762
   A89        3.45063  -0.00001  -0.00784  -0.00005  -0.00721   3.44343
    D1       -1.01805  -0.00006   0.00805  -0.00817  -0.00006  -1.01811
    D2        1.09082   0.00006   0.01171  -0.00683   0.00498   1.09580
    D3        3.12233  -0.00011   0.00996  -0.00766   0.00210   3.12442
    D4       -3.10429  -0.00007   0.00783  -0.00800  -0.00017  -3.10446
    D5       -0.99542   0.00005   0.01149  -0.00666   0.00488  -0.99055
    D6        1.03608  -0.00012   0.00973  -0.00749   0.00199   1.03807
    D7        1.10057   0.00004   0.01399  -0.00814   0.00598   1.10655
    D8       -3.07375   0.00016   0.01765  -0.00680   0.01103  -3.06272
    D9       -1.04224  -0.00001   0.01590  -0.00762   0.00814  -1.03410
   D10        2.06331   0.00004   0.13901  -0.01811   0.12087   2.18419
   D11       -1.05235   0.00007   0.12264  -0.01142   0.11077  -0.94159
   D12       -0.05877  -0.00006   0.13428  -0.01841   0.11588   0.05711
   D13        3.10875  -0.00004   0.11791  -0.01172   0.10577  -3.06866
   D14       -2.07725  -0.00003   0.13602  -0.01857   0.11780  -1.95945
   D15        1.09027   0.00000   0.11965  -0.01188   0.10770   1.19796
   D16       -3.11338  -0.00001  -0.01492   0.00403  -0.01170  -3.12508
   D17        0.03519  -0.00011  -0.01544   0.00313  -0.01178   0.02340
   D18        0.00564  -0.00001  -0.00069  -0.00176  -0.00285   0.00279
   D19       -3.12897  -0.00012  -0.00121  -0.00267  -0.00294  -3.13191
   D20        3.11738   0.00007   0.00992   0.00080   0.01121   3.12859
   D21       -0.01306  -0.00004   0.01267  -0.00430   0.00874  -0.00432
   D22       -0.00450   0.00010  -0.00256   0.00590   0.00359  -0.00091
   D23       -3.13494   0.00000   0.00020   0.00079   0.00113  -3.13382
   D24       -0.00480  -0.00008   0.00367  -0.00295   0.00113  -0.00368
   D25       -3.08164  -0.00035  -0.05618  -0.00012  -0.05260  -3.13424
   D26        3.13032   0.00002   0.00413  -0.00212   0.00119   3.13150
   D27        0.05348  -0.00025  -0.05572   0.00071  -0.05253   0.00094
   D28        0.00166  -0.00016   0.00500  -0.00805  -0.00304  -0.00138
   D29       -3.13136  -0.00010  -0.00248  -0.00231  -0.00443  -3.13578
   D30        3.13203  -0.00005   0.00223  -0.00291  -0.00056   3.13147
   D31       -0.00099   0.00001  -0.00526   0.00283  -0.00194  -0.00293
   D32        0.00187   0.00015  -0.00525   0.00669   0.00118   0.00305
   D33        3.07847   0.00045   0.05103   0.00299   0.05535   3.13382
   D34        3.13468   0.00008   0.00242   0.00080   0.00259   3.13727
   D35       -0.07190   0.00038   0.05871  -0.00289   0.05676  -0.01514
   D36       -2.52483  -0.00015  -0.06393   0.00789  -0.05823  -2.58307
   D37        1.67881   0.00004  -0.05066   0.01127  -0.03947   1.63934
   D38       -0.13364   0.00013  -0.06128   0.00805  -0.05384  -0.18748
   D39        0.69427  -0.00049  -0.13340   0.01177  -0.12270   0.57158
   D40       -1.38527  -0.00030  -0.12013   0.01515  -0.10393  -1.48920
   D41        3.08547  -0.00020  -0.13076   0.01193  -0.11831   2.96717
   D42       -1.06486  -0.00006   0.00778  -0.00437   0.00249  -1.06237
   D43        3.09084   0.00009   0.00991  -0.00469   0.00511   3.09595
   D44        1.06746  -0.00011   0.00895  -0.00573   0.00123   1.06869
   D45        1.06199  -0.00003   0.00405  -0.00489   0.00031   1.06229
   D46       -1.06549   0.00011   0.00618  -0.00521   0.00292  -1.06257
   D47       -3.08887  -0.00009   0.00522  -0.00625  -0.00096  -3.08983
   D48        3.13248   0.00009   0.00709  -0.00170   0.00540   3.13788
   D49        1.00500   0.00024   0.00922  -0.00202   0.00802   1.01301
   D50       -1.01839   0.00004   0.00827  -0.00306   0.00414  -1.01425
   D51       -0.29532   0.00029  -0.30500   0.05075  -0.25506  -0.55038
   D52        2.88578  -0.00018  -0.33192   0.03162  -0.30132   2.58447
   D53        1.83195   0.00042  -0.30730   0.05288  -0.25495   1.57700
   D54       -1.27013  -0.00005  -0.33422   0.03376  -0.30121  -1.57134
   D55       -2.42940   0.00043  -0.30589   0.05355  -0.25322  -2.68262
   D56        0.75170  -0.00004  -0.33281   0.03443  -0.29948   0.45222
   D57       -3.11661  -0.00016  -0.01823  -0.01617  -0.03458   3.13199
   D58        0.01869  -0.00020  -0.01950  -0.01565  -0.03531  -0.01662
   D59       -0.00915   0.00023   0.00498   0.00034   0.00539  -0.00377
   D60        3.12615   0.00019   0.00371   0.00086   0.00465   3.13081
   D61        3.11928   0.00007   0.01597   0.01340   0.02950  -3.13441
   D62       -0.02357   0.00015   0.01513   0.01327   0.02846   0.00488
   D63        0.00795  -0.00030  -0.00471  -0.00126  -0.00594   0.00201
   D64       -3.13490  -0.00022  -0.00555  -0.00139  -0.00698   3.14130
   D65        0.00716  -0.00009  -0.00352   0.00068  -0.00296   0.00421
   D66        3.13923   0.00006   0.01575  -0.00251   0.01323  -3.13073
   D67       -3.12860  -0.00005  -0.00232   0.00021  -0.00225  -3.13085
   D68        0.00346   0.00010   0.01695  -0.00298   0.01394   0.01740
   D69       -0.00379   0.00026   0.00270   0.00176   0.00436   0.00057
   D70        3.11402   0.00037   0.01506   0.00422   0.01928   3.13329
   D71        3.13907   0.00018   0.00354   0.00189   0.00540  -3.13872
   D72       -0.02631   0.00029   0.01590   0.00435   0.02032  -0.00600
   D73       -0.00200  -0.00011   0.00047  -0.00148  -0.00088  -0.00288
   D74       -3.13333  -0.00027  -0.02045   0.00191  -0.01828   3.13158
   D75       -3.11903  -0.00022  -0.01226  -0.00402  -0.01630  -3.13533
   D76        0.03282  -0.00038  -0.03318  -0.00064  -0.03370  -0.00087
   D77        0.43499  -0.00003   0.15010  -0.02419   0.12558   0.56057
   D78        2.50396  -0.00025   0.10351  -0.02201   0.08182   2.58578
   D79       -1.97862  -0.00029   0.14149  -0.02707   0.11417  -1.86445
   D80       -2.71844   0.00016   0.17413  -0.02813   0.14566  -2.57279
   D81       -0.64948  -0.00006   0.12754  -0.02594   0.10190  -0.54757
   D82        1.15114  -0.00011   0.16552  -0.03101   0.13425   1.28539
   D83       -2.35268   0.00063  -0.01198   0.01621   0.00598  -2.34669
   D84        1.82629   0.00108   0.02845   0.01794   0.04500   1.87129
   D85       -0.23918   0.00082   0.00634   0.02142   0.02758  -0.21160
   D86        0.78665  -0.00060  -0.16134   0.02433  -0.13430   0.65235
   D87       -1.31756  -0.00014  -0.12091   0.02606  -0.09529  -1.41285
   D88        2.90015  -0.00040  -0.14302   0.02954  -0.11271   2.78744
   D89        3.09065  -0.00005   0.01207  -0.00712   0.00494   3.09559
   D90        1.04053   0.00005   0.01200  -0.00549   0.00594   1.04647
   D91       -1.07991   0.00006   0.01483  -0.00813   0.00680  -1.07311
   D92       -1.08767   0.00000   0.01286  -0.00639   0.00713  -1.08054
   D93       -3.13779   0.00010   0.01280  -0.00475   0.00813  -3.12967
   D94        1.02494   0.00011   0.01562  -0.00739   0.00899   1.03394
   D95        1.00741  -0.00012   0.01168  -0.00700   0.00449   1.01190
   D96       -1.04271  -0.00002   0.01161  -0.00537   0.00549  -1.03722
   D97        3.12002   0.00000   0.01444  -0.00801   0.00636   3.12638
   D98        0.89083   0.00009   0.05514   0.01587   0.07126   0.96209
   D99       -1.15973   0.00011   0.05562   0.01589   0.07161  -1.08812
   D100       3.00935   0.00023   0.06148   0.01670   0.07816   3.08751
   D101       3.01087   0.00010   0.05731   0.01434   0.07189   3.08276
   D102       0.96031   0.00012   0.05779   0.01436   0.07224   1.03254
   D103      -1.15380   0.00024   0.06364   0.01517   0.07879  -1.07501
   D104      -1.22830   0.00007   0.05651   0.01357   0.07018  -1.15811
   D105       3.00433   0.00009   0.05698   0.01359   0.07053   3.07486
   D106       0.89023   0.00021   0.06284   0.01440   0.07708   0.96731
   D107       1.53971   0.00014  -0.04958   0.02474  -0.02481   1.51490
   D108      -1.55173  -0.00016  -0.05845   0.02448  -0.03388  -1.58562
   D109      -2.63466   0.00026  -0.04348   0.02542  -0.01812  -2.65278
   D110       0.55708  -0.00005  -0.05236   0.02516  -0.02719   0.52989
   D111      -0.58176   0.00031  -0.04374   0.02465  -0.01904  -0.60080
   D112       2.60998   0.00000  -0.05262   0.02439  -0.02811   2.58187
   D113      -0.91421  -0.00002   0.04770  -0.01433   0.03221  -0.88200
   D114       1.31382  -0.00021   0.02877  -0.01501   0.01600   1.32982
   D115      -2.94631  -0.00011   0.06189  -0.02217   0.04021  -2.90609
   D116       2.25373   0.00036   0.08159  -0.01489   0.06525   2.31898
   D117      -1.80143   0.00017   0.06266  -0.01556   0.04904  -1.75239
   D118       0.22163   0.00027   0.09577  -0.02272   0.07325   0.29488
   D119       3.07361   0.00029   0.01263  -0.00044   0.01220   3.08581
   D120      -0.04918   0.00005   0.00747   0.00032   0.00785  -0.04133
   D121      -0.01965   0.00000   0.00416  -0.00070   0.00355  -0.01610
   D122       3.14074  -0.00023  -0.00099   0.00005  -0.00080   3.13995
         Item               Value     Threshold  Converged?
 Maximum Force            0.002718     0.000450     NO 
 RMS     Force            0.000400     0.000300     NO 
 Maximum Displacement     0.576034     0.001800     NO 
 RMS     Displacement     0.130144     0.001200     NO 
 Predicted change in Energy=-1.160093D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062049    3.307728    1.827587
      2          6           0       -4.083784    2.585709    0.454998
      3          6           0       -2.728014    2.111108    0.007628
      4          6           0       -2.254630    0.866080   -0.375724
      5          7           0       -1.611312    2.960421   -0.080184
      6          6           0       -0.526462    2.248144   -0.495790
      7          7           0       -0.882015    0.956879   -0.685308
      8          6           0        4.112011    2.286956    2.563081
      9          6           0        4.760087    1.066941    1.858963
     10          6           0        3.900700    0.493888    0.761527
     11          6           0        2.524471    0.418542    0.600155
     12          7           0        4.428723   -0.110319   -0.393193
     13          6           0        3.411821   -0.522331   -1.202776
     14          7           0        2.227963   -0.213334   -0.628537
     15          1           0       -3.660414    2.660024    2.615722
     16          1           0       -5.080394    3.592702    2.111222
     17          1           0       -3.466702    4.230349    1.800899
     18          1           0       -4.751356    1.718681    0.506187
     19          1           0       -4.507668    3.257434   -0.305016
     20          1           0       -2.802301   -0.060704   -0.451330
     21          1           0       -1.615345    3.951441    0.141310
     22          1           0        0.457570    2.668124   -0.638284
     23          1           0        3.935176    3.112373    1.857293
     24          1           0        3.156410    2.017739    3.038845
     25          1           0        4.778332    2.655741    3.349753
     26          1           0        4.964467    0.280887    2.604627
     27          1           0        5.737118    1.360702    1.441297
     28          1           0        1.753325    0.763352    1.273309
     29          1           0        5.418864   -0.220725   -0.593948
     30          1           0        3.555970   -1.010019   -2.155457
     31          8           0        0.339512   -0.447043   -3.391163
     32          1           0        0.242837   -1.247650   -3.943118
     33          1           0        0.317989    0.364711   -3.938499
     34          6           0       -2.877933   -3.551923    2.497945
     35          1           0       -2.698587   -4.586113    2.822496
     36          1           0       -2.298753   -2.885950    3.152949
     37          1           0       -3.940623   -3.335466    2.655718
     38          6           0       -2.503562   -3.356769    1.013050
     39          1           0       -2.736267   -2.327447    0.700947
     40          1           0       -3.109334   -4.028358    0.387451
     41          6           0       -0.985208   -3.639159    0.767899
     42          1           0       -0.745674   -4.644141    1.136003
     43          1           0       -0.381546   -2.924814    1.339246
     44          6           0       -0.619719   -3.524893   -0.696140
     45          8           0       -0.291262   -2.403766   -1.244933
     46          7           0       -0.688616   -4.634481   -1.455103
     47          1           0       -0.499889   -4.598242   -2.452061
     48          1           0       -0.942217   -5.531305   -1.055043
     49         30           0        0.342019   -0.535857   -1.314869
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551059   0.000000
     3  C    2.554172   1.504492   0.000000
     4  C    3.752730   2.644433   1.386054   0.000000
     5  N    3.125112   2.557332   1.405726   2.210761   0.000000
     6  C    4.361327   3.697633   2.262530   2.216096   1.362706
     7  N    4.685483   3.768913   2.284758   1.410021   2.216355
     8  C    8.270320   8.467841   7.303917   7.154690   6.340098
     9  C    9.102318   9.082501   7.783919   7.364810   6.923892
    10  C    8.512318   8.259640   6.864665   6.270563   6.097093
    11  C    7.296316   6.956056   5.550177   4.898208   4.901909
    12  N    9.418499   8.969435   7.504284   6.754322   6.783026
    13  C    8.928112   8.282042   6.789526   5.892400   6.214631
    14  N    7.615424   6.989051   5.510848   4.617650   5.011332
    15  H    1.096352   2.203064   2.823620   3.760746   3.399554
    16  H    1.094845   2.179529   3.486247   4.648043   4.151695
    17  H    1.098354   2.212935   2.872745   4.186301   2.931495
    18  H    2.178603   1.095450   2.120489   2.781786   3.427189
    19  H    2.179243   1.099325   2.139855   3.286298   2.920214
    20  H    4.257553   3.076870   2.221020   1.079161   3.268547
    21  H    3.040437   2.838453   2.154699   3.193033   1.015478
    22  H    5.188118   4.671825   3.297790   3.266853   2.162680
    23  H    7.999666   8.157667   6.987266   6.953121   5.877111
    24  H    7.432184   7.708389   6.619927   6.501150   5.774786
    25  H    8.994132   9.323176   8.234783   8.157489   7.258433
    26  H    9.552149   9.581438   8.322763   7.832006   7.591376
    27  H    9.998190   9.946031   8.618409   8.210618   7.672902
    28  H    6.371786   6.169478   4.847762   4.335155   4.240264
    29  H   10.401996   9.963768   8.495350   7.753146   7.733500
    30  H    9.619865   8.837962   7.342263   6.360053   6.839003
    31  O    7.791495   6.599703   5.244582   4.188883   5.136060
    32  H    8.519656   7.263450   5.976254   4.840609   6.005663
    33  H    7.816254   6.603881   5.282041   4.423020   5.034531
    34  C    6.993305   6.580139   6.188220   5.307092   7.117703
    35  H    8.072273   7.678466   7.264786   6.336570   8.158302
    36  H    6.574758   6.356440   5.920127   5.150846   6.716084
    37  H    6.695713   6.318543   6.176405   5.448413   7.249072
    38  C    6.892595   6.174266   5.564075   4.452316   6.472879
    39  H    5.897644   5.100528   4.492386   3.404381   5.462347
    40  H    7.536565   6.685806   6.163012   5.026777   7.162806
    41  C    7.671318   6.960463   6.056480   4.818348   6.683240
    42  H    8.643428   7.992339   7.129958   5.909721   7.749697
    43  H    7.254595   6.697337   5.713110   4.562942   6.177628
    44  C    8.056273   7.117887   6.058441   4.696407   6.589533
    45  O    7.502025   6.493677   5.281170   3.911807   5.645677
    46  N    9.232269   8.204071   7.197340   5.820106   7.773307
    47  H    9.669991   8.538410   7.485318   6.103205   7.999653
    48  H    9.806702   8.833775   7.919900   6.565854   8.573649
    49  Zn   6.636564   5.697747   4.263862   3.096773   4.190931
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352664   0.000000
     8  C    5.556405   6.104215   0.000000
     9  C    5.906582   6.190214   1.550555   0.000000
    10  C    4.925244   5.018173   2.550557   1.507083   0.000000
    11  C    3.722463   3.680540   3.140753   2.646318   1.387705
    12  N    5.488782   5.424775   3.819266   2.562801   1.406148
    13  C    4.866769   4.570872   4.750162   3.703762   2.264993
    14  N    3.696397   3.323340   4.470740   3.773383   2.287027
    15  H    4.435404   4.638642   7.781552   8.603223   8.080881
    16  H    5.416885   5.691619   9.295669  10.162587   9.596060
    17  H    4.224800   4.855661   7.860954   8.814227   8.325867
    18  H    4.374245   4.119685   9.116635   9.629243   8.742048
    19  H    4.111577   4.310747   9.136011   9.765878   8.914896
    20  H    3.242252   2.185799   7.899740   7.987412   6.834385
    21  H    2.119618   3.191938   6.437243   7.205331   6.539579
    22  H    1.079355   2.173720   4.873292   5.226058   4.306033
    23  H    5.117627   5.858012   1.100328   2.205509   2.838723
    24  H    5.109821   5.594963   1.100910   2.206336   2.839413
    25  H    6.564692   7.155933   1.094915   2.178778   3.484646
    26  H    6.605527   6.742551   2.180073   1.102573   2.138688
    27  H    6.616063   6.964082   2.181127   1.102420   2.141467
    28  H    3.245266   3.289172   3.090030   3.078275   2.223904
    29  H    6.438311   6.410630   4.238297   2.847603   2.157037
    30  H    5.480545   5.072055   5.783064   4.677524   3.299905
    31  O    4.049337   3.284018   7.560392   7.028332   5.550878
    32  H    4.969554   4.091279   8.354315   7.708893   6.208591
    33  H    4.014058   3.517658   7.769181   7.337297   5.911240
    34  C    6.937769   5.869079   9.108023   8.948830   8.082921
    35  H    7.901659   6.806569   9.679391   9.408360   8.579312
    36  H    6.543182   5.613083   8.258620   8.193105   7.454893
    37  H    7.263966   6.240334   9.821667   9.783577   8.929629
    38  C    6.131930   4.911354   8.832895   8.546659   7.476991
    39  H    5.220292   4.018302   8.465175   8.310127   7.212000
    40  H    6.844401   5.564563   9.836889   9.489743   8.350523
    41  C    6.038849   4.821413   8.020172   7.506412   6.399549
    42  H    7.086212   5.891281   8.583343   7.965711   6.937462
    43  H    5.490706   4.406453   6.989447   6.529978   5.509892
    44  C    5.777265   4.489454   8.172477   7.520359   6.221703
    45  O    4.717711   3.457760   7.476139   6.869942   5.476754
    46  N    6.951050   5.647415   9.332637   8.554392   7.230176
    47  H    7.120443   5.841815   9.686446   8.851360   7.458024
    48  H    7.810598   6.498989   9.988056   9.194812   7.940827
    49  Zn   3.029160   2.030484   6.100788   5.671111   4.246883
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211924   0.000000
    13  C    2.218827   1.363550   0.000000
    14  N    1.413107   2.215704   1.351573   0.000000
    15  H    6.880375   9.064354   8.644352   7.311251   0.000000
    16  H    8.378101  10.507510  10.001690   8.683563   1.772216
    17  H    7.201793   9.273251   8.883925   7.620872   1.779714
    18  H    7.391674   9.403615   8.635980   7.330155   2.554686
    19  H    7.637384   9.550321   8.821050   7.584170   3.099266
    20  H    5.450669   7.231428   6.276391   5.035698   4.188738
    21  H    5.461683   7.301667   6.862477   5.719181   3.460171
    22  H    3.296427   4.852821   4.384661   3.381891   5.248468
    23  H    3.290472   3.961568   4.780062   4.489349   7.646753
    24  H    2.983954   4.233946   4.950610   4.391969   6.860077
    25  H    4.200623   4.667222   5.717781   5.528360   8.470611
    26  H    3.160765   3.070340   4.189533   4.264512   8.947011
    27  H    3.451997   2.690939   3.992986   4.367605   9.559347
    28  H    1.080137   3.270823   3.245703   2.190027   5.891351
    29  H    3.195631   1.016303   2.118928   3.191097  10.051566
    30  H    3.270807   2.162575   1.079916   2.174809   9.397317
    31  O    4.631836   5.081619   3.772769   3.354544   7.857222
    32  H    5.350082   5.605099   4.251826   3.999622   8.574594
    33  H    5.046864   5.449127   4.224076   3.864969   8.003371
    34  C    6.967939   8.578493   7.901568   6.855016   6.262143
    35  H    7.567411   9.009546   8.369841   7.436512   7.312617
    36  H    6.379649   8.095565   7.561065   6.475621   5.735902
    37  H    7.753410   9.473299   8.766992   7.654116   6.002168
    38  C    6.301156   7.782899   6.923560   5.912979   6.333140
    39  H    5.935149   7.579570   6.684430   5.557030   5.421741
    40  H    7.180525   8.531280   7.572749   6.638779   7.071304
    41  C    5.367581   6.565934   5.738645   4.900079   7.088785
    42  H    6.050765   7.047579   6.304283   5.620336   8.002257
    43  H    4.491016   5.836215   5.159790   4.246625   6.600817
    44  C    5.207398   6.102282   5.052264   4.368098   7.646401
    45  O    4.392963   5.316354   4.153842   3.394765   7.204014
    46  N    6.330960   6.912514   5.812661   5.360614   8.866398
    47  H    6.605369   6.976504   5.785780   5.476662   9.399668
    48  H    7.082252   7.659774   6.638471   6.205865   9.378752
    49  Zn   3.056353   4.210905   3.071878   2.032697   6.456211
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762639   0.000000
    18  H    2.489249   3.104045   0.000000
    19  H    2.505719   2.542647   1.756473   0.000000
    20  H    5.010365   4.891534   2.807466   3.733595   0.000000
    21  H    4.001976   2.501910   3.866900   3.007722   4.225801
    22  H    6.251694   4.877507   5.417026   5.011182   4.255375
    23  H    9.031927   7.486044   8.900770   8.716550   7.796906
    24  H    8.437175   7.091810   8.308824   8.453185   7.211621
    25  H    9.980297   8.535744   9.988939   9.997459   8.904678
    26  H   10.588239   9.344991  10.043303  10.346362   8.353337
    27  H   11.065676   9.647512  10.536160  10.564225   8.861383
    28  H    7.443590   6.288649   6.619064   6.921821   4.940362
    29  H   11.493241  10.222556  10.411771  10.522220   8.223959
    30  H   10.675972   9.614164   9.140121   9.309004   6.650779
    31  O    8.716144   7.957561   6.767321   6.836857   4.320053
    32  H    9.403235   8.761443   7.316925   7.489918   4.782707
    33  H    8.727060   7.887188   6.876534   6.697538   4.698673
    34  C    7.486390   7.835578   5.937683   7.541881   4.570837
    35  H    8.548212   8.908629   7.023502   8.635702   5.586414
    36  H    7.127107   7.337157   5.850064   7.387693   4.607212
    37  H    7.042376   7.628688   5.551773   7.249402   4.655491
    38  C    7.492742   7.688479   5.574019   7.035725   3.619074
    39  H    6.521654   6.689404   4.524341   5.944806   2.543664
    40  H    8.058351   8.386406   5.978193   7.451015   4.066953
    41  C    8.418721   8.315892   6.554297   7.818048   4.194482
    42  H    9.358762   9.306055   7.545042   8.869275   5.268514
    43  H    8.071749   7.805618   6.430495   7.612403   4.155639
    44  C    8.856582   8.630428   6.783147   7.827457   4.101731
    45  O    8.375989   7.960653   6.320873   7.121146   3.524920
    46  N    9.984634   9.844010   7.791995   8.842522   5.137573
    47  H   10.435331  10.238832   8.168826   9.076549   5.467474
    48  H   10.507009  10.479472   8.337222   9.514038   5.809635
    49  Zn   7.627952   6.850627   5.860175   6.239257   3.295180
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.559618   0.000000
    23  H    5.870001   4.303371   0.000000
    24  H    5.908007   4.607387   1.789068   0.000000
    25  H    7.269941   5.879930   1.773940   1.770407   0.000000
    26  H    7.926842   6.043798   3.104071   2.544459   2.495954
    27  H    7.903202   5.823026   2.547233   3.105465   2.497719
    28  H    4.774230   2.993548   3.258744   2.580552   4.128368
    29  H    8.211435   5.741242   4.395390   4.829762   4.923121
    30  H    7.525538   5.042880   5.765420   6.025590   6.726017
    31  O    5.970468   4.158912   7.290029   7.440098   8.646984
    32  H    6.867746   5.128482   8.141740   8.240114   9.433618
    33  H    5.766042   4.026986   7.363755   7.711839   8.846587
    34  C    7.965445   7.723374   9.552054   8.229642   9.893385
    35  H    9.013989   8.634945  10.208090   8.828287  10.422416
    36  H    7.502462   7.267634   8.747598   7.336074   8.990784
    37  H    8.051595   8.138652  10.209815   8.897835  10.601718
    38  C    7.413419   6.913360   9.166236   8.063774   9.728126
    39  H    6.402663   6.078640   8.685444   7.685704   9.397741
    40  H    8.122178   7.656227  10.137830   9.101908  10.754892
    41  C    7.642440   6.621237   8.424971   7.369578   8.916845
    42  H    8.696538   7.620047   9.088131   7.951586   9.418259
    43  H    7.088031   5.991301   7.439764   6.311465   7.861874
    44  C    7.588686   6.286283   8.445139   7.676589   9.149231
    45  O    6.638035   5.162639   7.610149   7.055983   8.509438
    46  N    8.782107   7.437000   9.610679   8.901226  10.301529
    47  H    9.003715   7.550271   9.884023   9.342899  10.683676
    48  H    9.581588   8.328489  10.343299   9.515604  10.915797
    49  Zn   5.107599   3.276677   6.023535   5.778968   7.185115
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.765312   0.000000
    28  H    3.509503   4.031830   0.000000
    29  H    3.269399   2.597002   4.229803   0.000000
    30  H    5.129201   4.828495   4.260377   2.555713   0.000000
    31  O    7.607206   7.466911   5.022073   5.803055   3.491348
    32  H    8.216032   8.122964   5.791098   6.250022   3.772141
    33  H    8.025540   7.700725   5.420521   6.127617   3.943811
    34  C    8.729551   9.973440   6.447471   9.460102   8.337298
    35  H    9.080614  10.413137   7.129956   9.829634   8.757166
    36  H    7.942536   9.248731   5.767997   8.983555   8.122566
    37  H    9.611517  10.825317   7.150693  10.385660   9.206195
    38  C    8.457962   9.505090   5.929942   8.670758   7.229426
    39  H    8.350373   9.270859   5.480609   8.521807   7.034694
    40  H    9.416567  10.412122   6.884089   9.391027   7.746163
    41  C    7.357919   8.404864   5.209329   7.385964   6.006721
    42  H    7.682349   8.841829   5.958593   7.782087   6.522630
    43  H    6.360626   7.470884   4.261993   6.685364   5.602091
    44  C    7.520782   8.297412   5.281961   6.884217   5.088278
    45  O    7.046216   7.597922   4.533488   6.147763   4.191990
    46  N    8.520540   9.253184   6.522569   7.584467   5.625276
    47  H    8.901415   9.464011   6.906667   7.592554   5.423404
    48  H    9.058901   9.916905   7.232557   8.299291   6.471988
    49  Zn   6.115272   6.348266   3.221552   5.137450   3.355727
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977226   0.000000
    33  H    0.979278   1.614117   0.000000
    34  C    7.394175   7.519055   8.184238   0.000000
    35  H    8.060490   8.097583   8.906258   1.098657   0.000000
    36  H    7.465528   7.713487   8.228169   1.099090   1.777532
    37  H    7.951561   8.087333   8.678178   1.095926   1.770476
    38  C    5.995553   6.046048   6.806496   1.543746   2.196228
    39  H    5.453595   5.622132   6.172572   2.179131   3.099027
    40  H    6.244860   6.141924   7.054037   2.175942   2.531649
    41  C    5.407613   5.424122   6.315020   2.565751   2.837914
    42  H    6.268053   6.189571   7.209060   2.755786   2.580987
    43  H    5.388509   5.577284   6.258187   2.822729   3.213818
    44  C    4.201955   4.058658   5.149874   3.911834   4.222402
    45  O    2.972026   2.983634   3.910364   4.692363   5.205942
    46  N    4.726521   4.304468   5.672074   4.646680   4.726540
    47  H    4.338082   3.741840   5.244933   5.590388   5.714488
    48  H    5.740209   5.300475   6.683221   4.504295   4.360451
    49  Zn   2.078194   2.724735   2.773992   5.831149   6.539698
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.773427   0.000000
    38  C    2.200633   2.182649   0.000000
    39  H    2.552579   2.507530   1.100484   0.000000
    40  H    3.100019   2.513200   1.099712   1.769338   0.000000
    41  C    2.825099   3.520023   1.563726   2.188899   2.192744
    42  H    3.093761   3.772249   2.182341   3.085257   2.554684
    43  H    2.639453   3.816905   2.189963   2.511770   3.092661
    44  C    4.247692   4.722207   2.549208   2.804551   2.761491
    45  O    4.858383   5.422267   3.301662   3.125752   3.639438
    46  N    5.184983   5.400171   3.319391   3.763487   3.101979
    47  H    6.130578   6.286705   4.190817   4.483230   3.898307
    48  H    5.152212   5.251847   3.382811   4.070236   3.006000
    49  Zn   5.697193   6.476450   4.634013   4.092573   5.196855
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096753   0.000000
    43  H    1.095962   1.769176   0.000000
    44  C    1.513291   2.150658   2.135325   0.000000
    45  O    2.461555   3.300701   2.637730   1.290730   0.000000
    46  N    2.453645   2.591753   3.290234   1.346090   2.275555
    47  H    3.394631   3.596765   4.145886   2.061479   2.513247
    48  H    2.627772   2.371998   3.583402   2.063615   3.200204
    49  Zn   3.966099   4.905900   3.643485   3.200328   1.973581
                   46         47         48         49
    46  N    0.000000
    47  H    1.015310   0.000000
    48  H    1.014227   1.737216   0.000000
    49  Zn   4.228545   4.301743   5.164424   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.531860   -4.490017    0.945171
      2          6           0        3.656439   -3.492713   -0.236204
      3          6           0        2.390368   -2.726757   -0.508000
      4          6           0        2.119520   -1.369819   -0.588661
      5          7           0        1.150989   -3.352166   -0.729067
      6          6           0        0.190777   -2.406368   -0.930127
      7          7           0        0.747306   -1.176178   -0.848841
      8          6           0       -4.364921   -2.408197    2.250949
      9          6           0       -4.815202   -0.976908    1.859949
     10          6           0       -3.885234   -0.313703    0.876781
     11          6           0       -2.516337   -0.417896    0.674316
     12          7           0       -4.320136    0.606630   -0.093322
     13          6           0       -3.257877    1.026378   -0.838094
     14          7           0       -2.133696    0.418138   -0.398766
     15          1           0        3.246846   -3.980017    1.872885
     16          1           0        4.493825   -4.984843    1.113862
     17          1           0        2.795844   -5.280163    0.744347
     18          1           0        4.455040   -2.772696   -0.026867
     19          1           0        3.959818   -4.035536   -1.142747
     20          1           0        2.808193   -0.545519   -0.484514
     21          1           0        0.997880   -4.356035   -0.729718
     22          1           0       -0.849220   -2.626840   -1.116692
     23          1           0       -4.329550   -3.072860    1.374767
     24          1           0       -3.374083   -2.402670    2.730752
     25          1           0       -5.074437   -2.835407    2.967131
     26          1           0       -4.883709   -0.354759    2.767640
     27          1           0       -5.830589   -1.015688    1.432381
     28          1           0       -1.804320   -1.018865    1.220726
     29          1           0       -5.281526    0.910607   -0.220598
     30          1           0       -3.330730    1.730244   -1.653867
     31          8           0       -0.258131    0.966527   -3.125392
     32          1           0       -0.039297    1.845143   -3.492974
     33          1           0       -0.372373    0.303727   -3.837171
     34          6           0        3.471103    2.146515    3.149499
     35          1           0        3.463218    3.097425    3.699733
     36          1           0        2.798632    1.449101    3.668533
     37          1           0        4.486663    1.738820    3.208470
     38          6           0        3.056385    2.347199    1.676106
     39          1           0        3.117832    1.389959    1.136681
     40          1           0        3.756278    3.039363    1.185773
     41          6           0        1.600869    2.908228    1.566750
     42          1           0        1.529297    3.830625    2.155757
     43          1           0        0.895685    2.186665    1.994764
     44          6           0        1.208104    3.180755    0.130952
     45          8           0        0.698741    2.274567   -0.634134
     46          7           0        1.447210    4.407178   -0.369720
     47          1           0        1.245803    4.623479   -1.341061
     48          1           0        1.845280    5.142149    0.204749
     49         30           0       -0.226934    0.590015   -1.081828
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1984441      0.1656839      0.1212099
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1921.0192605840 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12384 LenP2D=   47484.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988   -0.004265    0.000884    0.002361 Ang=  -0.57 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09004980     A.U. after   13 cycles
            NFock= 13  Conv=0.35D-08     -V/T= 1.9596
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12384 LenP2D=   47484.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000258175    0.000019546   -0.000285231
      3        6           0.000801800    0.000473964    0.000418027
      4        6           0.000256007    0.000268013   -0.000111242
      5        7          -0.001027817   -0.000409668   -0.000090626
      6        6          -0.000710800   -0.001347649    0.000525040
      7        7           0.000215446    0.001117545   -0.000121759
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001158462    0.000158515    0.000948137
     10        6          -0.000331074    0.000195226   -0.001700372
     11        6           0.001251121   -0.000077933   -0.001450988
     12        7          -0.000213693    0.000367364    0.001438679
     13        6          -0.001721466    0.000500773    0.000840598
     14        7           0.001210336   -0.000649702    0.000028538
     15        1          -0.000012485    0.000139845   -0.000141242
     16        1           0.000035286   -0.000029391   -0.000048323
     17        1          -0.000016993    0.000015231    0.000120639
     18        1           0.000186102   -0.000022373   -0.000150739
     19        1          -0.000045347    0.000010548    0.000058938
     20        1           0.000465916    0.000912890    0.000102683
     21        1          -0.000016989   -0.000889978   -0.000227611
     22        1          -0.000534357   -0.000282168   -0.000014898
     23        1           0.000380762   -0.002235888    0.001342373
     24        1           0.002214389    0.000673688   -0.000864038
     25        1          -0.000311030   -0.000162951    0.000106093
     26        1          -0.000058375    0.001878466   -0.001167480
     27        1          -0.002269813   -0.000520803    0.000979948
     28        1           0.001184411   -0.000571274   -0.001416837
     29        1          -0.001097905    0.000419159    0.000467688
     30        1          -0.000453415    0.000456942    0.001083346
     31        8           0.000988686    0.001183784   -0.001260222
     32        1          -0.000654353    0.000398223    0.000477497
     33        1          -0.000095384   -0.001874867    0.001495864
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000104170    0.001073288   -0.000391972
     36        1          -0.000374827   -0.000542200   -0.000707744
     37        1           0.000105702   -0.000124188   -0.000049336
     38        6          -0.000375285    0.000431642    0.000118943
     39        1           0.000150910   -0.000784236    0.000115843
     40        1           0.000416348    0.000493651    0.000614986
     41        6           0.000206797    0.000112789    0.000092490
     42        1          -0.000043924    0.000032686   -0.000046472
     43        1          -0.000264840   -0.000073658   -0.000058836
     44        6          -0.000583466   -0.001039480   -0.000202747
     45        8           0.000313740    0.000120473   -0.000313775
     46        7           0.000112891    0.000726520    0.000195900
     47        1          -0.000000746   -0.000007234    0.000216352
     48        1           0.000054130    0.000092787   -0.000000693
     49       30          -0.000062804    0.000420626   -0.000341101
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002269813 RMS     0.000712714

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002805929 RMS     0.000580050
 Search for a local minimum.
 Step number  24 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   23   24
 DE=  3.02D-05 DEPred=-1.16D-04 R=-2.60D-01
 Trust test=-2.60D-01 RLast= 9.02D-01 DXMaxT set to 1.50D+00
 ITU= -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00037   0.00138   0.00217   0.00231   0.00234
     Eigenvalues ---    0.00240   0.00257   0.00567   0.00720   0.00833
     Eigenvalues ---    0.01086   0.01480   0.01552   0.01673   0.01903
     Eigenvalues ---    0.01935   0.01958   0.02056   0.02112   0.02246
     Eigenvalues ---    0.02309   0.02362   0.02412   0.02718   0.03217
     Eigenvalues ---    0.03475   0.03593   0.03685   0.03827   0.04024
     Eigenvalues ---    0.04065   0.04223   0.04444   0.04626   0.04807
     Eigenvalues ---    0.04902   0.05279   0.05338   0.05346   0.05352
     Eigenvalues ---    0.05378   0.05416   0.05489   0.05554   0.05589
     Eigenvalues ---    0.06870   0.07570   0.08040   0.09147   0.09511
     Eigenvalues ---    0.09566   0.10940   0.11922   0.12174   0.12644
     Eigenvalues ---    0.12882   0.12917   0.13261   0.14262   0.14775
     Eigenvalues ---    0.15726   0.15894   0.15994   0.15997   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16005
     Eigenvalues ---    0.16006   0.16011   0.16019   0.16026   0.16041
     Eigenvalues ---    0.16083   0.16112   0.16153   0.16269   0.17494
     Eigenvalues ---    0.20574   0.21953   0.22218   0.22308   0.22859
     Eigenvalues ---    0.23106   0.23622   0.23828   0.24560   0.25067
     Eigenvalues ---    0.25349   0.25632   0.27423   0.27667   0.27776
     Eigenvalues ---    0.28569   0.30405   0.32070   0.32248   0.33457
     Eigenvalues ---    0.33588   0.33865   0.33872   0.33878   0.33951
     Eigenvalues ---    0.33966   0.33970   0.33981   0.34066   0.34142
     Eigenvalues ---    0.34163   0.34176   0.34184   0.34212   0.34227
     Eigenvalues ---    0.35512   0.36209   0.36324   0.36421   0.38066
     Eigenvalues ---    0.39719   0.40312   0.42764   0.43575   0.44960
     Eigenvalues ---    0.45120   0.45166   0.45224   0.45294   0.46598
     Eigenvalues ---    0.50339   0.50906   0.51690   0.52065   0.53618
     Eigenvalues ---    0.55974   0.58084   0.702341000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    24   23   22   21   20
 RFO step:  Lambda=-1.42423171D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.53694    1.06755   -2.81012    2.06873    0.13691
 Iteration  1 RMS(Cart)=  0.01716364 RMS(Int)=  0.00080578
 Iteration  2 RMS(Cart)=  0.00022766 RMS(Int)=  0.00079057
 New curvilinear step failed, DQL= 6.93D-07 SP=-1.45D-01.
 ITry= 1 IFail=1 DXMaxC= 8.24D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01525907 RMS(Int)=  0.00080102
 Iteration  2 RMS(Cart)=  0.00017977 RMS(Int)=  0.00079174
 New curvilinear step failed, DQL= 5.67D-07 SP=-1.45D-01.
 ITry= 2 IFail=1 DXMaxC= 7.73D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01347883 RMS(Int)=  0.00079819
 Iteration  2 RMS(Cart)=  0.00013960 RMS(Int)=  0.00079276
 New curvilinear step failed, DQL= 4.73D-07 SP=-1.32D-01.
 ITry= 3 IFail=1 DXMaxC= 7.22D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01187606 RMS(Int)=  0.00079671
 Iteration  2 RMS(Cart)=  0.00010801 RMS(Int)=  0.00079362
 New curvilinear step failed, DQL= 4.07D-07 SP=-1.21D-01.
 ITry= 4 IFail=1 DXMaxC= 6.71D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01053596 RMS(Int)=  0.00079609
 Iteration  2 RMS(Cart)=  0.00008501 RMS(Int)=  0.00079432
 New curvilinear step failed, DQL= 3.70D-07 SP=-1.00D-01.
 ITry= 5 IFail=1 DXMaxC= 6.20D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00956935 RMS(Int)=  0.00079596
 Iteration  2 RMS(Cart)=  0.00007085 RMS(Int)=  0.00079486
 New curvilinear step failed, DQL= 3.63D-07 SP=-7.82D-02.
 ITry= 6 IFail=1 DXMaxC= 5.68D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00909560 RMS(Int)=  0.00079605
 Iteration  2 RMS(Cart)=  0.00006515 RMS(Int)=  0.00079524
 New curvilinear step failed, DQL= 3.89D-07 SP=-5.76D-02.
 ITry= 7 IFail=1 DXMaxC= 5.17D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00919083 RMS(Int)=  0.00079619
 Iteration  2 RMS(Cart)=  0.00006669 RMS(Int)=  0.00079547
 New curvilinear step failed, DQL= 1.11D-06 SP=-1.64D-02.
 ITry= 8 IFail=1 DXMaxC= 4.65D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00983834 RMS(Int)=  0.00079634
 Iteration  2 RMS(Cart)=  0.00007368 RMS(Int)=  0.00079553
 New curvilinear step failed, DQL= 1.23D-05 SP=-1.38D-03.
 ITry= 9 IFail=1 DXMaxC= 4.69D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01094067 RMS(Int)=  0.00079657
 Iteration  2 RMS(Cart)=  0.00008770 RMS(Int)=  0.00079544
 New curvilinear step failed, DQL= 1.84D-05 SP=-9.67D-04.
 ITry=10 IFail=1 DXMaxC= 5.06D-02 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00343277 RMS(Int)=  0.00613735 XScale=  5.02643914
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00343260 RMS(Int)=  0.00463195 XScale=  2.51347527
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00343195 RMS(Int)=  0.00314231 XScale=  1.67576779
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00343047 RMS(Int)=  0.00170904 XScale=  1.25683836
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00342697 RMS(Int)=  0.00076958 XScale=  1.00531416
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00008071 RMS(Int)=  0.00076757 XScale=  1.00506315
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000036 RMS(Int)=  0.00076757 XScale=  1.00508445
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000036 RMS(Int)=  0.00076757 XScale=  1.00510577
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000036 RMS(Int)=  0.00076757 XScale=  1.00512711
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000036 RMS(Int)=  0.00076757 XScale=  1.00514847
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000036 RMS(Int)=  0.00076757 XScale=  1.00516988
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000001 RMS(Int)=  0.00076757 XScale=  1.00516991
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004986 RMS(Int)=  0.00006765 XScale=  5.04758595
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004988 RMS(Int)=  0.00005131 XScale=  2.52380425
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004990 RMS(Int)=  0.00003527 XScale=  1.68254378
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004994 RMS(Int)=  0.00002027 XScale=  1.26191336
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00005001 RMS(Int)=  0.00001153 XScale=  1.00953403
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000038 RMS(Int)=  0.00001153 XScale=  1.00953446
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67616  -0.00008  -0.00001   0.00000   0.00000  -7.67616
    Y1        6.25070   0.00009  -0.00001   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00005   0.00000   0.00000   0.00000   3.45364
    X8        7.77058   0.00109   0.00003   0.00000   0.00001   7.77058
    Y8        4.32172   0.00044   0.00001   0.00000   0.00000   4.32172
    Z8        4.84352   0.00092   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851  -0.00043  -0.00001   0.00000   0.00000  -5.43851
   Y34       -6.71216   0.00052   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00024   0.00000   0.00000   0.00000   4.72043
    R1        2.93108   0.00000   0.00022  -0.00002   0.00011   2.93119
    R2        2.07180  -0.00019  -0.00031   0.00005  -0.00026   2.07154
    R3        2.06896  -0.00005  -0.00001  -0.00014  -0.00015   2.06881
    R4        2.07559   0.00000  -0.00007  -0.00010  -0.00016   2.07542
    R5        2.84308  -0.00054  -0.00121   0.00027  -0.00019   2.84288
    R6        2.07010  -0.00010  -0.00025   0.00022  -0.00003   2.07007
    R7        2.07742  -0.00002   0.00003  -0.00027  -0.00024   2.07718
    R8        2.61926  -0.00064   0.00005  -0.00078  -0.00108   2.61818
    R9        2.65644  -0.00186  -0.00268  -0.00076  -0.00279   2.65365
   R10        2.66455  -0.00064  -0.00073   0.00021  -0.00066   2.66389
   R11        2.03932  -0.00103  -0.00130  -0.00085  -0.00215   2.03717
   R12        2.57514  -0.00037  -0.00117   0.00029   0.00007   2.57521
   R13        1.91898  -0.00092  -0.00086  -0.00078  -0.00164   1.91734
   R14        2.55616  -0.00180  -0.00104  -0.00157  -0.00263   2.55353
   R15        2.03968  -0.00059  -0.00066  -0.00054  -0.00120   2.03848
   R16        3.83706  -0.00001   0.00008   0.00078   0.00133   3.83839
   R17        2.93012  -0.00236  -0.00318  -0.00312  -0.00667   2.92345
   R18        2.07932  -0.00260  -0.00351  -0.00199  -0.00550   2.07382
   R19        2.08042  -0.00246  -0.00327  -0.00241  -0.00568   2.07474
   R20        2.06909  -0.00017  -0.00023  -0.00006  -0.00030   2.06879
   R21        2.84797   0.00008  -0.00108  -0.00015  -0.00053   2.84744
   R22        2.08356  -0.00214  -0.00304  -0.00284  -0.00588   2.07768
   R23        2.08327  -0.00252  -0.00342  -0.00189  -0.00531   2.07796
   R24        2.62238  -0.00156  -0.00268  -0.00059  -0.00167   2.62071
   R25        2.65724  -0.00257  -0.00210  -0.00193  -0.00453   2.65270
   R26        2.67038  -0.00176  -0.00295  -0.00071  -0.00252   2.66787
   R27        2.04116  -0.00191  -0.00212  -0.00167  -0.00380   2.03737
   R28        2.57674  -0.00007   0.00049   0.00004  -0.00028   2.57645
   R29        1.92053  -0.00121  -0.00108  -0.00108  -0.00217   1.91837
   R30        2.55410  -0.00281  -0.00179  -0.00218  -0.00402   2.55009
   R31        2.04075  -0.00122  -0.00147  -0.00115  -0.00261   2.03813
   R32        3.84124  -0.00023  -0.00623   0.00505  -0.00015   3.84109
   R33        1.84669  -0.00053  -0.00049   0.00005  -0.00043   1.84626
   R34        1.85057  -0.00239  -0.00196  -0.00127  -0.00323   1.84733
   R35        3.92722  -0.00073  -0.00063  -0.00422  -0.00484   3.92237
   R36        2.07616  -0.00114  -0.00144  -0.00113  -0.00257   2.07359
   R37        2.07698  -0.00095  -0.00132  -0.00085  -0.00217   2.07481
   R38        2.07100  -0.00013  -0.00015  -0.00021  -0.00036   2.07065
   R39        2.91726  -0.00087  -0.00153  -0.00093  -0.00243   2.91483
   R40        2.07961  -0.00080  -0.00119  -0.00075  -0.00194   2.07767
   R41        2.07815  -0.00088  -0.00119  -0.00085  -0.00204   2.07612
   R42        2.95501  -0.00024  -0.00078   0.00016  -0.00042   2.95460
   R43        2.07256  -0.00006  -0.00018   0.00013  -0.00005   2.07252
   R44        2.07107  -0.00022  -0.00013  -0.00034  -0.00047   2.07060
   R45        2.85971  -0.00011  -0.00030  -0.00022  -0.00048   2.85922
   R46        2.43913   0.00024   0.00002   0.00062   0.00076   2.43988
   R47        2.54374  -0.00091  -0.00042  -0.00111  -0.00153   2.54221
   R48        3.72953  -0.00002   0.00190  -0.00293  -0.00103   3.72850
   R49        1.91866  -0.00021  -0.00019  -0.00013  -0.00032   1.91834
   R50        1.91661  -0.00010  -0.00014   0.00005  -0.00009   1.91652
    A1        1.94580  -0.00001  -0.00003   0.00011   0.00008   1.94588
    A2        1.91493  -0.00008   0.00009  -0.00037  -0.00028   1.91466
    A3        1.95748   0.00018   0.00016  -0.00063  -0.00046   1.95701
    A4        1.88418   0.00004   0.00016  -0.00016   0.00000   1.88418
    A5        1.89142  -0.00009  -0.00044   0.00066   0.00023   1.89165
    A6        1.86692  -0.00004   0.00003   0.00042   0.00046   1.86738
    A7        1.97943   0.00003  -0.00135   0.00025   0.00066   1.98009
    A8        1.91306   0.00014   0.00093  -0.00018   0.00022   1.91328
    A9        1.91003  -0.00005   0.00024  -0.00033  -0.00053   1.90950
   A10        1.88955  -0.00020   0.00004   0.00011  -0.00036   1.88919
   A11        1.91203   0.00009   0.00048   0.00011   0.00003   1.91206
   A12        1.85558  -0.00001  -0.00031   0.00003  -0.00005   1.85553
   A13        2.30956   0.00013   0.00139  -0.00045  -0.00014   2.30942
   A14        2.14581   0.00016  -0.00164   0.00155   0.00147   2.14729
   A15        1.82773  -0.00029   0.00015  -0.00113  -0.00132   1.82641
   A16        1.91278   0.00034   0.00005   0.00096   0.00148   1.91425
   A17        2.23632  -0.00024   0.00007  -0.00117  -0.00133   2.23499
   A18        2.13407  -0.00010  -0.00014   0.00022  -0.00014   2.13392
   A19        1.91311   0.00007  -0.00016   0.00081   0.00078   1.91389
   A20        2.18077  -0.00005   0.00010  -0.00080  -0.00076   2.18001
   A21        2.18926  -0.00002   0.00004   0.00001  -0.00001   2.18926
   A22        1.90969   0.00036   0.00098  -0.00023   0.00027   1.90995
   A23        2.16841  -0.00011  -0.00048   0.00067   0.00043   2.16885
   A24        2.20506  -0.00026  -0.00048  -0.00046  -0.00069   2.20437
   A25        1.86146  -0.00048  -0.00104  -0.00043  -0.00120   1.86026
   A26        2.22379   0.00016   0.00740  -0.00872  -0.00265   2.22114
   A27        2.19787   0.00032  -0.00887   0.00913   0.00387   2.20174
   A28        1.94565  -0.00058  -0.00027  -0.00123  -0.00149   1.94415
   A29        1.94618   0.00020  -0.00001  -0.00175  -0.00176   1.94442
   A30        1.91445   0.00024   0.00051   0.00152   0.00203   1.91648
   A31        1.89773   0.00014  -0.00011   0.00021   0.00010   1.89784
   A32        1.88178   0.00028   0.00127  -0.00181  -0.00054   1.88124
   A33        1.87560  -0.00027  -0.00140   0.00320   0.00180   1.87740
   A34        1.97308   0.00054  -0.00010  -0.00029   0.00147   1.97455
   A35        1.90849  -0.00064  -0.00124   0.00064  -0.00092   1.90757
   A36        1.91007  -0.00004   0.00114  -0.00250  -0.00208   1.90799
   A37        1.90401   0.00031   0.00042   0.00171   0.00155   1.90557
   A38        1.90796  -0.00025   0.00040   0.00051   0.00035   1.90831
   A39        1.85658   0.00004  -0.00067  -0.00005  -0.00048   1.85610
   A40        2.30614   0.00071  -0.00210   0.00111   0.00162   2.30775
   A41        2.14986   0.00004   0.00204   0.00029   0.00012   2.14998
   A42        1.82718  -0.00074  -0.00031  -0.00147  -0.00176   1.82541
   A43        1.91079   0.00112   0.00125   0.00216   0.00281   1.91360
   A44        2.23728  -0.00030   0.00024  -0.00176  -0.00123   2.23605
   A45        2.13509  -0.00082  -0.00148  -0.00042  -0.00161   2.13349
   A46        1.91491   0.00004  -0.00028   0.00005   0.00004   1.91495
   A47        2.18308  -0.00035  -0.00070  -0.00049  -0.00133   2.18175
   A48        2.18520   0.00031   0.00098   0.00044   0.00128   2.18648
   A49        1.90911   0.00031  -0.00050   0.00142   0.00161   1.91072
   A50        2.16601   0.00014   0.00085   0.00017   0.00070   2.16671
   A51        2.20803  -0.00045  -0.00044  -0.00152  -0.00228   2.20574
   A52        1.86279  -0.00073  -0.00019  -0.00215  -0.00269   1.86009
   A53        2.16423   0.00039  -0.00528   0.00425   0.00299   2.16722
   A54        2.25615   0.00034   0.00532  -0.00211  -0.00029   2.25585
   A55        1.94041   0.00023  -0.00270   0.00162   0.00226   1.94267
   A56        2.12870  -0.00016   0.00042  -0.00707  -0.00334   2.12536
   A57        2.20664  -0.00013  -0.01030   0.00527  -0.00173   2.20492
   A58        1.88421   0.00011   0.00006   0.00007   0.00013   1.88433
   A59        1.87725   0.00003  -0.00017  -0.00010  -0.00027   1.87698
   A60        1.94288  -0.00008  -0.00004   0.00038   0.00033   1.94321
   A61        1.88127   0.00014   0.00066  -0.00002   0.00063   1.88190
   A62        1.94856  -0.00025  -0.00090  -0.00023  -0.00114   1.94742
   A63        1.92694   0.00007   0.00045  -0.00010   0.00035   1.92728
   A64        1.91745   0.00012   0.00099  -0.00080   0.00008   1.91753
   A65        1.91389  -0.00013  -0.00059  -0.00022  -0.00095   1.91294
   A66        1.94275  -0.00003  -0.00066   0.00096   0.00071   1.94346
   A67        1.86857  -0.00002   0.00008  -0.00086  -0.00072   1.86785
   A68        1.90686   0.00001   0.00062  -0.00016   0.00034   1.90720
   A69        1.91282   0.00005  -0.00041   0.00101   0.00048   1.91330
   A70        1.90173  -0.00002  -0.00030   0.00006  -0.00011   1.90162
   A71        1.91281  -0.00007  -0.00104   0.00096   0.00008   1.91289
   A72        1.95255  -0.00007   0.00025   0.00023  -0.00002   1.95253
   A73        1.87758   0.00004   0.00047  -0.00019   0.00021   1.87778
   A74        1.91893   0.00000  -0.00002   0.00000   0.00012   1.91905
   A75        1.89875   0.00012   0.00061  -0.00106  -0.00027   1.89848
   A76        2.13932   0.00007  -0.00063   0.00008  -0.00036   2.13896
   A77        2.06108   0.00014   0.00031   0.00054   0.00080   2.06188
   A78        2.08207  -0.00021   0.00030  -0.00058  -0.00039   2.08168
   A79        2.11146   0.00001  -0.00003   0.00006   0.00003   2.11148
   A80        2.11681  -0.00004   0.00013  -0.00028  -0.00016   2.11665
   A81        2.05483   0.00003  -0.00013   0.00026   0.00013   2.05497
   A82        1.91556   0.00000   0.00217  -0.00478   0.00026   1.91582
   A83        1.85212   0.00029  -0.00707   0.00845   0.00090   1.85302
   A84        2.08447  -0.00010  -0.00362   0.00784   0.00217   2.08663
   A85        1.90888  -0.00018   0.00284  -0.00557  -0.00305   1.90583
   A86        2.02186   0.00020   0.00521  -0.00474   0.00027   2.02213
   A87        1.64633  -0.00025  -0.00227  -0.00014  -0.00149   1.64485
   A88        2.81762   0.00009  -0.00394  -0.00412  -0.00769   2.80993
   A89        3.44343   0.00006  -0.00381   0.00481   0.00179   3.44522
    D1       -1.01811   0.00009   0.00220  -0.00426  -0.00202  -1.02013
    D2        1.09580  -0.00006   0.00207  -0.00408  -0.00188   1.09392
    D3        3.12442  -0.00001   0.00237  -0.00433  -0.00212   3.12230
    D4       -3.10446   0.00010   0.00196  -0.00389  -0.00190  -3.10635
    D5       -0.99055  -0.00004   0.00183  -0.00370  -0.00175  -0.99230
    D6        1.03807   0.00000   0.00212  -0.00396  -0.00199   1.03608
    D7        1.10655   0.00009   0.00174  -0.00378  -0.00200   1.10455
    D8       -3.06272  -0.00005   0.00161  -0.00359  -0.00186  -3.06459
    D9       -1.03410  -0.00001   0.00190  -0.00385  -0.00210  -1.03620
   D10        2.18419   0.00002  -0.00096  -0.00741  -0.00826   2.17593
   D11       -0.94159  -0.00008  -0.00522  -0.00394  -0.00953  -0.95112
   D12        0.05711  -0.00003  -0.00133  -0.00742  -0.00871   0.04840
   D13       -3.06866  -0.00012  -0.00559  -0.00395  -0.00999  -3.07865
   D14       -1.95945   0.00004  -0.00125  -0.00759  -0.00847  -1.96792
   D15        1.19796  -0.00005  -0.00552  -0.00412  -0.00974   1.18822
   D16       -3.12508  -0.00012  -0.00392   0.00374  -0.00090  -3.12598
   D17        0.02340  -0.00005  -0.00281   0.00142  -0.00111   0.02229
   D18        0.00279  -0.00003  -0.00026   0.00075   0.00022   0.00301
   D19       -3.13191   0.00004   0.00085  -0.00158   0.00001  -3.13190
   D20        3.12859   0.00004   0.00125  -0.00148   0.00021   3.12880
   D21       -0.00432   0.00004   0.00257  -0.00371  -0.00073  -0.00504
   D22       -0.00091  -0.00004  -0.00206   0.00117  -0.00076  -0.00168
   D23       -3.13382  -0.00003  -0.00074  -0.00106  -0.00171  -3.13553
   D24       -0.00368   0.00009   0.00246  -0.00239   0.00039  -0.00329
   D25       -3.13424   0.00004  -0.00383  -0.00078  -0.00196  -3.13620
   D26        3.13150   0.00003   0.00143  -0.00024   0.00058   3.13209
   D27        0.00094  -0.00002  -0.00486   0.00137  -0.00177  -0.00083
   D28       -0.00138   0.00009   0.00372  -0.00274   0.00105  -0.00033
   D29       -3.13578  -0.00003  -0.00071  -0.00068  -0.00104  -3.13683
   D30        3.13147   0.00009   0.00239  -0.00050   0.00199   3.13347
   D31       -0.00293  -0.00003  -0.00205   0.00156  -0.00010  -0.00303
   D32        0.00305  -0.00011  -0.00375   0.00311  -0.00088   0.00218
   D33        3.13382  -0.00006  -0.00150   0.00139   0.00139   3.13522
   D34        3.13727   0.00001   0.00080   0.00100   0.00128   3.13855
   D35       -0.01514   0.00006   0.00304  -0.00073   0.00354  -0.01160
   D36       -2.58307  -0.00020   0.01402  -0.00676   0.00589  -2.57718
   D37        1.63934  -0.00016   0.01124  -0.00242   0.00886   1.64820
   D38       -0.18748   0.00001   0.02080  -0.01132   0.00913  -0.17835
   D39        0.57158  -0.00026   0.00882  -0.00476   0.00314   0.57472
   D40       -1.48920  -0.00021   0.00604  -0.00043   0.00611  -1.48310
   D41        2.96717  -0.00005   0.01559  -0.00932   0.00638   2.97354
   D42       -1.06237   0.00019   0.00669  -0.00437   0.00240  -1.05997
   D43        3.09595  -0.00012   0.00709  -0.00682   0.00008   3.09603
   D44        1.06869   0.00021   0.00796  -0.00572   0.00235   1.07104
   D45        1.06229   0.00011   0.00636  -0.00621   0.00024   1.06253
   D46       -1.06257  -0.00020   0.00677  -0.00866  -0.00208  -1.06465
   D47       -3.08983   0.00013   0.00764  -0.00755   0.00019  -3.08964
   D48        3.13788   0.00004   0.00494  -0.00234   0.00269   3.14056
   D49        1.01301  -0.00026   0.00534  -0.00479   0.00037   1.01338
   D50       -1.01425   0.00007   0.00621  -0.00368   0.00264  -1.01161
   D51       -0.55038   0.00027   0.00027   0.03418   0.03404  -0.51634
   D52        2.58447   0.00048   0.01121   0.01874   0.02964   2.61411
   D53        1.57700   0.00004  -0.00107   0.03602   0.03497   1.61197
   D54       -1.57134   0.00025   0.00987   0.02059   0.03057  -1.54077
   D55       -2.68262   0.00012  -0.00141   0.03720   0.03545  -2.64717
   D56        0.45222   0.00034   0.00953   0.02177   0.03105   0.48328
   D57        3.13199   0.00041   0.00964  -0.01244  -0.00259   3.12940
   D58       -0.01662   0.00023   0.01061  -0.01637  -0.00578  -0.02240
   D59       -0.00377   0.00023   0.00014   0.00091   0.00121  -0.00255
   D60        3.13081   0.00005   0.00112  -0.00302  -0.00198   3.12883
   D61       -3.13441  -0.00035  -0.00843   0.01161   0.00299  -3.13142
   D62        0.00488  -0.00023  -0.01032   0.01297   0.00252   0.00740
   D63        0.00201  -0.00019  -0.00011  -0.00021  -0.00036   0.00165
   D64        3.14130  -0.00006  -0.00200   0.00115  -0.00084   3.14047
   D65        0.00421  -0.00019  -0.00013  -0.00130  -0.00164   0.00257
   D66       -3.13073  -0.00008  -0.00221   0.00044  -0.00206  -3.13279
   D67       -3.13085  -0.00002  -0.00104   0.00237   0.00132  -3.12953
   D68        0.01740   0.00008  -0.00312   0.00411   0.00090   0.01830
   D69        0.00057   0.00008   0.00003  -0.00060  -0.00066  -0.00009
   D70        3.13329   0.00011  -0.00228   0.00643   0.00425   3.13754
   D71       -3.13872  -0.00005   0.00193  -0.00196  -0.00018  -3.13890
   D72       -0.00600  -0.00001  -0.00038   0.00507   0.00473  -0.00127
   D73       -0.00288   0.00007   0.00006   0.00115   0.00139  -0.00149
   D74        3.13158  -0.00004   0.00216  -0.00068   0.00186   3.13344
   D75       -3.13533   0.00003   0.00247  -0.00611  -0.00367  -3.13901
   D76       -0.00087  -0.00008   0.00457  -0.00794  -0.00321  -0.00408
   D77        0.56057  -0.00017  -0.00574  -0.01040  -0.01631   0.54426
   D78        2.58578   0.00007  -0.01100  -0.00612  -0.01682   2.56896
   D79       -1.86445  -0.00023  -0.00821  -0.01195  -0.02031  -1.88475
   D80       -2.57279  -0.00004  -0.00824  -0.00826  -0.01683  -2.58961
   D81       -0.54757   0.00021  -0.01350  -0.00398  -0.01734  -0.56492
   D82        1.28539  -0.00010  -0.01071  -0.00981  -0.02083   1.26456
   D83       -2.34669   0.00044   0.00784   0.01989   0.02912  -2.31757
   D84        1.87129   0.00037   0.00730   0.02372   0.02989   1.90118
   D85       -0.21160   0.00031   0.00047   0.03056   0.03112  -0.18049
   D86        0.65235  -0.00001  -0.01467   0.01824   0.00473   0.65708
   D87       -1.41285  -0.00008  -0.01521   0.02208   0.00551  -1.40735
   D88        2.78744  -0.00014  -0.02204   0.02892   0.00673   2.79417
   D89        3.09559   0.00003   0.00488  -0.00380   0.00105   3.09664
   D90        1.04647   0.00005   0.00455  -0.00214   0.00244   1.04891
   D91       -1.07311   0.00010   0.00590  -0.00390   0.00200  -1.07111
   D92       -1.08054  -0.00006   0.00430  -0.00360   0.00066  -1.07988
   D93       -3.12967  -0.00003   0.00397  -0.00195   0.00205  -3.12762
   D94        1.03394   0.00002   0.00531  -0.00371   0.00161   1.03555
   D95        1.01190   0.00000   0.00484  -0.00385   0.00095   1.01285
   D96       -1.03722   0.00003   0.00451  -0.00220   0.00233  -1.03489
   D97        3.12638   0.00008   0.00585  -0.00396   0.00190   3.12828
   D98        0.96209  -0.00009  -0.00346   0.01249   0.00906   0.97115
   D99       -1.08812  -0.00008  -0.00325   0.01214   0.00883  -1.07930
   D100       3.08751  -0.00014  -0.00352   0.01268   0.00912   3.09664
   D101       3.08276   0.00005  -0.00223   0.01201   0.00985   3.09261
   D102       1.03254   0.00006  -0.00202   0.01165   0.00962   1.04216
   D103      -1.07501   0.00000  -0.00229   0.01219   0.00992  -1.06509
   D104      -1.15811   0.00007  -0.00201   0.01145   0.00946  -1.14866
   D105       3.07486   0.00007  -0.00180   0.01110   0.00922   3.08408
   D106       0.96731   0.00001  -0.00207   0.01164   0.00952   0.97683
   D107       1.51490   0.00009  -0.01521   0.03405   0.01876   1.53366
   D108      -1.58562   0.00002  -0.01585   0.03291   0.01720  -1.56841
   D109      -2.65278   0.00003  -0.01542   0.03427   0.01869  -2.63408
   D110       0.52989  -0.00004  -0.01606   0.03313   0.01714   0.54703
   D111      -0.60080   0.00014  -0.01451   0.03342   0.01886  -0.58194
   D112       2.58187   0.00007  -0.01515   0.03228   0.01730   2.59917
   D113      -0.88200   0.00004  -0.00470   0.00329  -0.00242  -0.88443
   D114       1.32982   0.00017   0.00041  -0.00350  -0.00167   1.32815
   D115      -2.90609  -0.00007   0.00561  -0.01171  -0.00587  -2.91197
   D116       2.31898   0.00006   0.00000   0.00542   0.00435   2.32333
   D117      -1.75239   0.00018   0.00510  -0.00138   0.00511  -1.74728
   D118       0.29488  -0.00005   0.01030  -0.00958   0.00090   0.29579
   D119       3.08581   0.00007  -0.00103   0.00252   0.00137   3.08718
   D120      -0.04133   0.00001   0.00147  -0.00024   0.00111  -0.04022
   D121      -0.01610  -0.00001  -0.00166   0.00141  -0.00013  -0.01623
   D122       3.13995  -0.00007   0.00084  -0.00136  -0.00040   3.13955
         Item               Value     Threshold  Converged?
 Maximum Force            0.002805     0.000450     NO 
 RMS     Force            0.000581     0.000300     NO 
 Maximum Displacement     0.082033     0.001800     NO 
 RMS     Displacement     0.017153     0.001200     NO 
 Predicted change in Energy=-1.191027D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062051    3.307727    1.827587
      2          6           0       -4.080047    2.593363    0.450879
      3          6           0       -2.723706    2.120062    0.004208
      4          6           0       -2.248857    0.875517   -0.376823
      5          7           0       -1.608676    2.968746   -0.087216
      6          6           0       -0.523263    2.256570   -0.501637
      7          7           0       -0.876994    0.965845   -0.688284
      8          6           0        4.112015    2.286958    2.563082
      9          6           0        4.765751    1.077550    1.853684
     10          6           0        3.904350    0.493986    0.763779
     11          6           0        2.529184    0.431441    0.595633
     12          7           0        4.428950   -0.133463   -0.377104
     13          6           0        3.410670   -0.546341   -1.184258
     14          7           0        2.229001   -0.216698   -0.622117
     15          1           0       -3.665197    2.654824    2.613660
     16          1           0       -5.080877    3.593350    2.108526
     17          1           0       -3.464332    4.228887    1.807904
     18          1           0       -4.748369    1.726540    0.494920
     19          1           0       -4.501302    3.269890   -0.306149
     20          1           0       -2.795665   -0.050701   -0.449281
     21          1           0       -1.613907    3.959717    0.130461
     22          1           0        0.459506    2.676859   -0.647083
     23          1           0        3.918096    3.106715    1.859722
     24          1           0        3.166989    2.005516    3.045900
     25          1           0        4.781077    2.666069    3.342264
     26          1           0        4.987233    0.297206    2.595860
     27          1           0        5.732591    1.383985    1.428882
     28          1           0        1.760455    0.793601    1.259152
     29          1           0        5.417715   -0.257454   -0.570780
     30          1           0        3.551939   -1.053429   -2.125609
     31          8           0        0.352697   -0.444788   -3.386462
     32          1           0        0.231137   -1.243505   -3.935822
     33          1           0        0.341600    0.366467   -3.931786
     34          6           0       -2.877936   -3.551923    2.497945
     35          1           0       -2.674863   -4.574342    2.840702
     36          1           0       -2.314328   -2.861564    3.139215
     37          1           0       -3.945180   -3.357622    2.652479
     38          6           0       -2.508306   -3.374653    1.010958
     39          1           0       -2.763726   -2.357398    0.681170
     40          1           0       -3.099789   -4.069187    0.398777
     41          6           0       -0.984618   -3.628334    0.768955
     42          1           0       -0.725211   -4.625163    1.145589
     43          1           0       -0.395939   -2.897255    1.334261
     44          6           0       -0.620611   -3.518861   -0.695554
     45          8           0       -0.294829   -2.398582   -1.248596
     46          7           0       -0.685753   -4.630582   -1.450277
     47          1           0       -0.496569   -4.597253   -2.447077
     48          1           0       -0.936745   -5.526696   -1.047113
     49         30           0        0.343616   -0.532796   -1.312718
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551116   0.000000
     3  C    2.554686   1.504390   0.000000
     4  C    3.750032   2.643737   1.385482   0.000000
     5  N    3.130563   2.556977   1.404249   2.208010   0.000000
     6  C    4.365001   3.697490   2.261960   2.213720   1.362740
     7  N    4.686001   3.769093   2.285194   1.409672   2.215458
     8  C    8.270326   8.465528   7.300875   7.148140   6.341548
     9  C    9.105189   9.083705   7.784560   7.363471   6.926546
    10  C    8.515419   8.261712   6.866746   6.269649   6.102630
    11  C    7.296239   6.955343   5.549241   4.896177   4.901641
    12  N    9.423351   8.973526   7.508946   6.753603   6.794164
    13  C    8.931215   8.285062   6.793580   5.890999   6.225205
    14  N    7.615770   6.989410   5.511991   4.615660   5.016068
    15  H    1.096214   2.203065   2.825174   3.756985   3.409187
    16  H    1.094767   2.179318   3.486400   4.645849   4.155429
    17  H    1.098267   2.212591   2.872105   4.182762   2.936477
    18  H    2.178804   1.095434   2.120122   2.780600   3.426314
    19  H    2.178807   1.099198   2.139690   3.288089   2.916489
    20  H    4.250517   3.074248   2.218794   1.078022   3.264521
    21  H    3.049383   2.837505   2.152190   3.189480   1.014610
    22  H    5.192925   4.671192   3.296521   3.263910   2.162413
    23  H    7.982742   8.137484   6.966344   6.929046   5.861298
    24  H    7.445741   7.720054   6.630634   6.505638   5.792341
    25  H    8.994825   9.321207   8.231799   8.152156   7.258229
    26  H    9.567811   9.596293   8.336549   7.844252   7.605395
    27  H    9.989733   9.935137   8.607001   8.198940   7.661868
    28  H    6.367537   6.164731   4.841703   4.331017   4.230249
    29  H   10.408104   9.968873   8.500937   7.752262   7.746765
    30  H    9.623943   8.842205   7.347849   6.358326   6.853093
    31  O    7.794721   6.603391   5.247796   4.191565   5.136557
    32  H    8.506588   7.249207   5.963935   4.827742   5.994976
    33  H    7.823907   6.611942   5.288029   4.428020   5.035489
    34  C    6.993304   6.587875   6.197897   5.316226   7.128338
    35  H    8.067075   7.685167   7.270704   6.343100   8.161350
    36  H    6.544849   6.332546   5.900208   5.131528   6.700769
    37  H    6.717216   6.346610   6.205672   5.474820   7.279293
    38  C    6.909067   6.196876   5.590334   4.478526   6.500310
    39  H    5.923982   5.127940   4.528524   3.440375   5.503850
    40  H    7.575375   6.734478   6.213206   5.076982   7.210555
    41  C    7.661608   6.956463   6.054199   4.816201   6.681612
    42  H    8.633097   7.990286   7.127047   5.907344   7.743886
    43  H    7.223956   6.670825   5.688674   4.538163   6.156403
    44  C    8.050593   7.116269   6.058889   4.697162   6.590553
    45  O    7.497787   6.491194   5.280824   3.911258   5.646521
    46  N    9.228246   8.204938   7.199999   5.823463   7.775571
    47  H    9.668202   8.540751   7.489411   6.108001   8.003129
    48  H    9.801962   8.835140   7.922842   6.569571   8.575863
    49  Zn   6.634834   5.696660   4.263850   3.095183   4.192147
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351271   0.000000
     8  C    5.556908   6.099748   0.000000
     9  C    5.908578   6.189883   1.547024   0.000000
    10  C    4.930693   5.019202   2.548600   1.506802   0.000000
    11  C    3.721899   3.679141   3.133553   2.646202   1.386819
    12  N    5.500198   5.427555   3.821462   2.560547   1.403749
    13  C    4.878330   4.573484   4.749950   3.701670   2.262930
    14  N    3.702232   3.324152   4.467608   3.773561   2.287482
    15  H    4.442457   4.639996   7.786072   8.610821   8.086366
    16  H    5.419574   5.691974   9.296373  10.166134   9.599412
    17  H    4.227754   4.855175   7.857635   8.812905   8.326893
    18  H    4.373280   4.119002   9.115798   9.632544   8.744199
    19  H    4.109724   4.311643   9.131697   9.764708   8.916579
    20  H    3.238835   2.184443   7.890186   7.984461   6.830696
    21  H    2.118906   3.190087   6.442201   7.209468   6.547026
    22  H    1.078719   2.171521   4.878320   5.230236   4.315370
    23  H    5.101415   5.836827   1.097416   2.199107   2.833308
    24  H    5.125038   5.601683   1.097906   2.199668   2.834872
    25  H    6.563482   7.151912   1.094758   2.177039   3.483558
    26  H    6.618093   6.754394   2.173980   1.099461   2.137259
    27  H    6.604848   6.952974   2.174405   1.099609   2.139375
    28  H    3.233577   3.283034   3.075741   3.076670   2.220686
    29  H    6.451381   6.413550   4.242637   2.843469   2.153134
    30  H    5.495511   5.075314   5.784089   4.674311   3.296552
    31  O    4.048068   3.283624   7.549304   7.017955   5.542567
    32  H    4.961176   4.081137   8.352313   7.711576   6.212698
    33  H    4.010785   3.516323   7.751620   7.317815   5.895573
    34  C    6.948422   5.879290   9.108029   8.959522   8.085549
    35  H    7.903288   6.810268   9.654855   9.395787   8.560817
    36  H    6.531386   5.600423   8.254520   8.203458   7.454822
    37  H    7.292264   6.266325   9.838072   9.807606   8.945233
    38  C    6.159465   4.938474   8.848253   8.569959   7.493305
    39  H    5.263782   4.059446   8.508081   8.358629   7.252617
    40  H    6.889443   5.610175   9.853675   9.511697   8.367421
    41  C    6.038157   4.820955   8.011569   7.509242   6.394963
    42  H    7.079010   5.886042   8.554849   7.948144   6.912618
    43  H    5.472535   4.386985   6.979091   6.535436   5.506219
    44  C    5.779505   4.492034   8.168476   7.525856   6.221565
    45  O    4.720229   3.460091   7.476860   6.878742   5.481761
    46  N    6.954076   5.651300   9.326199   8.556741   7.227191
    47  H    7.124629   5.846891   9.681585   8.853923   7.456433
    48  H    7.813305   6.502724   9.978811   9.195061   7.934995
    49  Zn   3.031483   2.031189   6.097021   5.672265   4.247935
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207815   0.000000
    13  C    2.213840   1.363400   0.000000
    14  N    1.411775   2.215115   1.349448   0.000000
    15  H    6.883765   9.068320   8.645203   7.311461   0.000000
    16  H    8.378517  10.512103  10.004291   8.683731   1.772044
    17  H    7.198085   9.279454   8.889403   7.621172   1.779680
    18  H    7.392577   9.404426   8.634555   7.328549   2.554219
    19  H    7.635296   9.557053   8.828024   7.586377   3.098816
    20  H    5.447781   7.225450   6.269326   5.030378   4.178224
    21  H    5.461714   7.316274   6.876003   5.725099   3.475171
    22  H    3.296940   4.871066   4.403061   3.391815   5.257956
    23  H    3.268653   3.970280   4.782062   4.478575   7.634065
    24  H    2.981328   4.229034   4.946271   4.390034   6.876569
    25  H    4.196257   4.668519   5.717254   5.526278   8.477649
    26  H    3.171897   3.055433   4.181676   4.269346   8.967899
    27  H    3.444338   2.695127   3.993241   4.363934   9.557047
    28  H    1.078128   3.264605   3.238658   2.186186   5.893772
    29  H    3.190409   1.015155   2.118500   3.189387  10.055909
    30  H    3.264357   2.161656   1.078534   2.170431   9.396747
    31  O    4.621900   5.076318   3.769777   3.348754   7.858278
    32  H    5.349818   5.614117   4.262226   4.003303   8.560029
    33  H    5.028645   5.439864   4.219161   3.854384   8.008362
    34  C    6.980180   8.564015   7.882811   6.851228   6.257546
    35  H    7.561765   8.974399   8.334195   7.418090   7.300216
    36  H    6.385397   8.079532   7.538453   6.464114   5.703647
    37  H    7.778496   9.470988   8.759702   7.662173   6.019088
    38  C    6.327333   7.781873   6.917557   5.922980   6.345207
    39  H    5.983296   7.602659   6.699471   5.586455   5.446975
    40  H    7.209697   8.530758   7.569843   6.654315   7.101952
    41  C    5.372021   6.544791   5.712467   4.888935   7.075770
    42  H    6.038441   7.004237   6.258633   5.593453   7.987300
    43  H    4.492452   5.817806   5.134200   4.231207   6.568904
    44  C    5.214715   6.087725   5.032488   4.362335   7.637722
    45  O    4.402869   5.310776   4.143146   3.394527   7.198146
    46  N    6.336059   6.894633   5.790723   5.353878   8.858319
    47  H    6.610675   6.962108   5.768112   5.472520   9.393822
    48  H    7.085949   7.637183   6.612319   6.196665   9.369257
    49  Zn   3.057493   4.210083   3.069773   2.032616   6.453522
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762810   0.000000
    18  H    2.489833   3.103936   0.000000
    19  H    2.504234   2.542479   1.756327   0.000000
    20  H    5.004366   4.884350   2.804131   3.735775   0.000000
    21  H    4.008347   2.512039   3.865845   3.000590   4.220913
    22  H    6.255333   4.881830   5.415648   5.007749   4.251453
    23  H    9.015555   7.467409   8.881170   8.695050   7.770158
    24  H    8.451461   7.102847   8.320951   8.463898   7.210934
    25  H    9.981989   8.531321   9.990016   9.991901   8.897397
    26  H   10.605135   9.354568  10.061754  10.358128   8.364653
    27  H   11.057771   9.634341  10.528065  10.549860   8.849688
    28  H    7.440689   6.276999   6.619608   6.913160   4.938605
    29  H   11.499035  10.231136  10.412550  10.530864   8.216880
    30  H   10.679230   9.623068   9.137314   9.319668   6.641357
    31  O    8.719242   7.962059   6.767618   6.844594   4.323716
    32  H    9.388652   8.751797   7.297130   7.479388   4.768677
    33  H    8.735067   7.896040   6.881374   6.710351   4.705774
    34  C    7.487291   7.833327   5.947504   7.552179   4.577277
    35  H    8.546121   8.898694   7.035853   8.646996   5.594811
    36  H    7.098030   7.305435   5.828168   7.365332   4.583659
    37  H    7.064115   7.648506   5.581118   7.279195   4.677395
    38  C    7.508385   7.704734   5.595207   7.060932   3.641912
    39  H    6.543542   6.718595   4.544452   5.971628   2.569005
    40  H    8.097063   8.424758   6.026401   7.504879   4.118242
    41  C    8.409906   8.304476   6.551000   7.817188   4.190877
    42  H    9.351098   9.291697   7.546741   8.871205   5.268405
    43  H    8.042144   7.773112   6.405280   7.588059   4.128265
    44  C    8.851010   8.624480   6.780106   7.829339   4.101176
    45  O    8.371366   7.956838   6.315892   7.121390   3.522163
    46  N    9.980744   9.840042   7.791126   8.847876   5.140917
    47  H   10.433378  10.237833   8.168446   9.083690   5.472492
    48  H   10.502720  10.474312   8.337612   9.520243   5.813734
    49  Zn   7.625950   6.849261   5.856659   6.240740   3.291356
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.559168   0.000000
    23  H    5.858414   4.293098   0.000000
    24  H    5.930907   4.628098   1.784326   0.000000
    25  H    7.272209   5.881410   1.771112   1.769023   0.000000
    26  H    7.941488   6.056380   3.094882   2.536561   2.492214
    27  H    7.892486   5.812622   2.538862   3.095701   2.492018
    28  H    4.762830   2.978735   3.219720   2.576732   4.119424
    29  H    8.229215   5.761931   4.412917   4.823606   4.925871
    30  H    7.543702   5.065987   5.772672   6.020784   6.726298
    31  O    5.969584   4.154550   7.269642   7.436365   8.635030
    32  H    6.856556   5.122227   8.130585   8.241347   9.431716
    33  H    5.765180   4.017597   7.337700   7.704376   8.826603
    34  C    7.976684   7.734821   9.535766   8.229611   9.901352
    35  H    9.016717   8.635325  10.169959   8.801356  10.405102
    36  H    7.488195   7.259776   8.723564   7.330894   8.996706
    37  H    8.083246   8.167211  10.210153   8.916332  10.625828
    38  C    7.440981   6.941024   9.166634   8.080605   9.749893
    39  H    6.444479   6.123498   8.711616   7.733068   9.446729
    40  H    8.169647   7.698802  10.142911   9.120405  10.776634
    41  C    7.640825   6.621641   8.401623   7.359387   8.915417
    42  H    8.690249   7.611620   9.047222   7.919994   9.397162
    43  H    7.067577   5.977312   7.411792   6.297724   7.860289
    44  C    7.589339   6.289353   8.427785   7.672232   9.150714
    45  O    6.638503   5.166327   7.597280   7.058538   8.514194
    46  N    8.783703   7.440124   9.592564   8.893651  10.300281
    47  H    9.006325   7.554255   9.868582   9.337613  10.682971
    48  H    9.583176   8.331138  10.322546   9.504084  10.912448
    49  Zn   5.108555   3.279998   6.007273   5.780313   7.182803
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760251   0.000000
    28  H    3.527789   4.019356   0.000000
    29  H    3.243543   2.606168   4.222430   0.000000
    30  H    5.116303   4.830179   4.251769   2.555815   0.000000
    31  O    7.603793   7.448168   5.009702   5.798066   3.492184
    32  H    8.225394   8.120945   5.785876   6.260703   3.786915
    33  H    8.012294   7.670390   5.398280   6.119851   3.947740
    34  C    8.757069   9.982347   6.475559   9.438667   8.304397
    35  H    9.082931  10.400970   7.140599   9.785885   8.708280
    36  H    7.974074   9.257582   5.787808   8.962697   8.087077
    37  H    9.651372  10.846164   7.192238  10.376138   9.184020
    38  C    8.495738   9.525318   5.971454   8.662600   7.207822
    39  H    8.413699   9.313668   5.543561   8.538918   7.033205
    40  H    9.449470  10.431162   6.928847   9.381750   7.727406
    41  C    7.376344   8.407124   5.227736   7.358505   5.965650
    42  H    7.678868   8.825719   5.962754   7.730352   6.461581
    43  H    6.385512   7.476420   4.275289   6.663055   5.563824
    44  C    7.539476   8.301464   5.299781   6.863944   5.053077
    45  O    7.067339   7.603057   4.550057   6.138161   4.168478
    46  N    8.534465   9.255253   6.538096   7.559767   5.586603
    47  H    8.913979   9.465764   6.920375   7.571863   5.390032
    48  H    9.070976   9.918070   7.248441   8.268674   6.428185
    49  Zn   6.126097   6.342828   3.221998   5.135442   3.350401
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976996   0.000000
    33  H    0.977566   1.613762   0.000000
    34  C    7.397130   7.509226   8.189056   0.000000
    35  H    8.062066   8.090772   8.909390   1.097297   0.000000
    36  H    7.452402   7.691141   8.214207   1.097942   1.775585
    37  H    7.963992   8.081882   8.694704   1.095738   1.769050
    38  C    6.008889   6.042927   6.822658   1.542460   2.194302
    39  H    5.469534   5.614853   6.192080   2.177293   3.096178
    40  H    6.275665   6.153722   7.090273   2.173312   2.529573
    41  C    5.402858   5.412984   6.309854   2.565131   2.836194
    42  H    6.259146   6.178264   7.199597   2.759517   2.584015
    43  H    5.372176   5.558946   6.239158   2.818343   3.205539
    44  C    4.199791   4.049945   5.147312   3.910888   4.223636
    45  O    2.967671   2.971872   3.905131   4.694593   5.207769
    46  N    4.727374   4.300106   5.673080   4.643020   4.729929
    47  H    4.341275   3.740795   5.248372   5.587205   5.718924
    48  H    5.741168   5.296632   6.684675   4.498376   4.363845
    49  Zn   2.075631   2.720006   2.769151   5.832210   6.534233
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772755   0.000000
    38  C    2.197809   2.181625   0.000000
    39  H    2.549142   2.506460   1.099457   0.000000
    40  H    3.096013   2.510016   1.098633   1.767174   0.000000
    41  C    2.823862   3.519357   1.563504   2.188198   2.192107
    42  H    3.100019   3.774331   2.182047   3.084475   2.550580
    43  H    2.634265   3.814020   2.189641   2.514833   3.091821
    44  C    4.243368   4.721025   2.548798   2.799519   2.765275
    45  O    4.852382   5.428002   3.310254   3.133871   3.656852
    46  N    5.181228   5.392300   3.310096   3.745451   3.092206
    47  H    6.125644   6.279735   4.183281   4.465745   3.892878
    48  H    5.150340   5.238563   3.367009   4.045896   2.982229
    49  Zn   5.683971   6.488158   4.648556   4.118293   5.224205
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096728   0.000000
    43  H    1.095714   1.769091   0.000000
    44  C    1.513035   2.150501   2.134718   0.000000
    45  O    2.461425   3.297729   2.632498   1.291130   0.000000
    46  N    2.453327   2.596172   3.292729   1.345278   2.274934
    47  H    3.394092   3.600042   4.147123   2.060618   2.512213
    48  H    2.627580   2.380221   3.588506   2.062750   3.199649
    49  Zn   3.959789   4.892150   3.625480   3.198001   1.973038
                   46         47         48         49
    46  N    0.000000
    47  H    1.015140   0.000000
    48  H    1.014179   1.737100   0.000000
    49  Zn   4.227336   4.302615   5.162258   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.539948   -4.481032    0.958035
      2          6           0        3.659362   -3.491985   -0.230867
      3          6           0        2.391667   -2.729853   -0.505264
      4          6           0        2.117353   -1.374256   -0.586926
      5          7           0        1.155196   -3.356465   -0.729783
      6          6           0        0.193213   -2.412830   -0.932768
      7          7           0        0.745934   -1.182501   -0.850772
      8          6           0       -4.361392   -2.408353    2.250750
      9          6           0       -4.820727   -0.986780    1.848973
     10          6           0       -3.886969   -0.316137    0.874918
     11          6           0       -2.520840   -0.429367    0.664832
     12          7           0       -4.315015    0.620254   -0.079264
     13          6           0       -3.251062    1.040089   -0.821291
     14          7           0       -2.131989    0.417615   -0.395604
     15          1           0        3.258683   -3.964733    1.883243
     16          1           0        4.502825   -4.974140    1.126046
     17          1           0        2.803297   -5.272496    0.765371
     18          1           0        4.457293   -2.769045   -0.029268
     19          1           0        3.961214   -4.041184   -1.133918
     20          1           0        2.803753   -0.549799   -0.480827
     21          1           0        1.004762   -4.359859   -0.732197
     22          1           0       -0.845074   -2.635118   -1.122985
     23          1           0       -4.306276   -3.072551    1.378899
     24          1           0       -3.379522   -2.388452    2.741600
     25          1           0       -5.075451   -2.842965    2.957663
     26          1           0       -4.908982   -0.364891    2.751348
     27          1           0       -5.827604   -1.040213    1.410244
     28          1           0       -1.813737   -1.042296    1.200261
     29          1           0       -5.273145    0.933814   -0.198453
     30          1           0       -3.318068    1.757829   -1.623536
     31          8           0       -0.267190    0.959784   -3.123741
     32          1           0       -0.024993    1.831732   -3.491937
     33          1           0       -0.389853    0.296911   -3.831687
     34          6           0        3.466767    2.160141    3.147961
     35          1           0        3.431710    3.100500    3.712369
     36          1           0        2.806168    1.439985    3.648421
     37          1           0        4.490866    1.775470    3.210352
     38          6           0        3.060855    2.373980    1.675313
     39          1           0        3.148525    1.427718    1.122403
     40          1           0        3.749889    3.087472    1.202920
     41          6           0        1.594811    2.905037    1.560256
     42          1           0        1.500363    3.821899    2.154608
     43          1           0        0.902334    2.166251    1.978899
     44          6           0        1.205418    3.178363    0.123962
     45          8           0        0.700995    2.271101   -0.643794
     46          7           0        1.439883    4.405758   -0.374337
     47          1           0        1.239218    4.622496   -1.345556
     48          1           0        1.833555    5.141600    0.201962
     49         30           0       -0.226356    0.585742   -1.082498
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1983610      0.1657592      0.1211402
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1921.4061518754 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12374 LenP2D=   47478.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000621    0.000043   -0.000486 Ang=   0.09 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09023147     A.U. after   10 cycles
            NFock= 10  Conv=0.34D-08     -V/T= 1.9596
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12374 LenP2D=   47478.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000238301    0.000001004   -0.000241817
      3        6           0.000425253    0.000181842    0.000329867
      4        6           0.000005200   -0.000356620   -0.000157702
      5        7          -0.000365612    0.000056934   -0.000060935
      6        6          -0.000412571   -0.000384120    0.000460510
      7        7          -0.000244047    0.000139638   -0.000035638
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000446777    0.000077514    0.000176846
     10        6          -0.000599286    0.000885637   -0.001038016
     11        6           0.000315096    0.000231447   -0.000253857
     12        7           0.000034308   -0.000131714    0.000391185
     13        6          -0.000382459   -0.000433560   -0.000136417
     14        7           0.000597737   -0.000239170    0.000575206
     15        1           0.000043080    0.000105355   -0.000086709
     16        1          -0.000010742   -0.000001758   -0.000027273
     17        1           0.000001624    0.000042602    0.000164123
     18        1           0.000167208   -0.000019962   -0.000121827
     19        1          -0.000062347    0.000036827   -0.000028969
     20        1           0.000068456    0.000144398    0.000036218
     21        1           0.000106115   -0.000114519   -0.000046619
     22        1          -0.000157897    0.000020254   -0.000011135
     23        1           0.000052839   -0.000658179    0.000239190
     24        1           0.000573626    0.000450154    0.000205512
     25        1          -0.000286212   -0.000283858    0.000207726
     26        1           0.000205369    0.000252962    0.000028868
     27        1          -0.000629664   -0.000246962    0.000050376
     28        1           0.000193186   -0.000009530   -0.000475852
     29        1          -0.000179974    0.000192484    0.000019746
     30        1          -0.000056364    0.000149982    0.000139751
     31        8           0.000572764    0.000051834   -0.000314449
     32        1          -0.000477767    0.000329840    0.000253487
     33        1           0.000021408   -0.000683457    0.000438929
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000041058    0.000224484   -0.000133090
     36        1          -0.000082101   -0.000109632   -0.000137550
     37        1           0.000011249   -0.000048424   -0.000035755
     38        6          -0.000134704    0.000292893    0.000055702
     39        1           0.000050494   -0.000123973   -0.000074053
     40        1           0.000131706    0.000077714    0.000112179
     41        6           0.000135001    0.000019944    0.000102487
     42        1          -0.000026032   -0.000010388   -0.000019704
     43        1          -0.000199246   -0.000002924    0.000015536
     44        6          -0.000272462   -0.000365828   -0.000006892
     45        8           0.000207225   -0.000041131   -0.000261183
     46        7           0.000014416    0.000211303    0.000023324
     47        1           0.000005004   -0.000021641    0.000056948
     48        1           0.000017946    0.000021424   -0.000015135
     49       30           0.000089512    0.000708500   -0.000077397
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001038016 RMS     0.000266098

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000812277 RMS     0.000194924
 Search for a local minimum.
 Step number  25 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   22   24   25
 DE= -1.82D-04 DEPred=-1.19D-04 R= 1.53D+00
 TightC=F SS=  1.41D+00  RLast= 1.25D-01 DXNew= 2.5227D+00 3.7512D-01
 Trust test= 1.53D+00 RLast= 1.25D-01 DXMaxT set to 1.50D+00
 ITU=  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---    0.00028   0.00139   0.00201   0.00228   0.00232
     Eigenvalues ---    0.00241   0.00259   0.00572   0.00678   0.00778
     Eigenvalues ---    0.00894   0.01492   0.01567   0.01746   0.01904
     Eigenvalues ---    0.01936   0.01955   0.02062   0.02098   0.02244
     Eigenvalues ---    0.02308   0.02354   0.02413   0.02714   0.03203
     Eigenvalues ---    0.03471   0.03593   0.03687   0.03848   0.04021
     Eigenvalues ---    0.04066   0.04280   0.04457   0.04622   0.04806
     Eigenvalues ---    0.04898   0.05280   0.05346   0.05352   0.05366
     Eigenvalues ---    0.05395   0.05418   0.05489   0.05556   0.05598
     Eigenvalues ---    0.06904   0.07829   0.08056   0.09143   0.09548
     Eigenvalues ---    0.09583   0.11069   0.11919   0.12073   0.12623
     Eigenvalues ---    0.12883   0.12928   0.13310   0.14394   0.14747
     Eigenvalues ---    0.15645   0.15872   0.15968   0.15995   0.15999
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16005   0.16011   0.16019   0.16026   0.16042
     Eigenvalues ---    0.16078   0.16144   0.16172   0.16571   0.17502
     Eigenvalues ---    0.20552   0.21957   0.22194   0.22298   0.22992
     Eigenvalues ---    0.23227   0.23626   0.23888   0.24664   0.25128
     Eigenvalues ---    0.25197   0.25770   0.27426   0.27772   0.27826
     Eigenvalues ---    0.28551   0.30405   0.32031   0.32240   0.33459
     Eigenvalues ---    0.33590   0.33848   0.33869   0.33874   0.33914
     Eigenvalues ---    0.33959   0.33970   0.33980   0.34047   0.34069
     Eigenvalues ---    0.34163   0.34173   0.34184   0.34197   0.34257
     Eigenvalues ---    0.34271   0.36203   0.36323   0.36429   0.36713
     Eigenvalues ---    0.39575   0.40252   0.42715   0.43232   0.44959
     Eigenvalues ---    0.45064   0.45143   0.45172   0.45299   0.45558
     Eigenvalues ---    0.50277   0.50926   0.51347   0.51958   0.53620
     Eigenvalues ---    0.54277   0.56433   0.699361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    25   24   23   22   21
 RFO step:  Lambda=-4.47741636D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.38669   -0.28821    1.17993   -3.67602    2.39760
 Iteration  1 RMS(Cart)=  0.03790356 RMS(Int)=  0.00097109
 Iteration  2 RMS(Cart)=  0.00112672 RMS(Int)=  0.00074411
 New curvilinear step failed, DQL= 5.76D-06 SP=-1.49D-01.
 ITry= 1 IFail=1 DXMaxC= 1.97D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03714262 RMS(Int)=  0.00095861
 Iteration  2 RMS(Cart)=  0.00109047 RMS(Int)=  0.00074510
 New curvilinear step failed, DQL= 5.27D-06 SP=-1.66D-01.
 ITry= 2 IFail=1 DXMaxC= 1.89D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03642392 RMS(Int)=  0.00094806
 Iteration  2 RMS(Cart)=  0.00106591 RMS(Int)=  0.00074605
 New curvilinear step failed, DQL= 4.87D-06 SP=-1.85D-01.
 ITry= 3 IFail=1 DXMaxC= 1.81D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03575040 RMS(Int)=  0.00093920
 Iteration  2 RMS(Cart)=  0.00103696 RMS(Int)=  0.00074696
 New curvilinear step failed, DQL= 4.53D-06 SP=-2.03D-01.
 ITry= 4 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03512448 RMS(Int)=  0.00093209
 Iteration  2 RMS(Cart)=  0.00101325 RMS(Int)=  0.00074783
 New curvilinear step failed, DQL= 4.24D-06 SP=-2.21D-01.
 ITry= 5 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03454859 RMS(Int)=  0.00092665
 Iteration  2 RMS(Cart)=  0.00099335 RMS(Int)=  0.00074866
 New curvilinear step failed, DQL= 4.02D-06 SP=-2.40D-01.
 ITry= 6 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03402581 RMS(Int)=  0.00092279
 Iteration  2 RMS(Cart)=  0.00097513 RMS(Int)=  0.00074945
 New curvilinear step failed, DQL= 3.84D-06 SP=-2.57D-01.
 ITry= 7 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03355807 RMS(Int)=  0.00092047
 Iteration  2 RMS(Cart)=  0.00096061 RMS(Int)=  0.00075019
 New curvilinear step failed, DQL= 3.70D-06 SP=-2.72D-01.
 ITry= 8 IFail=1 DXMaxC= 1.52D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03314791 RMS(Int)=  0.00091960
 Iteration  2 RMS(Cart)=  0.00094903 RMS(Int)=  0.00075089
 New curvilinear step failed, DQL= 3.61D-06 SP=-2.85D-01.
 ITry= 9 IFail=1 DXMaxC= 1.54D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03279746 RMS(Int)=  0.00092009
 Iteration  2 RMS(Cart)=  0.00094031 RMS(Int)=  0.00075155
 New curvilinear step failed, DQL= 3.55D-06 SP=-2.97D-01.
 ITry=10 IFail=1 DXMaxC= 1.57D-01 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00758073 RMS(Int)=  0.01476794 XScale=  5.00514232
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00757987 RMS(Int)=  0.01109004 XScale=  2.50301792
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00757684 RMS(Int)=  0.00742079 XScale=  1.66889268
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00757068 RMS(Int)=  0.00377845 XScale=  1.25165718
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00756103 RMS(Int)=  0.00075694 XScale=  1.00089176
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00040414 RMS(Int)=  0.00072289 XScale=  1.00037376
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000328 RMS(Int)=  0.00072287 XScale=  1.00046756
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00000328 RMS(Int)=  0.00072286 XScale=  1.00056154
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00000328 RMS(Int)=  0.00072286 XScale=  1.00065575
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00000328 RMS(Int)=  0.00072286 XScale=  1.00075026
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00000330 RMS(Int)=  0.00072286 XScale=  1.00084518
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00000020 RMS(Int)=  0.00072286 XScale=  1.00084530
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000000 RMS(Int)=  0.00072286 XScale=  1.00084525
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00004558 RMS(Int)=  0.00006294 XScale=  5.04641243
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00004561 RMS(Int)=  0.00004773 XScale=  2.52328429
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00004565 RMS(Int)=  0.00003280 XScale=  1.68224321
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00004571 RMS(Int)=  0.00001883 XScale=  1.26172301
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00004585 RMS(Int)=  0.00001067 XScale=  1.00940693
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000093 RMS(Int)=  0.00001067 XScale=  1.00941440
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67616  -0.00007  -0.00001   0.00000   0.00000  -7.67617
    Y1        6.25070   0.00010  -0.00001   0.00000   0.00000   6.25070
    Z1        3.45364   0.00006   0.00000   0.00000   0.00000   3.45364
    X8        7.77058   0.00038   0.00001   0.00000   0.00000   7.77058
    Y8        4.32172   0.00031   0.00001   0.00000   0.00000   4.32172
    Z8        4.84352   0.00039   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851  -0.00012  -0.00001   0.00000   0.00000  -5.43851
   Y34       -6.71216   0.00021   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00016   0.00000   0.00000   0.00000   4.72043
    R1        2.93119   0.00002   0.00085  -0.00002   0.00073   2.93192
    R2        2.07154  -0.00011  -0.00009  -0.00012  -0.00021   2.07133
    R3        2.06881   0.00000   0.00006  -0.00005   0.00002   2.06883
    R4        2.07542   0.00003  -0.00026   0.00006  -0.00019   2.07523
    R5        2.84288  -0.00050  -0.00081  -0.00040  -0.00055   2.84233
    R6        2.07007  -0.00009  -0.00008  -0.00001  -0.00009   2.06998
    R7        2.07718   0.00007  -0.00012   0.00010  -0.00002   2.07716
    R8        2.61818   0.00005   0.00038   0.00030   0.00031   2.61849
    R9        2.65365  -0.00059  -0.00168  -0.00022  -0.00127   2.65238
   R10        2.66389  -0.00030   0.00003  -0.00011  -0.00026   2.66364
   R11        2.03717  -0.00016  -0.00052   0.00007  -0.00045   2.03671
   R12        2.57521  -0.00034  -0.00049  -0.00023   0.00017   2.57538
   R13        1.91734  -0.00012  -0.00036   0.00004  -0.00032   1.91701
   R14        2.55353  -0.00031  -0.00062   0.00008  -0.00058   2.55295
   R15        2.03848  -0.00013  -0.00015  -0.00016  -0.00031   2.03817
   R16        3.83839  -0.00007  -0.00082   0.00271   0.00227   3.84066
   R17        2.92345  -0.00049  -0.00280   0.00033  -0.00281   2.92064
   R18        2.07382  -0.00065  -0.00119  -0.00030  -0.00148   2.07233
   R19        2.07474  -0.00052  -0.00150  -0.00034  -0.00184   2.07290
   R20        2.06879  -0.00013  -0.00017  -0.00024  -0.00041   2.06838
   R21        2.84744   0.00009  -0.00166   0.00009  -0.00091   2.84654
   R22        2.07768  -0.00012  -0.00136  -0.00019  -0.00156   2.07612
   R23        2.07796  -0.00064  -0.00091  -0.00033  -0.00124   2.07672
   R24        2.62071  -0.00067  -0.00201  -0.00048  -0.00100   2.61971
   R25        2.65270  -0.00030   0.00010   0.00007  -0.00028   2.65242
   R26        2.66787  -0.00062  -0.00146   0.00012  -0.00028   2.66759
   R27        2.03737  -0.00043  -0.00101  -0.00011  -0.00112   2.03625
   R28        2.57645  -0.00002   0.00030  -0.00022  -0.00067   2.57578
   R29        1.91837  -0.00020  -0.00048  -0.00014  -0.00062   1.91774
   R30        2.55009  -0.00045  -0.00097  -0.00001  -0.00103   2.54906
   R31        2.03813  -0.00020  -0.00066   0.00006  -0.00060   2.03754
   R32        3.84109  -0.00019  -0.00374   0.00096  -0.00182   3.83927
   R33        1.84626  -0.00035   0.00013  -0.00057  -0.00044   1.84582
   R34        1.84733  -0.00081  -0.00057  -0.00091  -0.00148   1.84585
   R35        3.92237  -0.00039  -0.00613   0.00004  -0.00609   3.91628
   R36        2.07359  -0.00024  -0.00059  -0.00019  -0.00078   2.07281
   R37        2.07481  -0.00019  -0.00062  -0.00002  -0.00064   2.07417
   R38        2.07065  -0.00002  -0.00008  -0.00004  -0.00012   2.07052
   R39        2.91483  -0.00015  -0.00068  -0.00025  -0.00090   2.91393
   R40        2.07767  -0.00010  -0.00024  -0.00001  -0.00026   2.07742
   R41        2.07612  -0.00018  -0.00075  -0.00003  -0.00078   2.07534
   R42        2.95460  -0.00013  -0.00017  -0.00030  -0.00024   2.95435
   R43        2.07252   0.00000   0.00018  -0.00001   0.00017   2.07269
   R44        2.07060  -0.00010  -0.00026  -0.00013  -0.00039   2.07021
   R45        2.85922   0.00002  -0.00019  -0.00011  -0.00026   2.85896
   R46        2.43988   0.00014   0.00126  -0.00005   0.00130   2.44118
   R47        2.54221  -0.00021  -0.00069  -0.00015  -0.00084   2.54137
   R48        3.72850   0.00007   0.00013   0.00154   0.00166   3.73016
   R49        1.91834  -0.00006  -0.00010  -0.00002  -0.00012   1.91822
   R50        1.91652  -0.00003   0.00006   0.00000   0.00006   1.91658
    A1        1.94588  -0.00002  -0.00022   0.00001  -0.00020   1.94568
    A2        1.91466  -0.00007   0.00001  -0.00032  -0.00031   1.91435
    A3        1.95701   0.00024  -0.00045  -0.00005  -0.00049   1.95652
    A4        1.88418   0.00004   0.00016   0.00007   0.00024   1.88442
    A5        1.89165  -0.00013  -0.00018  -0.00009  -0.00027   1.89138
    A6        1.86738  -0.00007   0.00071   0.00039   0.00111   1.86850
    A7        1.98009  -0.00001  -0.00067   0.00011   0.00098   1.98107
    A8        1.91328   0.00013   0.00028   0.00071   0.00050   1.91378
    A9        1.90950  -0.00001  -0.00029   0.00000  -0.00065   1.90885
   A10        1.88919  -0.00017   0.00024  -0.00067  -0.00088   1.88831
   A11        1.91206   0.00008   0.00068  -0.00028  -0.00010   1.91196
   A12        1.85553  -0.00001  -0.00023   0.00013   0.00009   1.85562
   A13        2.30942  -0.00009  -0.00022  -0.00036  -0.00161   2.30781
   A14        2.14729  -0.00015   0.00023  -0.00062   0.00108   2.14837
   A15        1.82641   0.00024  -0.00014   0.00098   0.00054   1.82695
   A16        1.91425  -0.00022   0.00018  -0.00089  -0.00031   1.91394
   A17        2.23499   0.00009  -0.00074   0.00044  -0.00051   2.23447
   A18        2.13392   0.00013   0.00056   0.00046   0.00083   2.13475
   A19        1.91389  -0.00021   0.00013  -0.00076  -0.00053   1.91336
   A20        2.18001   0.00021   0.00029   0.00067   0.00091   2.18092
   A21        2.18926   0.00000  -0.00042   0.00010  -0.00036   2.18889
   A22        1.90995   0.00026   0.00065   0.00040   0.00056   1.91051
   A23        2.16885  -0.00020  -0.00054  -0.00054  -0.00084   2.16801
   A24        2.20437  -0.00006  -0.00009   0.00013   0.00029   2.20466
   A25        1.86026  -0.00007  -0.00083   0.00027  -0.00025   1.86001
   A26        2.22114   0.00001  -0.00261  -0.00044  -0.00427   2.21688
   A27        2.20174   0.00006   0.00083   0.00016   0.00450   2.20624
   A28        1.94415  -0.00033   0.00068  -0.00106  -0.00037   1.94378
   A29        1.94442   0.00061  -0.00088   0.00195   0.00107   1.94549
   A30        1.91648  -0.00002  -0.00002  -0.00001  -0.00003   1.91645
   A31        1.89784  -0.00007   0.00052   0.00011   0.00064   1.89847
   A32        1.88124   0.00026  -0.00076  -0.00057  -0.00133   1.87991
   A33        1.87740  -0.00046   0.00045  -0.00049  -0.00004   1.87736
   A34        1.97455   0.00028  -0.00052  -0.00078   0.00044   1.97499
   A35        1.90757  -0.00043   0.00041  -0.00022  -0.00011   1.90746
   A36        1.90799   0.00028   0.00032   0.00095   0.00059   1.90859
   A37        1.90557   0.00021  -0.00001   0.00087   0.00033   1.90590
   A38        1.90831  -0.00036  -0.00019  -0.00080  -0.00153   1.90678
   A39        1.85610   0.00000   0.00001   0.00003   0.00027   1.85637
   A40        2.30775   0.00019  -0.00022  -0.00109   0.00112   2.30887
   A41        2.14998  -0.00021  -0.00023   0.00064  -0.00165   2.14833
   A42        1.82541   0.00002   0.00006   0.00044   0.00051   1.82592
   A43        1.91360   0.00004   0.00077  -0.00081  -0.00061   1.91299
   A44        2.23605   0.00015  -0.00044   0.00013  -0.00004   2.23601
   A45        2.13349  -0.00019  -0.00032   0.00064   0.00060   2.13409
   A46        1.91495  -0.00002  -0.00083   0.00023  -0.00035   1.91460
   A47        2.18175  -0.00005   0.00041  -0.00004   0.00024   2.18199
   A48        2.18648   0.00007   0.00042  -0.00018   0.00011   2.18659
   A49        1.91072  -0.00028   0.00014  -0.00078   0.00000   1.91072
   A50        2.16671   0.00017   0.00050   0.00048   0.00069   2.16740
   A51        2.20574   0.00011  -0.00069   0.00031  -0.00068   2.20507
   A52        1.86009   0.00024  -0.00016   0.00093   0.00045   1.86054
   A53        2.16722  -0.00009  -0.00214   0.00006   0.00163   2.16885
   A54        2.25585  -0.00015   0.00213  -0.00099  -0.00208   2.25378
   A55        1.94267   0.00002  -0.00003  -0.00006   0.00301   1.94568
   A56        2.12536  -0.00010  -0.00878  -0.00238  -0.00809   2.11727
   A57        2.20492   0.00005  -0.00468   0.00202   0.00041   2.20533
   A58        1.88433   0.00004   0.00028  -0.00017   0.00011   1.88445
   A59        1.87698   0.00006   0.00032  -0.00055  -0.00023   1.87675
   A60        1.94321  -0.00011   0.00052  -0.00001   0.00050   1.94371
   A61        1.88190   0.00004   0.00025  -0.00003   0.00023   1.88213
   A62        1.94742  -0.00002  -0.00089   0.00061  -0.00028   1.94714
   A63        1.92728   0.00000  -0.00043   0.00011  -0.00032   1.92696
   A64        1.91753   0.00017   0.00045   0.00087   0.00119   1.91873
   A65        1.91294   0.00001  -0.00068   0.00039  -0.00043   1.91251
   A66        1.94346  -0.00020  -0.00003  -0.00050  -0.00006   1.94341
   A67        1.86785  -0.00004  -0.00065  -0.00033  -0.00090   1.86694
   A68        1.90720   0.00005   0.00092  -0.00001   0.00077   1.90797
   A69        1.91330   0.00001  -0.00004  -0.00043  -0.00060   1.91270
   A70        1.90162  -0.00002  -0.00007  -0.00044  -0.00035   1.90127
   A71        1.91289  -0.00010  -0.00015  -0.00040  -0.00037   1.91252
   A72        1.95253  -0.00002   0.00022   0.00013  -0.00022   1.95231
   A73        1.87778   0.00004   0.00016   0.00023   0.00030   1.87808
   A74        1.91905  -0.00003  -0.00025   0.00007   0.00000   1.91905
   A75        1.89848   0.00013   0.00005   0.00041   0.00066   1.89914
   A76        2.13896   0.00008  -0.00050   0.00001  -0.00036   2.13860
   A77        2.06188   0.00005   0.00078   0.00014   0.00089   2.06278
   A78        2.08168  -0.00012  -0.00024  -0.00012  -0.00044   2.08124
   A79        2.11148   0.00002   0.00045   0.00000   0.00045   2.11194
   A80        2.11665   0.00000  -0.00007   0.00004  -0.00003   2.11662
   A81        2.05497  -0.00001  -0.00041  -0.00003  -0.00044   2.05453
   A82        1.91582   0.00012   0.00158   0.00217   0.00634   1.92216
   A83        1.85302   0.00027   0.00035   0.00496   0.00500   1.85802
   A84        2.08663  -0.00018   0.00146  -0.00111  -0.00175   2.08488
   A85        1.90583  -0.00016  -0.00083  -0.00254  -0.00365   1.90218
   A86        2.02213   0.00014   0.00062  -0.00086  -0.00027   2.02185
   A87        1.64485  -0.00024  -0.00570  -0.00299  -0.00788   1.63697
   A88        2.80993   0.00008  -0.00694  -0.00497  -0.01145   2.79848
   A89        3.44522   0.00014  -0.00193   0.00410   0.00306   3.44828
    D1       -1.02013   0.00009  -0.00056  -0.00307  -0.00358  -1.02371
    D2        1.09392  -0.00005  -0.00045  -0.00334  -0.00368   1.09024
    D3        3.12230   0.00000  -0.00073  -0.00278  -0.00366   3.11864
    D4       -3.10635   0.00009  -0.00063  -0.00296  -0.00355  -3.10990
    D5       -0.99230  -0.00004  -0.00052  -0.00323  -0.00365  -0.99595
    D6        1.03608   0.00001  -0.00081  -0.00267  -0.00362   1.03246
    D7        1.10455   0.00007  -0.00126  -0.00321  -0.00442   1.10013
    D8       -3.06459  -0.00006  -0.00115  -0.00348  -0.00453  -3.06911
    D9       -1.03620  -0.00001  -0.00143  -0.00292  -0.00450  -1.04070
   D10        2.17593   0.00002  -0.02585  -0.00355  -0.02933   2.14661
   D11       -0.95112  -0.00007  -0.02691  -0.00362  -0.03090  -0.98202
   D12        0.04840  -0.00001  -0.02597  -0.00404  -0.02998   0.01842
   D13       -3.07865  -0.00010  -0.02704  -0.00411  -0.03156  -3.11021
   D14       -1.96792   0.00005  -0.02620  -0.00368  -0.02955  -1.99747
   D15        1.18822  -0.00003  -0.02726  -0.00375  -0.03113   1.15709
   D16       -3.12598  -0.00014  -0.00059  -0.00077  -0.00198  -3.12796
   D17        0.02229  -0.00004  -0.00133  -0.00119  -0.00222   0.02008
   D18        0.00301  -0.00007   0.00031  -0.00071  -0.00060   0.00241
   D19       -3.13190   0.00003  -0.00043  -0.00114  -0.00084  -3.13274
   D20        3.12880   0.00008  -0.00122   0.00191   0.00106   3.12986
   D21       -0.00504   0.00006  -0.00156   0.00023  -0.00096  -0.00600
   D22       -0.00168   0.00002  -0.00207   0.00186  -0.00013  -0.00181
   D23       -3.13553   0.00000  -0.00241   0.00018  -0.00215  -3.13767
   D24       -0.00329   0.00010   0.00154  -0.00067   0.00112  -0.00217
   D25       -3.13620   0.00009   0.00103  -0.00045   0.00314  -3.13306
   D26        3.13209   0.00001   0.00221  -0.00027   0.00134   3.13343
   D27       -0.00083   0.00000   0.00171  -0.00005   0.00336   0.00253
   D28       -0.00033   0.00004   0.00315  -0.00237   0.00085   0.00052
   D29       -3.13683  -0.00005  -0.00175  -0.00092  -0.00226  -3.13909
   D30        3.13347   0.00007   0.00349  -0.00068   0.00288   3.13635
   D31       -0.00303  -0.00002  -0.00141   0.00078  -0.00023  -0.00326
   D32        0.00218  -0.00009  -0.00285   0.00185  -0.00119   0.00099
   D33        3.13522  -0.00008  -0.00652   0.00163  -0.00325   3.13197
   D34        3.13855   0.00001   0.00217   0.00035   0.00200   3.14054
   D35       -0.01160   0.00001  -0.00150   0.00013  -0.00006  -0.01166
   D36       -2.57718  -0.00018   0.01678   0.00348   0.01895  -2.55823
   D37        1.64820  -0.00021   0.01442   0.00258   0.01712   1.66531
   D38       -0.17835  -0.00001   0.02117   0.00348   0.02432  -0.15403
   D39        0.57472  -0.00019   0.01856   0.00374   0.02139   0.59610
   D40       -1.48310  -0.00022   0.01619   0.00284   0.01956  -1.46354
   D41        2.97354  -0.00002   0.02295   0.00374   0.02676   3.00030
   D42       -1.05997   0.00008   0.00886  -0.00763   0.00131  -1.05866
   D43        3.09603  -0.00006   0.00890  -0.00806   0.00067   3.09670
   D44        1.07104   0.00002   0.00849  -0.00851   0.00008   1.07111
   D45        1.06253   0.00019   0.00940  -0.00686   0.00262   1.06516
   D46       -1.06465   0.00005   0.00945  -0.00729   0.00198  -1.06267
   D47       -3.08964   0.00013   0.00903  -0.00774   0.00139  -3.08825
   D48        3.14056  -0.00002   0.00939  -0.00624   0.00323  -3.13940
   D49        1.01338  -0.00016   0.00943  -0.00667   0.00258   1.01596
   D50       -1.01161  -0.00008   0.00901  -0.00712   0.00199  -1.00962
   D51       -0.51634   0.00028   0.08243   0.00992   0.09197  -0.42436
   D52        2.61411   0.00055   0.08053   0.00993   0.09016   2.70426
   D53        1.61197   0.00007   0.08262   0.00974   0.09237   1.70434
   D54       -1.54077   0.00034   0.08072   0.00974   0.09055  -1.45022
   D55       -2.64717  -0.00001   0.08252   0.00982   0.09202  -2.55515
   D56        0.48328   0.00026   0.08062   0.00982   0.09020   0.57348
   D57        3.12940   0.00044  -0.00059   0.00057   0.00009   3.12949
   D58       -0.02240   0.00031   0.00036  -0.00421  -0.00390  -0.02630
   D59       -0.00255   0.00021   0.00100   0.00056   0.00168  -0.00088
   D60        3.12883   0.00008   0.00195  -0.00422  -0.00231   3.12652
   D61       -3.13142  -0.00041   0.00095  -0.00055   0.00023  -3.13119
   D62        0.00740  -0.00027  -0.00204   0.00118  -0.00100   0.00640
   D63        0.00165  -0.00020  -0.00058  -0.00056  -0.00116   0.00049
   D64        3.14047  -0.00007  -0.00358   0.00118  -0.00238   3.13808
   D65        0.00257  -0.00014  -0.00107  -0.00037  -0.00161   0.00096
   D66       -3.13279  -0.00006  -0.00140  -0.00015  -0.00174  -3.13453
   D67       -3.12953  -0.00002  -0.00194   0.00408   0.00210  -3.12743
   D68        0.01830   0.00006  -0.00227   0.00430   0.00197   0.02027
   D69       -0.00009   0.00012  -0.00007   0.00035   0.00019   0.00010
   D70        3.13754   0.00005   0.00201   0.00210   0.00418  -3.14147
   D71       -3.13890  -0.00001   0.00294  -0.00139   0.00142  -3.13749
   D72       -0.00127  -0.00008   0.00502   0.00037   0.00541   0.00414
   D73       -0.00149   0.00002   0.00069   0.00001   0.00085  -0.00063
   D74        3.13344  -0.00007   0.00091  -0.00022   0.00101   3.13445
   D75       -3.13901   0.00008  -0.00141  -0.00179  -0.00325   3.14093
   D76       -0.00408  -0.00001  -0.00119  -0.00202  -0.00309  -0.00717
   D77        0.54426  -0.00017  -0.02973  -0.01782  -0.04781   0.49644
   D78        2.56896   0.00014  -0.02850  -0.01208  -0.04031   2.52865
   D79       -1.88475  -0.00018  -0.03435  -0.01763  -0.05213  -1.93689
   D80       -2.58961  -0.00006  -0.03006  -0.01755  -0.04799  -2.63760
   D81       -0.56492   0.00024  -0.02883  -0.01181  -0.04048  -0.60540
   D82        1.26456  -0.00008  -0.03468  -0.01737  -0.05231   1.21225
   D83       -2.31757   0.00042   0.04128   0.02068   0.06331  -2.25427
   D84        1.90118   0.00020   0.03925   0.01670   0.05496   1.95614
   D85       -0.18049   0.00020   0.03998   0.01967   0.05968  -0.12080
   D86        0.65708   0.00015   0.01099   0.01729   0.02938   0.68646
   D87       -1.40735  -0.00006   0.00897   0.01331   0.02103  -1.38632
   D88        2.79417  -0.00007   0.00969   0.01628   0.02576   2.81993
   D89        3.09664   0.00004   0.00211   0.00228   0.00435   3.10099
   D90        1.04891  -0.00002   0.00303   0.00193   0.00500   1.05391
   D91       -1.07111   0.00009   0.00355   0.00253   0.00609  -1.06502
   D92       -1.07988   0.00000   0.00221   0.00247   0.00464  -1.07524
   D93       -3.12762  -0.00006   0.00313   0.00213   0.00530  -3.12232
   D94        1.03555   0.00005   0.00366   0.00273   0.00639   1.04194
   D95        1.01285   0.00004   0.00166   0.00291   0.00453   1.01737
   D96       -1.03489  -0.00002   0.00258   0.00256   0.00518  -1.02971
   D97        3.12828   0.00009   0.00310   0.00316   0.00627   3.13455
   D98        0.97115  -0.00008   0.00689   0.00082   0.00776   0.97891
   D99       -1.07930  -0.00006   0.00684   0.00103   0.00781  -1.07149
   D100       3.09664  -0.00014   0.00669   0.00070   0.00737   3.10401
   D101       3.09261   0.00004   0.00806   0.00159   0.00974   3.10234
   D102       1.04216   0.00006   0.00801   0.00179   0.00979   1.05195
   D103      -1.06509  -0.00002   0.00786   0.00146   0.00935  -1.05574
   D104      -1.14866   0.00003   0.00779   0.00094   0.00875  -1.13991
   D105       3.08408   0.00005   0.00774   0.00115   0.00880   3.09288
   D106       0.97683  -0.00003   0.00758   0.00082   0.00836   0.98519
   D107       1.53366   0.00006   0.01824   0.01356   0.03171   1.56537
   D108      -1.56841   0.00002   0.01615   0.01262   0.02888  -1.53953
   D109      -2.63408   0.00000   0.01814   0.01314   0.03111  -2.60297
   D110       0.54703  -0.00003   0.01605   0.01220   0.02829   0.57532
   D111      -0.58194   0.00011   0.01821   0.01370   0.03186  -0.55008
   D112       2.59917   0.00008   0.01612   0.01276   0.02904   2.62821
   D113      -0.88443   0.00002  -0.00238  -0.00597  -0.00921  -0.89363
   D114       1.32815   0.00018   0.00097  -0.00624  -0.00391   1.32423
   D115      -2.91197  -0.00005  -0.00239  -0.01069  -0.01276  -2.92472
   D116       2.32333  -0.00001   0.00720  -0.00465   0.00157   2.32490
   D117      -1.74728   0.00015   0.01054  -0.00492   0.00687  -1.74042
   D118       0.29579  -0.00007   0.00719  -0.00938  -0.00198   0.29381
   D119       3.08718   0.00003   0.00086   0.00128   0.00202   3.08920
   D120      -0.04022   0.00001   0.00232   0.00083   0.00304  -0.03719
   D121      -0.01623   0.00000  -0.00120   0.00037  -0.00071  -0.01694
   D122       3.13955  -0.00003   0.00027  -0.00008   0.00031   3.13986
         Item               Value     Threshold  Converged?
 Maximum Force            0.000812     0.000450     NO 
 RMS     Force            0.000193     0.000300     YES
 Maximum Displacement     0.197034     0.001800     NO 
 RMS     Displacement     0.037839     0.001200     NO 
 Predicted change in Energy=-1.757490D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062052    3.307728    1.827587
      2          6           0       -4.073805    2.611590    0.441074
      3          6           0       -2.716642    2.141903   -0.005925
      4          6           0       -2.236996    0.894754   -0.372767
      5          7           0       -1.608077    2.995724   -0.115951
      6          6           0       -0.521103    2.283964   -0.527280
      7          7           0       -0.868003    0.989099   -0.694870
      8          6           0        4.112016    2.286957    2.563082
      9          6           0        4.788029    1.109779    1.824200
     10          6           0        3.918182    0.504356    0.753763
     11          6           0        2.543749    0.473447    0.575498
     12          7           0        4.434692   -0.185076   -0.354386
     13          6           0        3.412092   -0.604177   -1.152218
     14          7           0        2.236033   -0.218870   -0.615596
     15          1           0       -3.673604    2.642542    2.607378
     16          1           0       -5.081610    3.594161    2.105058
     17          1           0       -3.459283    4.225672    1.823925
     18          1           0       -4.743303    1.745085    0.469585
     19          1           0       -4.490322    3.299189   -0.308545
     20          1           0       -2.779086   -0.035138   -0.428033
     21          1           0       -1.617708    3.989773    0.086195
     22          1           0        0.457354    2.708896   -0.686440
     23          1           0        3.867301    3.103851    1.873591
     24          1           0        3.194238    1.967592    3.071957
     25          1           0        4.790136    2.685523    3.324213
     26          1           0        5.059436    0.332528    2.551678
     27          1           0        5.729340    1.454733    1.374045
     28          1           0        1.780566    0.882889    1.216586
     29          1           0        5.420921   -0.343000   -0.534071
     30          1           0        3.545823   -1.157695   -2.067800
     31          8           0        0.376172   -0.439870   -3.382238
     32          1           0        0.203127   -1.235572   -3.921665
     33          1           0        0.395709    0.367452   -3.931741
     34          6           0       -2.877935   -3.551923    2.497945
     35          1           0       -2.636992   -4.558638    2.860745
     36          1           0       -2.339822   -2.828549    3.123960
     37          1           0       -3.951477   -3.394395    2.650243
     38          6           0       -2.516943   -3.390529    1.007524
     39          1           0       -2.805731   -2.388972    0.658250
     40          1           0       -3.086793   -4.114889    0.410313
     41          6           0       -0.986657   -3.601005    0.766544
     42          1           0       -0.697520   -4.585661    1.153664
     43          1           0       -0.420147   -2.846612    1.323405
     44          6           0       -0.627723   -3.496873   -0.699463
     45          8           0       -0.303036   -2.377918   -1.257417
     46          7           0       -0.692640   -4.610857   -1.450063
     47          1           0       -0.505014   -4.581153   -2.447205
     48          1           0       -0.942880   -5.505737   -1.043627
     49         30           0        0.350530   -0.516121   -1.311391
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551503   0.000000
     3  C    2.555590   1.504096   0.000000
     4  C    3.740966   2.642675   1.385645   0.000000
     5  N    3.145898   2.556882   1.403579   2.208069   0.000000
     6  C    4.373992   3.696855   2.261058   2.213158   1.362831
     7  N    4.684098   3.768290   2.284965   1.409536   2.215718
     8  C    8.270327   8.462621   7.297356   7.132138   6.356023
     9  C    9.118933   9.093986   7.793249   7.363687   6.944865
    10  C    8.526202   8.271037   6.876014   6.269585   6.123958
    11  C    7.296402   6.955698   5.549190   4.892057   4.906898
    12  N    9.442211   8.991586   7.528469   6.758535   6.832965
    13  C    8.946791   8.301710   6.812953   5.896316   6.263804
    14  N    7.620492   6.995864   5.520320   4.615963   5.035916
    15  H    1.096101   2.203177   2.827679   3.741640   3.436227
    16  H    1.094775   2.179440   3.486887   4.638776   4.166106
    17  H    1.098165   2.212504   2.870882   4.173063   2.950060
    18  H    2.179478   1.095387   2.119181   2.777444   3.425871
    19  H    2.178657   1.099185   2.139353   3.295893   2.904568
    20  H    4.231852   3.071940   2.218464   1.077783   3.264167
    21  H    3.077734   2.838615   2.151922   3.189562   1.014440
    22  H    5.206147   4.670349   3.295275   3.263284   2.161883
    23  H    7.932107   8.084280   6.914205   6.869402   5.826640
    24  H    7.483192   7.756334   6.666502   6.520384   5.855087
    25  H    8.999348   9.321341   8.230253   8.139724   7.271044
    26  H    9.621729   9.647013   8.383469   7.880761   7.659281
    27  H    9.975502   9.915160   8.585519   8.174805   7.644111
    28  H    6.355261   6.153330   4.827476   4.320531   4.209825
    29  H   10.432258   9.991512   8.524882   7.758978   7.792863
    30  H    9.643329   8.863446   7.372729   6.366057   6.900963
    31  O    7.802858   6.612973   5.256475   4.203187   5.138987
    32  H    8.478633   7.219854   5.938468   4.804911   5.972252
    33  H    7.854089   6.643359   5.314832   4.458193   5.048092
    34  C    6.993306   6.606794   6.222141   5.331485   7.163566
    35  H    8.060888   7.702689   7.288442   6.352565   8.184606
    36  H    6.503887   6.308699   5.885878   5.108880   6.704821
    37  H    6.753328   6.400566   6.263436   5.520401   7.346902
    38  C    6.922897   6.226566   5.628034   4.510790   6.547707
    39  H    5.949628   5.163409   4.580162   3.488454   5.570342
    40  H    7.619385   6.798578   6.281537   5.141196   7.281784
    41  C    7.636390   6.944981   6.047359   4.803460   6.684445
    42  H    8.606965   7.981699   7.119103   5.893635   7.740701
    43  H    7.168931   6.627194   5.650335   4.491744   6.133174
    44  C    8.030142   7.105605   6.053129   4.688590   6.592071
    45  O    7.481579   6.480646   5.274515   3.902972   5.646425
    46  N    9.208687   8.195878   7.195963   5.818708   7.776758
    47  H    9.651985   8.533111   7.486697   6.106441   8.003785
    48  H    9.780095   8.825986   7.918930   6.564380   8.577757
    49  Zn   6.629169   5.694599   4.263435   3.093037   4.195030
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350964   0.000000
     8  C    5.569213   6.090918   0.000000
     9  C    5.924108   6.192817   1.545538   0.000000
    10  C    4.951295   5.024050   2.547326   1.506322   0.000000
    11  C    3.726581   3.676926   3.114285   2.645935   1.386290
    12  N    5.539491   5.441801   3.837537   2.558854   1.403601
    13  C    4.919546   4.589871   4.759411   3.699988   2.262241
    14  N    3.724752   3.331743   4.461219   3.772346   2.286444
    15  H    4.460148   4.637900   7.793862   8.634928   8.102033
    16  H    5.426236   5.690380   9.297383  10.181395   9.610887
    17  H    4.234536   4.851234   7.850448   8.816289   8.331892
    18  H    4.371625   4.116481   9.115538   9.648051   8.754512
    19  H    4.102831   4.313578   9.125298   9.768824   8.924266
    20  H    3.238298   2.184606   7.862963   7.977758   6.822103
    21  H    2.118650   3.190011   6.470262   7.235226   6.575702
    22  H    1.078554   2.171254   4.908562   5.255020   4.348736
    23  H    5.068973   5.787252   1.096631   2.196930   2.830897
    24  H    5.182505   5.625677   1.096934   2.198388   2.835344
    25  H    6.573014   7.144608   1.094542   2.175549   3.482098
    26  H    6.665621   6.790117   2.171987   1.098637   2.136465
    27  H    6.585643   6.929803   2.173049   1.098954   2.137349
    28  H    3.209635   3.268006   3.036465   3.076607   2.219661
    29  H    6.496817   6.430467   4.268754   2.841225   2.152848
    30  H    5.545999   5.096618   5.799247   4.672491   3.295798
    31  O    4.046623   3.288140   7.532526   6.998064   5.526654
    32  H    4.943024   4.063088   8.351022   7.716020   6.220017
    33  H    4.012969   3.529978   7.725164   7.278351   5.863490
    34  C    6.983139   5.903793   9.108029   8.997356   8.104491
    35  H    7.923187   6.822690   9.617686   9.398740   8.546553
    36  H    6.540419   5.596798   8.252830   8.246579   7.475874
    37  H    7.355805   6.317642   9.864344   9.866554   8.984899
    38  C    6.207968   4.979788   8.865478   8.618721   7.526311
    39  H    5.334916   4.122752   8.564340   8.441913   7.320620
    40  H    6.957526   5.674077   9.871216   9.555578   8.397920
    41  C    6.043474   4.818595   7.993254   7.527093   6.396217
    42  H    7.074493   5.875721   8.505937   7.935925   6.882797
    43  H    5.455093   4.357372   6.959226   6.559644   5.511313
    44  C    5.784383   4.492404   8.158555   7.544567   6.227917
    45  O    4.723749   3.460123   7.473283   6.897778   5.492816
    46  N    6.958413   5.653368   9.315036   8.572293   7.230625
    47  H    7.128549   5.850653   9.674238   8.868366   7.461452
    48  H    7.818181   6.504624   9.964257   9.210473   7.936104
    49  Zn   3.035630   2.032390   6.084206   5.671585   4.246689
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207715   0.000000
    13  C    2.213661   1.363045   0.000000
    14  N    1.411629   2.214379   1.348903   0.000000
    15  H    6.891225   9.083609   8.653487   7.314305   0.000000
    16  H    8.380006  10.530504  10.018925   8.688444   1.772112
    17  H    7.188474   9.301322   8.910705   7.625080   1.779335
    18  H    7.397932   9.414885   8.640587   7.331157   2.553398
    19  H    7.631808   9.581132   8.854163   7.597030   3.098519
    20  H    5.440432   7.215713   6.259308   5.021987   4.145341
    21  H    5.470072   7.365801   6.923650   5.749479   3.521094
    22  H    3.307984   4.929965   4.463617   3.426446   5.283792
    23  H    3.218053   4.012837   4.807515   4.460669   7.590554
    24  H    2.981260   4.232320   4.950263   4.392814   6.916549
    25  H    4.182699   4.679612   5.723597   5.520963   8.494151
    26  H    3.202159   3.017188   4.160529   4.278699   9.033563
    27  H    3.427622   2.711561   3.998843   4.354631   9.557581
    28  H    1.077536   3.263877   3.237974   2.185912   5.897343
    29  H    3.189961   1.014826   2.117949   3.188348  10.074351
    30  H    3.263709   2.161449   1.078219   2.169294   9.403149
    31  O    4.603934   5.069950   3.770517   3.340993   7.859863
    32  H    5.350115   5.633397   4.285552   4.012042   8.526266
    33  H    4.994048   5.423665   4.215256   3.837628   8.030904
    34  C    7.020973   8.540842   7.847124   6.852448   6.246316
    35  H    7.575243   8.914810   8.266381   7.393571   7.279818
    36  H    6.422390   8.061072   7.504535   6.460120   5.654968
    37  H    7.839178   9.468651   8.744494   7.683420   6.043480
    38  C    6.381815   7.775279   6.897950   5.940094   6.347861
    39  H    6.067720   7.635858   6.717486   5.634839   5.465202
    40  H    7.265199   8.520619   7.549975   6.675622   7.129819
    41  C    5.394573   6.505081   5.657881   4.871845   7.042034
    42  H    6.036114   6.926685   6.169135   5.550214   7.950930
    43  H    4.512963   5.785172   5.083629   4.209518   6.508793
    44  C    5.239007   6.059301   4.989267   4.353554   7.609534
    45  O    4.426516   5.298121   4.118180   3.394156   7.176517
    46  N    6.358243   6.861311   5.743782   5.344437   8.829540
    47  H    6.631792   6.935855   5.730363   5.467874   9.368594
    48  H    7.108360   7.596234   6.557658   6.183823   9.337084
    49  Zn   3.057744   4.207829   3.066961   2.031652   6.444188
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763459   0.000000
    18  H    2.491647   3.104232   0.000000
    19  H    2.502422   2.543392   1.756339   0.000000
    20  H    4.988986   4.867082   2.798761   3.749713   0.000000
    21  H    4.028763   2.542981   3.867164   2.980711   4.220562
    22  H    6.265483   4.893117   5.414071   4.997074   4.251005
    23  H    8.965322   7.412138   8.829495   8.640008   7.702285
    24  H    8.489422   7.136235   8.356220   8.500200   7.207042
    25  H    9.988160   8.525013   9.995988   9.985010   8.875498
    26  H   10.662013   9.394401  10.120480  10.400953   8.393824
    27  H   11.044825   9.607876  10.515636  10.520200   8.823861
    28  H    7.431678   6.244924   6.622858   6.891194   4.933353
    29  H   11.522560  10.261137  10.424916  10.561682   8.206469
    30  H   10.696984   9.653894   9.141885   9.356196   6.629739
    31  O    8.727611   7.973840   6.769017   6.863738   4.341289
    32  H    9.358213   8.732138   7.254968   7.459702   4.747642
    33  H    8.766734   7.929346   6.904997   6.752475   4.745247
    34  C    7.488462   7.828363   5.970941   7.577197   4.575904
    35  H    8.544902   8.883426   7.063364   8.673216   5.594488
    36  H    7.057390   7.259843   5.808662   7.345469   4.540126
    37  H    7.100305   7.680526   5.638839   7.338177   4.704772
    38  C    7.521170   7.717580   5.623219   7.097788   3.658988
    39  H    6.562831   6.748292   4.569486   6.010633   2.592538
    40  H    8.141309   8.467704   6.089896   7.579921   4.176347
    41  C    8.386339   8.275797   6.540738   7.813077   4.165960
    42  H    9.329249   9.258304   7.544182   8.870979   5.248042
    43  H    7.988979   7.713889   6.364147   7.549865   4.066511
    44  C    8.830923   8.603657   6.766298   7.826809   4.084806
    45  O    8.355043   7.941283   6.300608   7.117814   3.508179
    46  N    9.961138   9.821281   7.777591   8.848406   5.131764
    47  H   10.416530  10.224013   8.154266   9.086052   5.469434
    48  H   10.481004  10.452534   8.325109   9.521104   5.803280
    49  Zn   7.620675   6.843207   5.850818   6.244689   3.287273
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.558026   0.000000
    23  H    5.836520   4.282229   0.000000
    24  H    6.013220   4.708037   1.783306   0.000000
    25  H    7.297006   5.904141   1.769443   1.768035   0.000000
    26  H    8.002393   6.108329   3.092122   2.534381   2.491168
    27  H    7.878077   5.797616   2.536991   3.093973   2.490001
    28  H    4.741178   2.950711   3.117498   2.572441   4.092566
    29  H    8.288543   5.828745   4.482338   4.827047   4.945320
    30  H    7.602511   5.137832   5.813663   6.025622   6.737391
    31  O    5.968863   4.145918   7.236690   7.442714   8.615547
    32  H    6.832467   5.107850   8.114293   8.253347   9.429654
    33  H    5.772250   4.002267   7.296692   7.709993   8.793936
    34  C    8.017599   7.775752   9.496703   8.225924   9.919061
    35  H    9.045021   8.658784  10.099210   8.754401  10.385321
    36  H    7.499265   7.280566   8.676703   7.323353   9.015619
    37  H    8.157619   8.235375  10.196258   8.943712  10.669369
    38  C    7.491751   6.994208   9.147985   8.098700   9.781557
    39  H    6.513604   6.200336   8.727974   7.797773   9.516042
    40  H    8.243107   7.767103  10.129700   9.139599  10.806592
    41  C    7.647288   6.634092   8.351141   7.335127   8.912544
    42  H    8.690473   7.611194   8.971315   7.859437   9.364601
    43  H    7.049894   5.972701   7.354790   6.268794   7.858422
    44  C    7.592575   6.299931   8.390197   7.661029   9.152332
    45  O    6.639364   5.174928   7.566024   7.061010   8.518812
    46  N    8.785595   7.448784   9.558058   8.878765  10.300083
    47  H    9.006497   7.561168   9.841022   9.329077  10.684215
    48  H    9.586272   8.340769  10.284601   9.481794  10.910648
    49  Zn   5.111779   3.286747   5.967913   5.785260   7.172827
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759243   0.000000
    28  H    3.582786   3.993071   0.000000
    29  H    3.179442   2.639673   4.221349   0.000000
    30  H    5.084423   4.841365   4.250565   2.555786   0.000000
    31  O    7.598744   7.407304   4.987102   5.794043   3.505668
    32  H    8.242987   8.113033   5.777353   6.284731   3.823153
    33  H    7.986632   7.601392   5.356190   6.107508   3.965296
    34  C    8.837065  10.020726   6.558283   9.400070   8.236688
    35  H    9.124364  10.409919   7.199187   9.707025   8.607216
    36  H    8.066532   9.301617   5.864337   8.932428   8.024147
    37  H    9.751729  10.902336   7.294302  10.358219   9.136315
    38  C    8.581788   9.571420   6.064189   8.641391   7.155438
    39  H    8.535367   9.387964   5.661354   8.560691   7.020657
    40  H    9.525020  10.472520   7.022752   9.354155   7.673176
    41  C    7.430654   8.428176   5.288229   7.305015   5.877639
    42  H    7.699712   8.822667   6.004158   7.634392   6.335198
    43  H    6.453016   7.504687   4.331712   6.620903   5.484672
    44  C    7.588017   8.320462   5.352888   6.823515   4.976202
    45  O    7.114199   7.615994   4.592924   6.117826   4.118176
    46  N    8.575393   9.274093   6.588552   7.511942   5.501863
    47  H    8.949648   9.481616   6.964409   7.532511   5.317264
    48  H    9.112593   9.940413   7.303442   8.210449   6.332682
    49  Zn   6.149577   6.326723   3.223801   5.132549   3.345693
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976764   0.000000
    33  H    0.976783   1.614581   0.000000
    34  C    7.406122   7.487978   8.210914   0.000000
    35  H    8.063389   8.069085   8.921967   1.096883   0.000000
    36  H    7.443992   7.658002   8.214649   1.097603   1.775049
    37  H    7.990531   8.069153   8.739109   1.095674   1.768515
    38  C    6.028807   6.028228   6.855822   1.541985   2.193927
    39  H    5.499913   5.599927   6.238197   2.177648   3.096274
    40  H    6.315167   6.154679   7.146512   2.172271   2.530583
    41  C    5.390961   5.384251   6.303449   2.564585   2.833081
    42  H    6.238173   6.147620   7.182606   2.762230   2.583875
    43  H    5.345054   5.522199   6.213886   2.813847   3.195129
    44  C    4.189314   4.023230   5.140821   3.910230   4.223693
    45  O    2.955032   2.942681   3.895807   4.702248   5.211732
    46  N    4.719406   4.278290   5.668050   4.635043   4.729302
    47  H    4.336012   3.724031   5.244410   5.580733   5.720155
    48  H    5.733412   5.275486   6.680372   4.483811   4.360176
    49  Zn   2.072408   2.711617   2.765678   5.843811   6.532530
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772575   0.000000
    38  C    2.196928   2.180924   0.000000
    39  H    2.547553   2.508315   1.099322   0.000000
    40  H    3.094595   2.506806   1.098220   1.766142   0.000000
    41  C    2.825802   3.518689   1.563377   2.188558   2.191244
    42  H    3.109126   3.774534   2.181742   3.084710   2.546140
    43  H    2.632010   3.811936   2.189105   2.518507   3.090836
    44  C    4.242228   4.719997   2.548385   2.795451   2.767774
    45  O    4.852631   5.441889   3.325165   3.151728   3.680720
    46  N    5.177984   5.377017   3.294999   3.721144   3.072288
    47  H    6.121767   6.266617   4.171403   4.443288   3.879227
    48  H    5.146607   5.210959   3.340509   4.010091   2.940198
    49  Zn   5.679583   6.518150   4.675681   4.165218   5.265985
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.096818   0.000000
    43  H    1.095507   1.769192   0.000000
    44  C    1.512895   2.150445   2.134928   0.000000
    45  O    2.461645   3.292880   2.625648   1.291818   0.000000
    46  N    2.453486   2.603854   3.298323   1.344833   2.274845
    47  H    3.394238   3.606015   4.151305   2.060419   2.512098
    48  H    2.628048   2.394751   3.598199   2.062355   3.199744
    49  Zn   3.952518   4.871968   3.601011   3.196298   1.973918
                   46         47         48         49
    46  N    0.000000
    47  H    1.015076   0.000000
    48  H    1.014209   1.736840   0.000000
    49  Zn   4.227801   4.306567   5.161481   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.568650   -4.450228    0.985494
      2          6           0        3.674918   -3.480226   -0.220725
      3          6           0        2.402125   -2.729243   -0.500599
      4          6           0        2.116563   -1.375316   -0.573732
      5          7           0        1.174602   -3.365192   -0.743061
      6          6           0        0.206290   -2.428341   -0.947978
      7          7           0        0.746526   -1.193901   -0.851004
      8          6           0       -4.344656   -2.413541    2.262132
      9          6           0       -4.838299   -1.017564    1.819129
     10          6           0       -3.895293   -0.330584    0.866341
     11          6           0       -2.534069   -0.465771    0.641411
     12          7           0       -4.309555    0.650973   -0.047459
     13          6           0       -3.241825    1.076547   -0.780079
     14          7           0       -2.134217    0.414429   -0.387211
     15          1           0        3.293959   -3.919476    1.904344
     16          1           0        4.534513   -4.937686    1.152907
     17          1           0        2.831988   -5.245986    0.812104
     18          1           0        4.469832   -2.749368   -0.036793
     19          1           0        3.974168   -4.043292   -1.116055
     20          1           0        2.794583   -0.546292   -0.452796
     21          1           0        1.033176   -4.369624   -0.757297
     22          1           0       -0.827213   -2.659046   -1.152733
     23          1           0       -4.234493   -3.088941    1.405220
     24          1           0       -3.384226   -2.351380    2.788414
     25          1           0       -5.069180   -2.862384    2.948883
     26          1           0       -4.980589   -0.384686    2.705821
     27          1           0       -5.825393   -1.113637    1.345721
     28          1           0       -1.837200   -1.112626    1.148399
     29          1           0       -5.261362    0.988324   -0.148100
     30          1           0       -3.297041    1.828586   -1.550756
     31          8           0       -0.287117    0.950750   -3.119025
     32          1           0        0.001338    1.809684   -3.483846
     33          1           0       -0.435344    0.293445   -3.826190
     34          6           0        3.458582    2.199817    3.146771
     35          1           0        3.378412    3.128513    3.724912
     36          1           0        2.821290    1.446021    3.626753
     37          1           0        4.496481    1.855837    3.217109
     38          6           0        3.063863    2.419976    1.672511
     39          1           0        3.192221    1.486243    1.106670
     40          1           0        3.732922    3.163790    1.219532
     41          6           0        1.582011    2.901889    1.545938
     42          1           0        1.451048    3.811176    2.145151
     43          1           0        0.911280    2.137327    1.953004
     44          6           0        1.198341    3.171721    0.107592
     45          8           0        0.700641    2.260711   -0.661272
     46          7           0        1.426986    4.399504   -0.391253
     47          1           0        1.228181    4.614352   -1.363207
     48          1           0        1.815351    5.138084    0.185195
     49         30           0       -0.231683    0.572528   -1.082177
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1983511      0.1656293      0.1209248
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1921.0975299032 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12372 LenP2D=   47464.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001288   -0.000073   -0.001786 Ang=   0.25 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09042006     A.U. after   10 cycles
            NFock= 10  Conv=0.74D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12372 LenP2D=   47464.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000182831    0.000116946   -0.000151289
      3        6          -0.000029736   -0.000133984    0.000271361
      4        6          -0.000019370   -0.000001124   -0.000129365
      5        7          -0.000075443   -0.000093748   -0.000073700
      6        6          -0.000194077   -0.000114356    0.000246661
      7        7          -0.000170163   -0.000235879    0.000103386
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000007983    0.000120400   -0.000013369
     10        6          -0.000352960    0.001204226   -0.000854065
     11        6           0.000445653   -0.000127738   -0.000197527
     12        7           0.000081856   -0.000178223    0.000312384
     13        6          -0.000336564   -0.000666699   -0.000097274
     14        7          -0.000027789   -0.000074557    0.000497603
     15        1           0.000073941    0.000068814   -0.000047099
     16        1          -0.000013210    0.000008762   -0.000014541
     17        1           0.000008269    0.000039895    0.000164149
     18        1           0.000085889   -0.000001103   -0.000035354
     19        1          -0.000076450    0.000001461   -0.000064319
     20        1           0.000017163   -0.000027172   -0.000012209
     21        1           0.000078005    0.000053806    0.000024709
     22        1          -0.000017140    0.000048891   -0.000017575
     23        1          -0.000070361   -0.000199019   -0.000122105
     24        1           0.000050511    0.000216198    0.000476709
     25        1          -0.000209751   -0.000282804    0.000308435
     26        1           0.000305257   -0.000255098    0.000409895
     27        1          -0.000116066   -0.000024174   -0.000086785
     28        1          -0.000054521    0.000148709   -0.000282248
     29        1           0.000095183    0.000100285   -0.000035966
     30        1           0.000041426    0.000161164   -0.000146099
     31        8          -0.000079069   -0.000195740    0.000160949
     32        1          -0.000212836    0.000275095   -0.000047524
     33        1           0.000241139   -0.000328270   -0.000195790
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000110884   -0.000057292   -0.000082329
     36        1           0.000000768    0.000013409    0.000031562
     37        1          -0.000012032    0.000001850    0.000005966
     38        6          -0.000063503    0.000102793    0.000009590
     39        1           0.000018943    0.000004261   -0.000023616
     40        1          -0.000051023   -0.000073401   -0.000053871
     41        6          -0.000001127   -0.000001153    0.000090072
     42        1          -0.000021806   -0.000010077   -0.000025443
     43        1          -0.000088340    0.000022130   -0.000026567
     44        6           0.000325282    0.000392350    0.000006505
     45        8          -0.000003684   -0.000454945   -0.000122758
     46        7          -0.000153994   -0.000141798   -0.000044529
     47        1           0.000001477    0.000025021    0.000003380
     48        1           0.000001840    0.000016818    0.000001442
     49       30           0.000192161    0.000856829    0.000293624
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001204226 RMS     0.000217278

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000537492 RMS     0.000139805
 Search for a local minimum.
 Step number  26 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   24   25   26
 DE= -1.89D-04 DEPred=-1.76D-04 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 3.03D-01 DXNew= 2.5227D+00 9.0873D-01
 Trust test= 1.07D+00 RLast= 3.03D-01 DXMaxT set to 1.50D+00
 ITU=  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
     Eigenvalues ---    0.00023   0.00139   0.00186   0.00228   0.00232
     Eigenvalues ---    0.00241   0.00259   0.00572   0.00626   0.00758
     Eigenvalues ---    0.00983   0.01504   0.01571   0.01731   0.01905
     Eigenvalues ---    0.01936   0.01960   0.02072   0.02093   0.02255
     Eigenvalues ---    0.02304   0.02349   0.02412   0.02704   0.03213
     Eigenvalues ---    0.03484   0.03596   0.03685   0.03823   0.04016
     Eigenvalues ---    0.04067   0.04263   0.04437   0.04623   0.04807
     Eigenvalues ---    0.04901   0.05284   0.05344   0.05351   0.05363
     Eigenvalues ---    0.05394   0.05422   0.05490   0.05558   0.05609
     Eigenvalues ---    0.06716   0.07583   0.08060   0.09146   0.09552
     Eigenvalues ---    0.09589   0.11000   0.11933   0.12333   0.12664
     Eigenvalues ---    0.12915   0.12929   0.13309   0.14168   0.14787
     Eigenvalues ---    0.15766   0.15924   0.15968   0.15995   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16001   0.16002   0.16003
     Eigenvalues ---    0.16007   0.16011   0.16022   0.16038   0.16052
     Eigenvalues ---    0.16090   0.16142   0.16181   0.16573   0.17522
     Eigenvalues ---    0.20513   0.21983   0.22221   0.22311   0.22990
     Eigenvalues ---    0.23264   0.23591   0.23941   0.24445   0.25123
     Eigenvalues ---    0.25460   0.25827   0.27431   0.27801   0.27831
     Eigenvalues ---    0.28550   0.30405   0.32089   0.32251   0.33457
     Eigenvalues ---    0.33585   0.33863   0.33873   0.33880   0.33942
     Eigenvalues ---    0.33961   0.33970   0.33983   0.34067   0.34154
     Eigenvalues ---    0.34171   0.34184   0.34185   0.34229   0.34250
     Eigenvalues ---    0.35492   0.36215   0.36326   0.36429   0.38102
     Eigenvalues ---    0.39557   0.40242   0.42713   0.43290   0.44960
     Eigenvalues ---    0.45122   0.45166   0.45284   0.45414   0.45739
     Eigenvalues ---    0.50430   0.50947   0.51699   0.52002   0.53625
     Eigenvalues ---    0.55061   0.57073   0.702461000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    26   25   24   23   22
 RFO step:  Lambda=-3.52188818D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    3.56516   -2.28063    0.19636    0.94334   -1.42423
 Iteration  1 RMS(Cart)=  0.17456356 RMS(Int)=  0.07648307
 Iteration  2 RMS(Cart)=  0.07406458 RMS(Int)=  0.04338390
 Iteration  3 RMS(Cart)=  0.10952763 RMS(Int)=  0.01579949
 Iteration  4 RMS(Cart)=  0.05361419 RMS(Int)=  0.00282607
 Iteration  5 RMS(Cart)=  0.00265408 RMS(Int)=  0.00236142
 New curvilinear step failed, DQL= 6.84D-05 SP=-2.44D-01.
 ITry= 1 IFail=1 DXMaxC= 1.23D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17428300 RMS(Int)=  0.07527807
 Iteration  2 RMS(Cart)=  0.07314033 RMS(Int)=  0.04232839
 Iteration  3 RMS(Cart)=  0.10950978 RMS(Int)=  0.01483955
 Iteration  4 RMS(Cart)=  0.04968291 RMS(Int)=  0.00267785
 Iteration  5 RMS(Cart)=  0.00231860 RMS(Int)=  0.00232187
 New curvilinear step failed, DQL= 5.65D-05 SP=-2.38D-01.
 ITry= 2 IFail=1 DXMaxC= 1.22D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17405510 RMS(Int)=  0.07408394
 Iteration  2 RMS(Cart)=  0.07231217 RMS(Int)=  0.04127844
 Iteration  3 RMS(Cart)=  0.10949287 RMS(Int)=  0.01389811
 Iteration  4 RMS(Cart)=  0.04577904 RMS(Int)=  0.00254847
 Iteration  5 RMS(Cart)=  0.00200904 RMS(Int)=  0.00228280
 New curvilinear step failed, DQL= 4.64D-05 SP=-2.30D-01.
 ITry= 3 IFail=1 DXMaxC= 1.20D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17387363 RMS(Int)=  0.07289917
 Iteration  2 RMS(Cart)=  0.07158793 RMS(Int)=  0.04023373
 Iteration  3 RMS(Cart)=  0.10947644 RMS(Int)=  0.01297805
 Iteration  4 RMS(Cart)=  0.04190452 RMS(Int)=  0.00243652
 Iteration  5 RMS(Cart)=  0.00172477 RMS(Int)=  0.00224420
 New curvilinear step failed, DQL= 3.79D-05 SP=-2.22D-01.
 ITry= 4 IFail=1 DXMaxC= 1.18D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17372637 RMS(Int)=  0.07172008
 Iteration  2 RMS(Cart)=  0.07098490 RMS(Int)=  0.03919237
 Iteration  3 RMS(Cart)=  0.10945840 RMS(Int)=  0.01208214
 Iteration  4 RMS(Cart)=  0.03805842 RMS(Int)=  0.00234032
 Iteration  5 RMS(Cart)=  0.00146494 RMS(Int)=  0.00220610
 New curvilinear step failed, DQL= 3.07D-05 SP=-2.12D-01.
 ITry= 5 IFail=1 DXMaxC= 1.17D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17366470 RMS(Int)=  0.07055055
 Iteration  2 RMS(Cart)=  0.07047852 RMS(Int)=  0.03815777
 Iteration  3 RMS(Cart)=  0.10944052 RMS(Int)=  0.01121748
 Iteration  4 RMS(Cart)=  0.03425588 RMS(Int)=  0.00225819
 Iteration  5 RMS(Cart)=  0.00122852 RMS(Int)=  0.00216847
 New curvilinear step failed, DQL= 2.61D-05 SP=-1.90D-01.
 ITry= 6 IFail=1 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17364714 RMS(Int)=  0.06938762
 Iteration  2 RMS(Cart)=  0.07009662 RMS(Int)=  0.03712824
 Iteration  3 RMS(Cart)=  0.10942347 RMS(Int)=  0.01038980
 Iteration  4 RMS(Cart)=  0.03050207 RMS(Int)=  0.00218812
 Iteration  5 RMS(Cart)=  0.00100946 RMS(Int)=  0.00213133
 New curvilinear step failed, DQL= 6.60D-05 SP=-5.64D-02.
 ITry= 7 IFail=1 DXMaxC= 1.14D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17365454 RMS(Int)=  0.06822926
 Iteration  2 RMS(Cart)=  0.06985700 RMS(Int)=  0.03610222
 Iteration  3 RMS(Cart)=  0.10940572 RMS(Int)=  0.00960707
 Iteration  4 RMS(Cart)=  0.02680899 RMS(Int)=  0.00212810
 Iteration  5 RMS(Cart)=  0.00080921 RMS(Int)=  0.00209466
 New curvilinear step failed, DQL= 1.38D-04 SP=-1.97D-02.
 ITry= 8 IFail=1 DXMaxC= 1.13D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17368704 RMS(Int)=  0.06707558
 Iteration  2 RMS(Cart)=  0.06976048 RMS(Int)=  0.03507979
 Iteration  3 RMS(Cart)=  0.10938747 RMS(Int)=  0.00888065
 Iteration  4 RMS(Cart)=  0.02320211 RMS(Int)=  0.00207621
 Iteration  5 RMS(Cart)=  0.00062409 RMS(Int)=  0.00205845
 New curvilinear step failed, DQL= 2.43D-04 SP=-8.06D-03.
 ITry= 9 IFail=1 DXMaxC= 1.12D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17374474 RMS(Int)=  0.06592670
 Iteration  2 RMS(Cart)=  0.06980702 RMS(Int)=  0.03406104
 Iteration  3 RMS(Cart)=  0.10936885 RMS(Int)=  0.00822486
 Iteration  4 RMS(Cart)=  0.01972455 RMS(Int)=  0.00203062
 Iteration  5 RMS(Cart)=  0.00044773 RMS(Int)=  0.00202268
 New curvilinear step failed, DQL= 4.00D-04 SP=-3.37D-03.
 ITry=10 IFail=1 DXMaxC= 1.11D+00 DCOld= 1.00D+10 DXMaxT= 1.50D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.05475800 RMS(Int)=  0.10330678 XScale=  5.00337425
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.05477172 RMS(Int)=  0.07788964 XScale=  2.50492129
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.05497208 RMS(Int)=  0.05321834 XScale=  1.67120443
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.05596894 RMS(Int)=  0.03000324 XScale=  1.25078291
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.06116902 RMS(Int)=  0.01259826 XScale=  0.98818114
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.01223380 RMS(Int)=  0.02495262 XScale=  1.18827424
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.01255651 RMS(Int)=  0.01984323 XScale=  1.13119606
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.01305703 RMS(Int)=  0.01460842 XScale=  1.07881529
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.01395667 RMS(Int)=  0.00912013 XScale=  1.03066267
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.01631091 RMS(Int)=  0.00378723 XScale=  0.98732649
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00326218 RMS(Int)=  0.00770445 XScale=  1.02194203
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00336639 RMS(Int)=  0.00624333 XScale=  1.01364626
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00351098 RMS(Int)=  0.00474460 XScale=  1.00596200
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00374318 RMS(Int)=  0.00328283 XScale=  0.99933394
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00429547 RMS(Int)=  0.00238158 XScale=  0.99537677
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00085909 RMS(Int)=  0.00297772 XScale=  0.99856781
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00017182 RMS(Int)=  0.00321860 XScale=  0.99918173
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00017244 RMS(Int)=  0.00315535 XScale=  0.99903590
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00017310 RMS(Int)=  0.00309318 XScale=  0.99889681
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00015925 RMS(Int)=  0.00309809 XScale=  0.99890796
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00003185 RMS(Int)=  0.00314379 XScale=  0.99901035
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00003187 RMS(Int)=  0.00313226 XScale=  0.99898503
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00003162 RMS(Int)=  0.00313235 XScale=  0.99898523
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000632 RMS(Int)=  0.00314149 XScale=  0.99900533
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00000632 RMS(Int)=  0.00313921 XScale=  0.99900032
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00000632 RMS(Int)=  0.00313692 XScale=  0.99899531
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000630 RMS(Int)=  0.00313692 XScale=  0.99899533
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000126 RMS(Int)=  0.00313875 XScale=  0.99899932
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00313911 XScale=  0.99900012
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000025 RMS(Int)=  0.00313902 XScale=  0.99899992
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000025 RMS(Int)=  0.00313902 XScale=  0.99899992
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.00313910 XScale=  0.99900008
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00018750 RMS(Int)=  0.00023368 XScale=  4.99931023
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00018794 RMS(Int)=  0.00017787 XScale=  2.50535725
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00018869 RMS(Int)=  0.00012350 XScale=  1.67422865
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00019016 RMS(Int)=  0.00007310 XScale=  1.25876338
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00019436 RMS(Int)=  0.00004327 XScale=  1.00929406
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00002055 RMS(Int)=  0.00004277 XScale=  1.00992604
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000137 RMS(Int)=  0.00004273 XScale=  1.01000331
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67617  -0.00007  -0.00001   0.00000  -0.00008  -7.67625
    Y1        6.25070   0.00013   0.00001   0.00000   0.00003   6.25072
    Z1        3.45364   0.00019   0.00000   0.00000  -0.00001   3.45363
    X8        7.77058  -0.00009   0.00000   0.00000   0.00008   7.77067
    Y8        4.32172   0.00020  -0.00001   0.00000   0.00000   4.32172
    Z8        4.84352   0.00033   0.00000   0.00000   0.00001   4.84353
   X34       -5.43851   0.00006   0.00001   0.00000   0.00000  -5.43851
   Y34       -6.71216   0.00000   0.00000   0.00000  -0.00002  -6.71218
   Z34        4.72043  -0.00010   0.00000   0.00000   0.00000   4.72043
    R1        2.93192  -0.00008   0.00337  -0.00006   0.00421   2.93613
    R2        2.07133  -0.00005  -0.00034   0.00000   0.00050   2.07183
    R3        2.06883   0.00001   0.00015   0.00016   0.00044   2.06927
    R4        2.07523   0.00004  -0.00125  -0.00002  -0.00083   2.07440
    R5        2.84233  -0.00036  -0.00369   0.00104  -0.00559   2.83674
    R6        2.06998  -0.00005  -0.00008   0.00002   0.00016   2.07015
    R7        2.07716   0.00007  -0.00038   0.00004   0.00034   2.07750
    R8        2.61849  -0.00002  -0.00052   0.00007   0.00042   2.61891
    R9        2.65238  -0.00016  -0.00073  -0.00031  -0.00041   2.65197
   R10        2.66364  -0.00010   0.00066   0.00041   0.00101   2.66465
   R11        2.03671   0.00002  -0.00063   0.00008   0.00125   2.03796
   R12        2.57538  -0.00025   0.00026   0.00067  -0.00161   2.57377
   R13        1.91701   0.00006  -0.00014   0.00027   0.00138   1.91839
   R14        2.55295  -0.00011  -0.00244  -0.00010  -0.00096   2.55199
   R15        2.03817   0.00001  -0.00017   0.00032   0.00137   2.03954
   R16        3.84066  -0.00022  -0.00371  -0.00039  -0.00646   3.83420
   R17        2.92064  -0.00013  -0.01231  -0.00158  -0.00320   2.91744
   R18        2.07233  -0.00006  -0.00157   0.00143   0.01203   2.08436
   R19        2.07290   0.00012  -0.00260   0.00152   0.01131   2.08421
   R20        2.06838  -0.00002  -0.00133   0.00034   0.00092   2.06931
   R21        2.84654   0.00023  -0.00271  -0.00035  -0.00343   2.84311
   R22        2.07612   0.00053   0.00015   0.00213   0.01404   2.09017
   R23        2.07672  -0.00007  -0.00010   0.00163   0.01296   2.08968
   R24        2.61971  -0.00031  -0.00314  -0.00002  -0.00761   2.61210
   R25        2.65242   0.00007   0.00240   0.00060   0.01457   2.66699
   R26        2.66759  -0.00033   0.00069   0.00057   0.00331   2.67090
   R27        2.03625  -0.00007  -0.00249   0.00013   0.00434   2.04059
   R28        2.57578   0.00030  -0.00133   0.00080   0.00285   2.57863
   R29        1.91774   0.00008  -0.00106   0.00058   0.00233   1.92007
   R30        2.54906   0.00000  -0.00255   0.00017   0.00444   2.55350
   R31        2.03754   0.00005  -0.00065   0.00034   0.00636   2.04390
   R32        3.83927  -0.00012   0.00254  -0.00590  -0.00652   3.83275
   R33        1.84582  -0.00016  -0.00031   0.00020   0.00301   1.84883
   R34        1.84585  -0.00016  -0.00271   0.00083   0.00281   1.84866
   R35        3.91628   0.00007  -0.00763   0.00213  -0.00458   3.91170
   R36        2.07281   0.00005  -0.00114   0.00091   0.00247   2.07528
   R37        2.07417   0.00003  -0.00113   0.00033   0.00133   2.07550
   R38        2.07052   0.00001  -0.00026   0.00011   0.00209   2.07262
   R39        2.91393   0.00005  -0.00063  -0.00042  -0.00099   2.91294
   R40        2.07742   0.00001  -0.00044   0.00040   0.00260   2.08001
   R41        2.07534   0.00010  -0.00101   0.00064   0.00169   2.07703
   R42        2.95435   0.00005   0.00156   0.00113   0.00555   2.95991
   R43        2.07269  -0.00001   0.00074   0.00014   0.00326   2.07594
   R44        2.07021  -0.00004  -0.00154  -0.00023   0.00031   2.07052
   R45        2.85896   0.00007   0.00066   0.00011   0.00075   2.85971
   R46        2.44118  -0.00026   0.00178   0.00014   0.00106   2.44224
   R47        2.54137   0.00011  -0.00034   0.00034   0.00006   2.54143
   R48        3.73016   0.00014   0.00852   0.00518   0.01321   3.74337
   R49        1.91822   0.00000  -0.00047   0.00011  -0.00029   1.91793
   R50        1.91658  -0.00001   0.00025   0.00006   0.00034   1.91692
    A1        1.94568  -0.00003  -0.00331  -0.00005  -0.00336   1.94232
    A2        1.91435  -0.00005  -0.00106   0.00069  -0.00043   1.91392
    A3        1.95652   0.00023  -0.00038  -0.00099  -0.00111   1.95541
    A4        1.88442   0.00004   0.00188   0.00003   0.00208   1.88650
    A5        1.89138  -0.00013  -0.00376  -0.00009  -0.00387   1.88752
    A6        1.86850  -0.00007   0.00711   0.00047   0.00718   1.87567
    A7        1.98107  -0.00016  -0.00174   0.00059  -0.00794   1.97313
    A8        1.91378   0.00009  -0.00072  -0.00035   0.00076   1.91455
    A9        1.90885   0.00006   0.00106  -0.00061   0.00255   1.91139
   A10        1.88831  -0.00004  -0.00188   0.00100   0.00101   1.88932
   A11        1.91196   0.00009   0.00259  -0.00027   0.00445   1.91641
   A12        1.85562  -0.00004   0.00081  -0.00040  -0.00039   1.85524
   A13        2.30781   0.00012  -0.00381   0.00124  -0.00080   2.30701
   A14        2.14837  -0.00021   0.00255   0.00079  -0.00061   2.14776
   A15        1.82695   0.00009   0.00112  -0.00203   0.00122   1.82818
   A16        1.91394  -0.00013  -0.00079   0.00162  -0.00202   1.91192
   A17        2.23447   0.00010  -0.00133  -0.00050  -0.00039   2.23408
   A18        2.13475   0.00003   0.00215  -0.00113   0.00243   2.13718
   A19        1.91336  -0.00005  -0.00155   0.00191  -0.00045   1.91290
   A20        2.18092   0.00010   0.00331  -0.00082   0.00340   2.18433
   A21        2.18889  -0.00004  -0.00171  -0.00107  -0.00294   2.18595
   A22        1.91051   0.00007   0.00145  -0.00099   0.00052   1.91103
   A23        2.16801  -0.00008  -0.00244   0.00028  -0.00275   2.16526
   A24        2.20466   0.00001   0.00100   0.00071   0.00223   2.20689
   A25        1.86001   0.00002  -0.00024  -0.00051   0.00072   1.86073
   A26        2.21688   0.00004  -0.04657   0.00275  -0.03876   2.17812
   A27        2.20624  -0.00006   0.04489  -0.00223   0.03600   2.24225
   A28        1.94378  -0.00025  -0.00067   0.00102   0.00199   1.94577
   A29        1.94549   0.00049   0.00540  -0.00195   0.00542   1.95091
   A30        1.91645  -0.00003  -0.00047  -0.00031  -0.00597   1.91047
   A31        1.89847  -0.00004   0.00381   0.00132   0.00530   1.90377
   A32        1.87991   0.00026  -0.00545   0.00126  -0.00347   1.87645
   A33        1.87736  -0.00043  -0.00304  -0.00131  -0.00376   1.87359
   A34        1.97499   0.00020   0.00313  -0.00027  -0.00775   1.96725
   A35        1.90746  -0.00034   0.00132  -0.00086   0.00360   1.91106
   A36        1.90859   0.00021   0.00050  -0.00034   0.00475   1.91333
   A37        1.90590   0.00014   0.00102  -0.00208   0.00148   1.90738
   A38        1.90678  -0.00023  -0.00697   0.00251  -0.00310   1.90368
   A39        1.85637   0.00000   0.00088   0.00112   0.00155   1.85792
   A40        2.30887   0.00009   0.00693   0.00120  -0.00250   2.30637
   A41        2.14833  -0.00004  -0.00866  -0.00003   0.00059   2.14893
   A42        1.82592  -0.00005   0.00129  -0.00110   0.00196   1.82788
   A43        1.91299   0.00018  -0.00134   0.00231  -0.00019   1.91280
   A44        2.23601   0.00008   0.00031  -0.00108  -0.00164   2.23437
   A45        2.13409  -0.00026   0.00093  -0.00122   0.00171   2.13579
   A46        1.91460  -0.00002  -0.00166  -0.00051  -0.00263   1.91197
   A47        2.18199  -0.00003   0.00202   0.00017   0.00486   2.18685
   A48        2.18659   0.00005  -0.00036   0.00035  -0.00226   2.18433
   A49        1.91072  -0.00022   0.00055   0.00172  -0.00275   1.90797
   A50        2.16740   0.00008  -0.00047  -0.00032   0.00007   2.16747
   A51        2.20507   0.00013  -0.00018  -0.00140   0.00268   2.20775
   A52        1.86054   0.00011   0.00115  -0.00242   0.00361   1.86415
   A53        2.16885   0.00003   0.00940   0.00293  -0.00355   2.16529
   A54        2.25378  -0.00014  -0.01059  -0.00051  -0.00007   2.25371
   A55        1.94568  -0.00031   0.00096   0.00096   0.00799   1.95367
   A56        2.11727  -0.00001  -0.05394  -0.00103  -0.05374   2.06353
   A57        2.20533   0.00033   0.04443   0.00010   0.04746   2.25279
   A58        1.88445   0.00004   0.00046  -0.00005   0.00072   1.88517
   A59        1.87675   0.00008   0.00062   0.00061   0.00148   1.87823
   A60        1.94371  -0.00020  -0.00003  -0.00116  -0.00109   1.94262
   A61        1.88213  -0.00002  -0.00057   0.00009   0.00027   1.88240
   A62        1.94714   0.00006   0.00060  -0.00031  -0.00043   1.94671
   A63        1.92696   0.00004  -0.00105   0.00087  -0.00081   1.92615
   A64        1.91873   0.00011   0.00211  -0.00077   0.00124   1.91997
   A65        1.91251   0.00003  -0.00184   0.00013  -0.00209   1.91042
   A66        1.94341  -0.00021   0.00045  -0.00079  -0.00102   1.94239
   A67        1.86694  -0.00003  -0.00280  -0.00047  -0.00306   1.86388
   A68        1.90797   0.00006   0.00131   0.00088   0.00247   1.91044
   A69        1.91270   0.00005   0.00066   0.00105   0.00240   1.91510
   A70        1.90127  -0.00008  -0.00356  -0.00106  -0.00400   1.89727
   A71        1.91252  -0.00005   0.00297   0.00014   0.00345   1.91597
   A72        1.95231   0.00015   0.00104   0.00110   0.00141   1.95372
   A73        1.87808   0.00005   0.00087   0.00032   0.00143   1.87951
   A74        1.91905  -0.00008  -0.00409  -0.00033  -0.00416   1.91490
   A75        1.89914   0.00000   0.00279  -0.00019   0.00189   1.90103
   A76        2.13860   0.00020   0.00412   0.00102   0.00229   2.14088
   A77        2.06278  -0.00017  -0.00322  -0.00072  -0.00254   2.06024
   A78        2.08124  -0.00003  -0.00086  -0.00037   0.00028   2.08152
   A79        2.11194  -0.00003   0.00228  -0.00027   0.00201   2.11394
   A80        2.11662   0.00001  -0.00141   0.00041  -0.00101   2.11562
   A81        2.05453   0.00002  -0.00091  -0.00014  -0.00105   2.05348
   A82        1.92216   0.00015   0.03360   0.00821   0.03218   1.95434
   A83        1.85802   0.00024   0.04872  -0.00007   0.05216   1.91018
   A84        2.08488  -0.00018  -0.01053  -0.00472  -0.01176   2.07312
   A85        1.90218  -0.00010  -0.02532   0.00176  -0.02140   1.88078
   A86        2.02185   0.00008  -0.01229   0.00132  -0.00827   2.01358
   A87        1.63697  -0.00023  -0.04237  -0.00900  -0.05342   1.58354
   A88        2.79848   0.00001  -0.01841  -0.01046  -0.02903   2.76945
   A89        3.44828   0.00017   0.01610   0.00247   0.02090   3.46918
    D1       -1.02371   0.00007  -0.01462  -0.00227  -0.01665  -1.04036
    D2        1.09024  -0.00002  -0.01869  -0.00084  -0.02017   1.07006
    D3        3.11864   0.00002  -0.01752  -0.00188  -0.01875   3.09990
    D4       -3.10990   0.00007  -0.01418  -0.00273  -0.01683  -3.12673
    D5       -0.99595  -0.00002  -0.01825  -0.00130  -0.02035  -1.01631
    D6        1.03246   0.00002  -0.01707  -0.00233  -0.01893   1.01353
    D7        1.10013   0.00005  -0.02214  -0.00314  -0.02482   1.07531
    D8       -3.06911  -0.00005  -0.02621  -0.00171  -0.02835  -3.09746
    D9       -1.04070  -0.00001  -0.02504  -0.00274  -0.02692  -1.06762
   D10        2.14661   0.00001  -0.22629  -0.00929  -0.23526   1.91135
   D11       -0.98202  -0.00004  -0.21418  -0.00856  -0.22095  -1.20297
   D12        0.01842   0.00003  -0.22292  -0.00995  -0.23175  -0.21333
   D13       -3.11021  -0.00001  -0.21080  -0.00922  -0.21744   2.95554
   D14       -1.99747   0.00005  -0.22424  -0.00988  -0.23423  -2.23170
   D15        1.15709   0.00000  -0.21212  -0.00914  -0.21992   0.93716
   D16       -3.12796  -0.00009   0.01295  -0.00220   0.01394  -3.11401
   D17        0.02008  -0.00002   0.00840  -0.00103   0.00754   0.02761
   D18        0.00241  -0.00005   0.00241  -0.00282   0.00153   0.00394
   D19       -3.13274   0.00002  -0.00214  -0.00166  -0.00487  -3.13762
   D20        3.12986   0.00007  -0.01218   0.00431  -0.01035   3.11951
   D21       -0.00600   0.00005  -0.01894   0.00025  -0.01993  -0.02593
   D22       -0.00181   0.00003  -0.00294   0.00486   0.00063  -0.00118
   D23       -3.13767   0.00001  -0.00970   0.00079  -0.00895   3.13656
   D24       -0.00217   0.00005  -0.00104  -0.00019  -0.00314  -0.00531
   D25       -3.13306   0.00009   0.05720  -0.00188   0.05057  -3.08249
   D26        3.13343  -0.00001   0.00317  -0.00127   0.00283   3.13625
   D27        0.00253   0.00002   0.06141  -0.00296   0.05654   0.05907
   D28        0.00052   0.00000   0.00241  -0.00520  -0.00266  -0.00214
   D29       -3.13909  -0.00004  -0.00393  -0.00500  -0.00782   3.13627
   D30        3.13635   0.00002   0.00925  -0.00111   0.00696  -3.13988
   D31       -0.00326  -0.00002   0.00291  -0.00090   0.00179  -0.00147
   D32        0.00099  -0.00003  -0.00085   0.00328   0.00351   0.00450
   D33        3.13197  -0.00007  -0.05983   0.00500  -0.05344   3.07853
   D34        3.14054   0.00001   0.00565   0.00307   0.00883  -3.13382
   D35       -0.01166  -0.00002  -0.05333   0.00479  -0.04812  -0.05978
   D36       -2.55823  -0.00014   0.10780   0.01614   0.12682  -2.43141
   D37        1.66531  -0.00024   0.09150   0.00974   0.10208   1.76739
   D38       -0.15403  -0.00003   0.11690   0.02299   0.13970  -0.01433
   D39        0.59610  -0.00010   0.17782   0.01410   0.19294   0.78905
   D40       -1.46354  -0.00020   0.16153   0.00770   0.16820  -1.29534
   D41        3.00030   0.00000   0.18693   0.02095   0.20583  -3.07706
   D42       -1.05866   0.00005   0.00380   0.00922   0.01222  -1.04644
   D43        3.09670  -0.00002  -0.00058   0.01269   0.01299   3.10969
   D44        1.07111   0.00005  -0.00266   0.01201   0.00639   1.07750
   D45        1.06516   0.00016   0.01202   0.01027   0.02432   1.08948
   D46       -1.06267   0.00009   0.00765   0.01373   0.02510  -1.03757
   D47       -3.08825   0.00016   0.00556   0.01306   0.01849  -3.06976
   D48       -3.13940  -0.00009   0.01132   0.00720   0.01915  -3.12025
   D49        1.01596  -0.00017   0.00694   0.01067   0.01992   1.03588
   D50       -1.00962  -0.00010   0.00486   0.01000   0.01332  -0.99630
   D51       -0.42436   0.00023   0.61163   0.06813   0.68224   0.25788
   D52        2.70426   0.00054   0.62041   0.07701   0.70006  -2.87886
   D53        1.70434   0.00004   0.61618   0.06535   0.68267   2.38701
   D54       -1.45022   0.00034   0.62495   0.07424   0.70049  -0.74973
   D55       -2.55515   0.00000   0.61392   0.06693   0.68363  -1.87152
   D56        0.57348   0.00030   0.62269   0.07582   0.70144   1.27492
   D57        3.12949   0.00041   0.00942   0.00964   0.01906  -3.13464
   D58       -0.02630   0.00034   0.00084   0.00972   0.01091  -0.01538
   D59       -0.00088   0.00015   0.00185   0.00195   0.00363   0.00276
   D60        3.12652   0.00008  -0.00672   0.00202  -0.00451   3.12201
   D61       -3.13119  -0.00039  -0.00597  -0.01069  -0.01681   3.13519
   D62        0.00640  -0.00028  -0.01147  -0.00932  -0.02111  -0.01470
   D63        0.00049  -0.00016   0.00075  -0.00389  -0.00317  -0.00269
   D64        3.13808  -0.00004  -0.00476  -0.00252  -0.00747   3.13061
   D65        0.00096  -0.00009  -0.00379   0.00065  -0.00283  -0.00187
   D66       -3.13453  -0.00004  -0.01658   0.00014  -0.01667   3.13199
   D67       -3.12743  -0.00003   0.00421   0.00058   0.00480  -3.12263
   D68        0.02027   0.00002  -0.00859   0.00008  -0.00904   0.01123
   D69        0.00010   0.00011  -0.00319   0.00449   0.00152   0.00162
   D70       -3.14147  -0.00002   0.00290  -0.00131   0.00137  -3.14010
   D71       -3.13749  -0.00001   0.00233   0.00311   0.00579  -3.13169
   D72        0.00414  -0.00014   0.00842  -0.00269   0.00564   0.00978
   D73       -0.00063  -0.00001   0.00422  -0.00312   0.00077   0.00013
   D74        3.13445  -0.00006   0.01810  -0.00257   0.01553  -3.13320
   D75        3.14093   0.00012  -0.00196   0.00284   0.00092  -3.14133
   D76       -0.00717   0.00007   0.01191   0.00339   0.01568   0.00852
   D77        0.49644  -0.00012  -0.27815  -0.03103  -0.30999   0.18646
   D78        2.52865   0.00020  -0.21458  -0.02544  -0.24061   2.28804
   D79       -1.93689  -0.00010  -0.28683  -0.03466  -0.31998  -2.25686
   D80       -2.63760  -0.00006  -0.29412  -0.03165  -0.32707  -2.96468
   D81       -0.60540   0.00026  -0.23055  -0.02607  -0.25769  -0.86309
   D82        1.21225  -0.00004  -0.30280  -0.03529  -0.33706   0.87519
   D83       -2.25427   0.00029   0.22406   0.04552   0.26517  -1.98909
   D84        1.95614   0.00003   0.17012   0.03494   0.20880   2.16493
   D85       -0.12080   0.00006   0.20896   0.03691   0.24367   0.12286
   D86        0.68646   0.00030   0.23428   0.04586   0.27683   0.96329
   D87       -1.38632   0.00004   0.18034   0.03527   0.22045  -1.16587
   D88        2.81993   0.00007   0.21918   0.03724   0.25533   3.07525
   D89        3.10099   0.00004   0.00015   0.00287   0.00307   3.10406
   D90        1.05391   0.00000   0.00340   0.00382   0.00729   1.06120
   D91       -1.06502   0.00005   0.00353   0.00294   0.00635  -1.05867
   D92       -1.07524   0.00000   0.00111   0.00180   0.00293  -1.07231
   D93       -3.12232  -0.00005   0.00437   0.00274   0.00715  -3.11517
   D94        1.04194   0.00001   0.00449   0.00186   0.00622   1.04815
   D95        1.01737   0.00004   0.00009   0.00230   0.00245   1.01982
   D96       -1.02971  -0.00001   0.00334   0.00324   0.00667  -1.02304
   D97        3.13455   0.00005   0.00347   0.00236   0.00574   3.14028
   D98        0.97891  -0.00005  -0.01438   0.01738   0.00330   0.98221
   D99       -1.07149  -0.00003  -0.01505   0.01753   0.00193  -1.06956
   D100       3.10401  -0.00010  -0.02128   0.01696  -0.00374   3.10027
   D101       3.10234   0.00000  -0.01055   0.01649   0.00587   3.10821
   D102       1.05195   0.00001  -0.01123   0.01664   0.00450   1.05645
   D103      -1.05574  -0.00005  -0.01746   0.01607  -0.00117  -1.05691
   D104      -1.13991   0.00002  -0.01280   0.01703   0.00498  -1.13493
   D105       3.09288   0.00003  -0.01347   0.01718   0.00362   3.09649
   D106       0.98519  -0.00003  -0.01970   0.01661  -0.00205   0.98314
   D107       1.56537   0.00005   0.16997   0.02365   0.19211   1.75749
   D108      -1.53953   0.00009   0.16752   0.02554   0.19127  -1.34826
   D109      -2.60297   0.00000   0.16334   0.02282   0.18514  -2.41783
   D110       0.57532   0.00004   0.16089   0.02471   0.18430   0.75961
   D111      -0.55008   0.00002   0.16367   0.02290   0.18559  -0.36449
   D112       2.62821   0.00006   0.16122   0.02479   0.18474   2.81295
   D113      -0.89363   0.00002  -0.05520   0.00114  -0.04945  -0.94308
   D114       1.32423   0.00016  -0.02957   0.00856  -0.02527   1.29897
   D115      -2.92472  -0.00002  -0.08891   0.00632  -0.08105  -3.00577
   D116       2.32490  -0.00005  -0.04565   0.00953  -0.03229   2.29261
   D117      -1.74042   0.00008  -0.02001   0.01696  -0.00811  -1.74853
   D118       0.29381  -0.00009  -0.07936   0.01471  -0.06389   0.22992
   D119       3.08920  -0.00002  -0.00092  -0.00053  -0.00136   3.08783
   D120      -0.03719  -0.00002   0.00267  -0.00085   0.00189  -0.03530
   D121      -0.01694   0.00002  -0.00344   0.00127  -0.00223  -0.01917
   D122       3.13986   0.00002   0.00015   0.00095   0.00103   3.14089
         Item               Value     Threshold  Converged?
 Maximum Force            0.000537     0.000450     NO 
 RMS     Force            0.000139     0.000300     YES
 Maximum Displacement     1.246721     0.001800     NO 
 RMS     Displacement     0.272994     0.001200     NO 
 Predicted change in Energy=-1.239540D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062095    3.307741    1.827582
      2          6           0       -4.095568    2.735828    0.383325
      3          6           0       -2.744696    2.305323   -0.109854
      4          6           0       -2.199861    1.055673   -0.359182
      5          7           0       -1.710224    3.209534   -0.395688
      6          6           0       -0.602409    2.525101   -0.794790
      7          7           0       -0.862396    1.199973   -0.781868
      8          6           0        4.112061    2.286955    2.563085
      9          6           0        4.878397    1.452861    1.514053
     10          6           0        3.962013    0.713521    0.577484
     11          6           0        2.611808    0.839108    0.309477
     12          7           0        4.396700   -0.339750   -0.255263
     13          6           0        3.341983   -0.814258   -0.979428
     14          7           0        2.230146   -0.115921   -0.660005
     15          1           0       -3.682816    2.566271    2.540593
     16          1           0       -5.074408    3.589142    2.135930
     17          1           0       -3.433946    4.204996    1.900806
     18          1           0       -4.766716    1.870903    0.344200
     19          1           0       -4.519407    3.486318   -0.299117
     20          1           0       -2.675538    0.092631   -0.262632
     21          1           0       -1.779134    4.219513   -0.319789
     22          1           0        0.328427    2.993134   -1.076446
     23          1           0        3.467783    3.043928    2.085072
     24          1           0        3.494959    1.651248    3.219964
     25          1           0        4.827092    2.817790    3.200295
     26          1           0        5.537234    0.728307    2.028195
     27          1           0        5.540108    2.114470    0.924785
     28          1           0        1.906258    1.524586    0.754857
     29          1           0        5.349762   -0.687120   -0.313412
     30          1           0        3.409932   -1.624561   -1.692602
     31          8           0        0.436620   -0.380430   -3.430043
     32          1           0        0.050450   -1.151540   -3.892050
     33          1           0        0.692841    0.328519   -4.053545
     34          6           0       -2.877938   -3.551935    2.497946
     35          1           0       -2.461108   -4.484995    2.900035
     36          1           0       -2.463341   -2.716836    3.078459
     37          1           0       -3.961570   -3.572984    2.665958
     38          6           0       -2.571081   -3.403531    0.994644
     39          1           0       -3.030466   -2.481993    0.605716
     40          1           0       -3.023337   -4.240545    0.444255
     41          6           0       -1.027682   -3.369142    0.729916
     42          1           0       -0.577345   -4.277469    1.152918
     43          1           0       -0.582969   -2.508031    1.241005
     44          6           0       -0.709127   -3.281521   -0.746870
     45          8           0       -0.378317   -2.173770   -1.324532
     46          7           0       -0.817584   -4.400763   -1.484567
     47          1           0       -0.660327   -4.385503   -2.487116
     48          1           0       -1.074731   -5.286239   -1.061728
     49         30           0        0.339521   -0.327903   -1.363006
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553732   0.000000
     3  C    2.548341   1.501138   0.000000
     4  C    3.649885   2.639686   1.385869   0.000000
     5  N    3.237880   2.553650   1.403364   2.209116   0.000000
     6  C    4.411212   3.692496   2.259831   2.213781   1.361979
     7  N    4.635730   3.764297   2.283956   1.410071   2.215013
     8  C    8.270417   8.504001   7.359352   7.063715   6.595794
     9  C    9.136261   9.135458   7.840619   7.332701   7.081167
    10  C    8.525199   8.309756   6.927208   6.242043   6.273071
    11  C    7.275972   6.970789   5.569359   4.862732   4.979572
    12  N    9.444239   9.054590   7.616896   6.743340   7.064819
    13  C    8.926956   8.353285   6.894607   5.881614   6.485094
    14  N    7.582997   7.016814   5.560049   4.592177   5.162851
    15  H    1.096365   2.202935   2.823657   3.590231   3.595366
    16  H    1.095008   2.181260   3.481278   4.572424   4.227402
    17  H    1.097725   2.213357   2.850715   4.068015   3.039086
    18  H    2.182067   1.095474   2.117415   2.783539   3.417822
    19  H    2.182630   1.099364   2.140133   3.360348   2.824437
    20  H    4.077801   3.069240   2.219037   1.078443   3.265673
    21  H    3.264114   2.839288   2.154184   3.191935   1.015169
    22  H    5.273427   4.665712   3.294157   3.265037   2.160175
    23  H    7.538896   7.758553   6.630093   6.484575   5.743983
    24  H    7.860773   8.175509   7.102732   6.752479   6.526494
    25  H    9.007888   9.357132   8.279595   8.071741   7.471349
    26  H    9.941873   9.976303   8.697621   8.103665   8.034759
    27  H    9.718088   9.670859   8.351340   7.916865   7.450512
    28  H    6.320729   6.134091   4.794648   4.280325   4.152318
    29  H   10.446331  10.070565   8.632289   7.748306   8.064372
    30  H    9.620316   8.924965   7.471849   6.358572   7.160060
    31  O    7.841152   6.692800   5.325195   4.294603   5.167601
    32  H    8.337409   7.111956   5.836758   4.734643   5.860331
    33  H    8.128520   6.957716   5.592594   4.748136   5.239741
    34  C    6.993337   6.744643   6.412943   5.463792   7.446753
    35  H    8.027456   7.819564   7.432919   6.433487   8.404249
    36  H    6.357376   6.297575   5.955382   5.110638   6.910770
    37  H    6.932342   6.710401   6.613654   5.803409   7.774625
    38  C    6.925177   6.355274   5.817308   4.674949   6.812248
    39  H    6.006516   5.330061   4.848927   3.759789   5.927843
    40  H    7.743981   7.058553   6.575186   5.419737   7.611403
    41  C    7.415746   6.841250   5.987729   4.705223   6.709085
    42  H    8.374608   7.883940   7.044512   5.775934   7.728959
    43  H    6.802323   6.369618   5.446675   4.227875   6.053100
    44  C    7.828702   6.996700   5.980147   4.602591   6.577182
    45  O    7.317992   6.390531   5.209363   3.831348   5.622872
    46  N    8.995455   8.072492   7.111623   5.740199   7.739450
    47  H    9.453817   8.411520   7.400211   6.041910   7.947386
    48  H    9.546148   8.692939   7.831134   6.479147   8.545503
    49  Zn   6.540029   5.666228   4.244604   3.061113   4.201264
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350453   0.000000
     8  C    5.792950   6.092246   0.000000
     9  C    6.043152   6.188045   1.543843   0.000000
    10  C    5.098912   5.035811   2.537877   1.504508   0.000000
    11  C    3.793833   3.659419   3.070142   2.639151   1.382264
    12  N    5.787016   5.505102   3.863119   2.564365   1.411312
    13  C    5.171425   4.666150   4.770739   3.703761   2.267713
    14  N    3.875117   3.363071   4.438888   3.768400   2.284451
    15  H    4.540417   4.567307   7.799913   8.694126   8.107397
    16  H    5.451613   5.653558   9.288130  10.198468   9.610143
    17  H    4.255101   4.779097   7.814071   8.764637   8.285034
    18  H    4.366546   4.118481   9.161290   9.724788   8.808215
    19  H    4.063558   4.339833   9.172400   9.784746   8.966121
    20  H    3.240057   2.187075   7.672759   7.878373   6.719255
    21  H    2.116918   3.189287   6.837538   7.439090   6.786594
    22  H    1.079278   2.172616   5.297241   5.457595   4.597289
    23  H    5.012908   5.510895   1.102996   2.201678   2.819198
    24  H    5.802611   5.933368   1.102918   2.205310   2.842564
    25  H    6.747285   7.130584   1.095030   2.170040   3.472095
    26  H    6.992348   7.005297   2.178672   1.106069   2.141519
    27  H    6.391875   6.688873   2.180160   1.105814   2.138612
    28  H    3.113816   3.183134   2.952365   3.068408   2.217074
    29  H    6.780740   6.509338   4.318711   2.853302   2.163640
    30  H    5.841630   5.201943   5.822698   4.680764   3.305255
    31  O    4.057863   3.346334   7.519402   6.894521   5.448431
    32  H    4.851487   4.004513   8.365925   7.701812   6.225392
    33  H    4.137889   3.725864   7.701060   7.055576   5.681737
    34  C    7.276710   6.115572   9.108071   9.283143   8.286568
    35  H    8.139285   6.959250   9.443484   9.541877   8.583431
    36  H    6.778129   5.727700   8.278855   8.586900   7.701129
    37  H    7.774792   6.653834   9.976623  10.233818   9.247649
    38  C    6.498186   5.221863   8.916615   8.907808   7.733399
    39  H    5.738281   4.492526   8.808510   8.880218   7.688099
    40  H    7.291783   5.980994   9.900082   9.797793   8.564791
    41  C    6.103088   4.815560   7.859319   7.664747   6.448908
    42  H    7.075956   5.816101   8.189674   7.920368   6.771032
    43  H    5.429297   4.233130   6.839817   6.752018   5.610305
    44  C    5.807801   4.484251   8.075122   7.664631   6.287593
    45  O    4.733945   3.451226   7.427997   6.988781   5.549106
    46  N    6.963454   5.644824   9.241778   8.700623   7.297431
    47  H    7.115039   5.843479   9.633376   8.987398   7.533781
    48  H    7.830158   6.495718   9.868909   9.353601   8.003307
    49  Zn   3.057734   2.028973   6.040177   5.661270   4.239400
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.212347   0.000000
    13  C    2.219922   1.364552   0.000000
    14  N    1.413380   2.215372   1.351254   0.000000
    15  H    6.898062   9.029970   8.553732   7.238861   0.000000
    16  H    8.365198  10.528812   9.996550   8.654551   1.773850
    17  H    7.100188   9.307114   8.910773   7.570338   1.776706
    18  H    7.450397   9.445345   8.643672   7.342477   2.546079
    19  H    7.631012   9.702458   8.986614   7.659167   3.100053
    20  H    5.370341   7.085447   6.127545   4.926169   3.871895
    21  H    5.577050   7.676717   7.211090   5.914902   3.813005
    22  H    3.431390   5.322904   4.856662   3.668267   5.418049
    23  H    2.957475   4.217740   4.928751   4.364841   7.180997
    24  H    3.148089   4.105413   4.872066   4.447112   7.267687
    25  H    4.144815   4.700657   5.733010   5.500246   8.539146
    26  H    3.394759   2.766902   4.030439   4.344649   9.415413
    27  H    3.252705   2.953488   4.127376   4.294421   9.374289
    28  H    1.079835   3.270840   3.246420   2.190434   5.959171
    29  H    3.195897   1.016058   2.119179   3.190361  10.015856
    30  H    3.273375   2.165731   1.081584   2.175809   9.262294
    31  O    4.494745   5.075738   3.825553   3.310561   7.829515
    32  H    5.308112   5.724955   4.408095   4.033570   8.314944
    33  H    4.793651   5.347158   4.215932   3.751925   8.224146
    34  C    7.362605   8.415382   7.633768   6.918914   6.171069
    35  H    7.796893   8.612113   7.886724   7.332842   7.165342
    36  H    6.787425   7.989018   7.334033   6.539854   5.448636
    37  H    8.260076   9.425923   8.616339   7.832667   6.146859
    38  C    6.732888   7.713559   6.750231   6.049630   6.266135
    39  H    6.553833   7.777743   6.775111   5.905454   5.445574
    40  H    7.587879   8.412044   7.367742   6.769860   7.152782
    41  C    5.579607   6.290605   5.342589   4.809238   6.749623
    42  H    6.087812   6.498441   5.648173   5.337338   7.642406
    43  H    4.719924   5.633593   4.817098   4.153270   6.086586
    44  C    5.396672   5.913135   4.748996   4.320637   7.338046
    45  O    4.548436   5.225683   3.975928   3.388277   6.951755
    46  N    6.514259   6.722483   5.515449   5.322446   8.541138
    47  H    6.769370   6.850023   5.571840   5.470147   9.096179
    48  H    7.279468   7.419886   6.285917   6.149454   9.024452
    49  Zn   3.053261   4.205703   3.065689   2.028203   6.308211
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767958   0.000000
    18  H    2.501463   3.106008   0.000000
    19  H    2.499610   2.556245   1.756298   0.000000
    20  H    4.871679   4.708204   2.811320   3.862421   0.000000
    21  H    4.157734   2.769415   3.857783   2.836741   4.223501
    22  H    6.313890   4.948544   5.407228   4.934467   4.254294
    23  H    8.559723   7.001135   8.497858   8.347171   7.208485
    24  H    8.852379   7.501435   8.750631   8.943237   7.254847
    25  H    9.988372   8.476896  10.054602  10.002493   8.701024
    26  H   10.991039   9.622144  10.502988  10.684524   8.549948
    27  H   10.784687   9.265881  10.326036  10.226131   8.543690
    28  H    7.409417   6.084043   6.694562   6.800620   4.906999
    29  H   11.530352  10.295100  10.455576  10.715330   8.063253
    30  H   10.668851   9.681682   9.122740   9.536105   6.482786
    31  O    8.781173   8.026542   6.810882   7.022581   4.465626
    32  H    9.223599   8.625002   7.091266   7.436564   4.706554
    33  H    9.066555   8.216553   7.178152   7.157860   5.076677
    34  C    7.480007   7.799724   6.132967   7.749515   4.576529
    35  H    8.520850   8.801183   7.228110   8.832498   5.568044
    36  H    6.889948   7.088067   5.816275   7.356259   4.370471
    37  H    7.267420   7.833315   5.972833   7.677018   4.864900
    38  C    7.514430   7.710729   5.750091   7.275975   3.716827
    39  H    6.586192   6.823186   4.693683   6.217427   2.740199
    40  H    8.268776   8.580053   6.356035   7.905393   4.404211
    41  C    8.171326   8.032972   6.448816   7.761983   3.960360
    42  H    9.114464   8.981743   7.483805   8.827494   5.050146
    43  H    7.625578   7.323124   6.122341   7.334831   3.661040
    44  C    8.635521   8.395401   6.648453   7.779612   3.935246
    45  O    8.199952   7.773566   6.196942   7.087785   3.397268
    46  N    9.750237   9.610681   7.633730   8.792886   5.013553
    47  H   10.220158  10.037106   8.001337   9.035785   5.391020
    48  H   10.246698  10.218906   8.175088   9.455428   5.668632
    49  Zn   7.542972   6.740823   5.815751   6.268120   3.237013
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.553106   0.000000
    23  H    5.890288   4.455707   0.000000
    24  H    6.851416   5.503337   1.796741   0.000000
    25  H    7.615645   6.209609   1.772734   1.770815   0.000000
    26  H    8.439834   6.473014   3.106117   2.538311   2.498811
    27  H    7.716961   5.651424   2.550429   3.108867   2.486160
    28  H    4.690375   2.828402   2.552690   2.935433   4.022911
    29  H    8.654263   6.272185   4.818225   4.625258   4.990362
    30  H    7.935000   5.585555   6.005743   5.905206   6.758939
    31  O    5.978522   4.114859   7.164542   7.596299   8.571245
    32  H    6.704971   5.018289   8.062635   8.384569   9.427260
    33  H    5.932236   4.011993   7.263357   7.906036   8.712444
    34  C    8.339209   8.117572   9.162098   8.258828  10.021685
    35  H    9.305957   8.917193   9.617723   8.557486  10.321758
    36  H    7.754300   7.593481   8.327751   7.389284   9.154089
    37  H    8.625586   8.690430   9.965753   9.121368  10.879711
    38  C    7.775971   7.322150   8.900934   8.203639   9.914772
    39  H    6.879868   6.639944   8.657455   8.154701   9.826534
    40  H    8.585127   8.116217   9.893961   9.214444  10.910779
    41  C    7.697678   6.751335   7.948151   7.201315   8.869006
    42  H    8.707002   7.658470   8.416342   7.483718   9.151087
    43  H    7.009048   6.038546   6.924254   6.151860   7.840405
    44  C    7.588994   6.368394   8.091834   7.598837   9.134081
    45  O    6.621621   5.220913   7.324087   7.091226   8.513872
    46  N    8.751597   7.493305   9.302156   8.795310  10.291638
    47  H    8.944012   7.577066   9.651043   9.288678  10.693262
    48  H    9.560648   8.397446   9.996422   9.345785  10.893651
    49  Zn   5.124061   3.333397   5.748435   5.905713   7.131437
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.771713   0.000000
    28  H    3.929305   3.685336   0.000000
    29  H    2.742572   3.068920   4.229724   0.000000
    30  H    4.889349   5.036736   4.262419   2.558105   0.000000
    31  O    7.552346   7.157838   4.827247   5.826355   3.661577
    32  H    8.287817   8.000316   5.674453   6.411321   4.043196
    33  H    7.785597   7.174216   5.101341   6.058632   4.095260
    34  C    9.452844  10.268713   7.190129   9.154559   7.798254
    35  H    9.587080  10.558125   7.732448   9.260659   7.983953
    36  H    8.773897   9.593488   6.517836   8.756091   7.645353
    37  H   10.446777  11.209849   8.004308  10.193418   8.782507
    38  C    9.158881   9.810433   6.662612   8.475238   6.794008
    39  H    9.259318   9.730571   6.359730   8.619432   6.891747
    40  H   10.024058  10.674723   7.591714   9.127414   7.266119
    41  C    7.846830   8.558261   5.705892   6.996683   5.348324
    42  H    7.950597   8.850546   6.323811   7.083173   5.570752
    43  H    6.967815   7.678514   4.763885   6.397596   5.032874
    44  C    7.924440   8.424019   5.673984   6.605221   4.539447
    45  O    7.393009   7.646972   4.818816   6.003615   3.845509
    46  N    8.889914   9.416660   6.895223   7.293758   5.061864
    47  H    9.216771   9.609168   7.212968   7.384051   4.982074
    48  H    9.457298  10.122886   7.653341   7.936372   5.823924
    49  Zn   6.295399   6.184277   3.220516   5.131589   3.349235
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.978359   0.000000
    33  H    0.978270   1.621518   0.000000
    34  C    7.495718   7.427610   8.410138   0.000000
    35  H    8.081719   7.971968   9.026051   1.098192   0.000000
    36  H    7.498611   7.573460   8.372643   1.098306   1.777141
    37  H    8.166866   8.060221   9.057427   1.096782   1.771424
    38  C    6.145182   5.985287   7.075705   1.541461   2.193667
    39  H    5.720542   5.611778   6.593232   2.179122   3.098401
    40  H    6.471629   6.147655   7.410569   2.170938   2.531149
    41  C    5.327460   5.238577   6.286047   2.565695   2.830064
    42  H    6.100702   5.968020   7.066524   2.761924   2.577605
    43  H    5.233062   5.346918   6.140518   2.817182   3.191892
    44  C    4.114424   3.873749   5.092348   3.912249   4.221102
    45  O    2.883291   2.796595   3.854393   4.770616   5.246594
    46  N    4.639071   4.136050   5.589915   4.563549   4.683269
    47  H    4.258288   3.596883   5.148473   5.519373   5.681031
    48  H    5.653323   5.135415   6.603089   4.350936   4.273126
    49  Zn   2.069984   2.675444   2.791904   5.971044   6.580156
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.774215   0.000000
    38  C    2.196689   2.180703   0.000000
    39  H    2.547791   2.510341   1.100696   0.000000
    40  H    3.094240   2.502375   1.099116   1.765964   0.000000
    41  C    2.828830   3.521010   1.566316   2.193993   2.196267
    42  H    3.114525   3.773403   2.182614   3.088846   2.546850
    43  H    2.637354   3.818319   2.194357   2.528737   3.097065
    44  C    4.246090   4.723423   2.552377   2.803096   2.773819
    45  O    4.901895   5.542699   3.420395   3.294655   3.794245
    46  N    5.134719   5.272260   3.196203   3.598307   2.934514
    47  H    6.083662   6.173537   4.091198   4.336649   3.767992
    48  H    5.066678   5.016445   3.164225   3.803823   2.675542
    49  Zn   5.769718   6.727740   4.846607   4.457890   5.466605
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.098541   0.000000
    43  H    1.095670   1.771638   0.000000
    44  C    1.513291   2.149063   2.136784   0.000000
    45  O    2.464010   3.256213   2.595302   1.292378   0.000000
    46  N    2.452003   2.651272   3.326593   1.344865   2.275536
    47  H    3.393705   3.642582   4.174898   2.061459   2.514537
    48  H    2.624398   2.483882   3.641819   2.061964   3.200238
    49  Zn   3.936838   4.771748   3.519207   3.194236   1.980908
                   46         47         48         49
    46  N    0.000000
    47  H    1.014922   0.000000
    48  H    1.014389   1.736314   0.000000
    49  Zn   4.235783   4.327521   5.164878   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.540297   -4.324435    1.217942
      2          6           0        3.648418   -3.513429   -0.102915
      3          6           0        2.379752   -2.792676   -0.455644
      4          6           0        2.042941   -1.448359   -0.457698
      5          7           0        1.208136   -3.455089   -0.853079
      6          6           0        0.221854   -2.543302   -1.078639
      7          7           0        0.694636   -1.300443   -0.843046
      8          6           0       -4.347984   -2.173522    2.462281
      9          6           0       -4.981159   -1.052958    1.609708
     10          6           0       -3.968323   -0.310885    0.780834
     11          6           0       -2.660165   -0.597914    0.438793
     12          7           0       -4.235845    0.930869    0.165790
     13          6           0       -3.127060    1.355580   -0.506682
     14          7           0       -2.140082    0.444066   -0.362102
     15          1           0        3.296043   -3.673604    2.065748
     16          1           0        4.496958   -4.813478    1.429322
     17          1           0        2.775186   -5.109291    1.157895
     18          1           0        4.451104   -2.772925   -0.016830
     19          1           0        3.935546   -4.185592   -0.924107
     20          1           0        2.670503   -0.606222   -0.212725
     21          1           0        1.112341   -4.460114   -0.959455
     22          1           0       -0.776327   -2.799460   -1.399355
     23          1           0       -3.841869   -2.923810    1.831792
     24          1           0       -3.627238   -1.772817    3.194666
     25          1           0       -5.131942   -2.690919    3.025132
     26          1           0       -5.506470   -0.338369    2.270616
     27          1           0       -5.749287   -1.483974    0.941106
     28          1           0       -2.070318   -1.455453    0.726460
     29          1           0       -5.120143    1.429338    0.209629
     30          1           0       -3.070909    2.281849   -1.062285
     31          8           0       -0.362451    0.917976   -3.114419
     32          1           0        0.138471    1.688952   -3.448871
     33          1           0       -0.738704    0.383053   -3.841952
     34          6           0        3.499379    2.400454    3.136527
     35          1           0        3.245413    3.299422    3.713920
     36          1           0        2.961468    1.550430    3.577422
     37          1           0        4.573962    2.219097    3.260267
     38          6           0        3.153523    2.576748    1.644747
     39          1           0        3.451516    1.679853    1.080555
     40          1           0        3.729278    3.417226    1.232244
     41          6           0        1.621974    2.835370    1.442717
     42          1           0        1.331182    3.711848    2.037712
     43          1           0        1.049236    1.977413    1.812007
     44          6           0        1.274826    3.067723   -0.011776
     45          8           0        0.760520    2.149189   -0.761459
     46          7           0        1.555087    4.270414   -0.544363
     47          1           0        1.384837    4.461748   -1.526440
     48          1           0        1.958519    5.012828    0.016928
     49         30           0       -0.249202    0.477886   -1.094932
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1983416      0.1637555      0.1201471
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1917.7326123621 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12355 LenP2D=   47369.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999890    0.013423   -0.000046    0.006360 Ang=   1.70 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08982419     A.U. after   13 cycles
            NFock= 13  Conv=0.96D-08     -V/T= 1.9596
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12355 LenP2D=   47369.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000690522    0.000365125    0.000593831
      3        6           0.000280226   -0.000183783   -0.000658494
      4        6           0.000289685    0.001108432    0.000352454
      5        7          -0.000301667    0.000184205    0.000301001
      6        6           0.001405918   -0.000507595    0.000081201
      7        7          -0.001469714   -0.001316154   -0.001047891
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.003607476   -0.000988865   -0.000266348
     10        6           0.003847676   -0.004331173   -0.001905218
     11        6          -0.002295089   -0.001293247   -0.000864720
     12        7          -0.001687919    0.002486774    0.001046203
     13        6          -0.000810799    0.001670833    0.000836565
     14        7           0.000619931   -0.000054100   -0.000271295
     15        1          -0.000144696    0.000080103   -0.000164455
     16        1           0.000104780    0.000033708    0.000129418
     17        1          -0.000095955    0.000034985   -0.000207455
     18        1          -0.000068006    0.000147806    0.000418423
     19        1           0.000204721   -0.000217022    0.000162541
     20        1           0.000284710    0.000324050   -0.000206099
     21        1          -0.000256977   -0.000476622    0.000085093
     22        1          -0.000412498   -0.000284708   -0.000115116
     23        1           0.002053457   -0.002424484    0.002092228
     24        1           0.001731110    0.002104418   -0.003388552
     25        1          -0.000533093    0.000592395   -0.000230131
     26        1          -0.002537710    0.003001752   -0.001986053
     27        1          -0.001995216   -0.002060260    0.002572583
     28        1           0.000901409   -0.002028568   -0.000659586
     29        1          -0.000852881    0.000481502    0.000725720
     30        1          -0.000337632    0.001901560    0.001401064
     31        8          -0.001409446    0.000324010   -0.001335691
     32        1           0.001005966    0.001666678   -0.000078887
     33        1          -0.000157776   -0.001990024    0.000914113
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000357447    0.000634898   -0.000149199
     36        1          -0.000274285   -0.000421475   -0.000099379
     37        1           0.000809308    0.000069983    0.000002585
     38        6           0.000516739    0.000297740   -0.000281741
     39        1           0.000389584   -0.000723054    0.000173141
     40        1           0.000316111    0.000370588    0.000123267
     41        6          -0.000864870   -0.000475381    0.000427071
     42        1          -0.000191993    0.000490448   -0.000245829
     43        1          -0.000335884   -0.000443649   -0.000254638
     44        6           0.000003346    0.000914107    0.000078041
     45        8          -0.000202812   -0.000649693    0.000011934
     46        7          -0.000076747   -0.000383952   -0.000037746
     47        1           0.000174629    0.000093891   -0.000039322
     48        1          -0.000118772    0.000110394   -0.000068346
     49       30           0.002087094    0.000716662    0.000061847
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004331173 RMS     0.001136298

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.004918180 RMS     0.000823731
 Search for a local minimum.
 Step number  27 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   26   27
 DE=  5.96D-04 DEPred=-1.24D-04 R=-4.81D+00
 Trust test=-4.81D+00 RLast= 2.12D+00 DXMaxT set to 7.50D-01
 ITU= -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00068   0.00147   0.00189   0.00229   0.00234
     Eigenvalues ---    0.00241   0.00260   0.00564   0.00627   0.00730
     Eigenvalues ---    0.01022   0.01528   0.01624   0.01711   0.01904
     Eigenvalues ---    0.01936   0.01955   0.02082   0.02089   0.02251
     Eigenvalues ---    0.02301   0.02338   0.02412   0.02690   0.03202
     Eigenvalues ---    0.03482   0.03610   0.03691   0.03788   0.04033
     Eigenvalues ---    0.04098   0.04305   0.04406   0.04654   0.04848
     Eigenvalues ---    0.04936   0.05309   0.05329   0.05356   0.05363
     Eigenvalues ---    0.05403   0.05439   0.05499   0.05559   0.05654
     Eigenvalues ---    0.06679   0.07397   0.08058   0.09159   0.09491
     Eigenvalues ---    0.09522   0.11128   0.11963   0.12357   0.12629
     Eigenvalues ---    0.12901   0.12938   0.13252   0.14138   0.14808
     Eigenvalues ---    0.15758   0.15938   0.15969   0.15992   0.15998
     Eigenvalues ---    0.15999   0.16001   0.16001   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16035   0.16040   0.16055
     Eigenvalues ---    0.16095   0.16140   0.16189   0.16558   0.17403
     Eigenvalues ---    0.20302   0.21994   0.22273   0.22375   0.22896
     Eigenvalues ---    0.23217   0.23463   0.23945   0.24285   0.25036
     Eigenvalues ---    0.25384   0.25707   0.27177   0.27491   0.27807
     Eigenvalues ---    0.28510   0.30387   0.30704   0.32239   0.32536
     Eigenvalues ---    0.33468   0.33624   0.33869   0.33874   0.33893
     Eigenvalues ---    0.33960   0.33968   0.33984   0.34051   0.34069
     Eigenvalues ---    0.34156   0.34183   0.34187   0.34194   0.34239
     Eigenvalues ---    0.34265   0.36077   0.36282   0.36387   0.36444
     Eigenvalues ---    0.39662   0.40149   0.42533   0.43004   0.44653
     Eigenvalues ---    0.44961   0.45128   0.45170   0.45335   0.45632
     Eigenvalues ---    0.50380   0.50960   0.51428   0.51809   0.53360
     Eigenvalues ---    0.53671   0.56639   0.700521000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    27   26   25   24   23
 RFO step:  Lambda=-3.87473802D-04.
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T  En-DIIS coefs:    0.43752    0.00467    0.43618    0.00452    0.11711
 Iteration  1 RMS(Cart)=  0.15959415 RMS(Int)=  0.04342761
 Iteration  2 RMS(Cart)=  0.08258275 RMS(Int)=  0.01348990
 Iteration  3 RMS(Cart)=  0.04688950 RMS(Int)=  0.00128777
 Iteration  4 RMS(Cart)=  0.00194717 RMS(Int)=  0.00043912
 Iteration  5 RMS(Cart)=  0.00000614 RMS(Int)=  0.00043909
 New curvilinear step failed, DQL= 1.54D-08 SP=-5.52D-01.
 ITry= 1 IFail=1 DXMaxC= 8.63D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15753875 RMS(Int)=  0.04232545
 Iteration  2 RMS(Cart)=  0.08488167 RMS(Int)=  0.01264591
 Iteration  3 RMS(Cart)=  0.04343298 RMS(Int)=  0.00113253
 Iteration  4 RMS(Cart)=  0.00168526 RMS(Int)=  0.00045474
 Iteration  5 RMS(Cart)=  0.00000525 RMS(Int)=  0.00045472
 New curvilinear step failed, DQL= 1.48D-08 SP=-4.99D-01.
 ITry= 2 IFail=1 DXMaxC= 8.45D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15554711 RMS(Int)=  0.04123119
 Iteration  2 RMS(Cart)=  0.08728638 RMS(Int)=  0.01182838
 Iteration  3 RMS(Cart)=  0.04000807 RMS(Int)=  0.00099645
 Iteration  4 RMS(Cart)=  0.00144588 RMS(Int)=  0.00047065
 Iteration  5 RMS(Cart)=  0.00000458 RMS(Int)=  0.00047065
 New curvilinear step failed, DQL= 1.25D-08 SP=-4.54D-01.
 ITry= 3 IFail=1 DXMaxC= 8.27D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15329096 RMS(Int)=  0.04014524
 Iteration  2 RMS(Cart)=  0.08945118 RMS(Int)=  0.01101972
 Iteration  3 RMS(Cart)=  0.03656842 RMS(Int)=  0.00087876
 Iteration  4 RMS(Cart)=  0.00122438 RMS(Int)=  0.00048680
 Iteration  5 RMS(Cart)=  0.00000204 RMS(Int)=  0.00048680
 New curvilinear step failed, DQL= 1.89D-05 SP=-1.34D-04.
 ITry= 4 IFail=1 DXMaxC= 8.09D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15109402 RMS(Int)=  0.03906613
 Iteration  2 RMS(Cart)=  0.09167738 RMS(Int)=  0.01024459
 Iteration  3 RMS(Cart)=  0.03316713 RMS(Int)=  0.00078251
 Iteration  4 RMS(Cart)=  0.00102481 RMS(Int)=  0.00050314
 New curvilinear step failed, DQL= 3.40D-05 SP=-1.14D-03.
 ITry= 5 IFail=1 DXMaxC= 7.92D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14897514 RMS(Int)=  0.03799437
 Iteration  2 RMS(Cart)=  0.09397224 RMS(Int)=  0.00951144
 Iteration  3 RMS(Cart)=  0.02981708 RMS(Int)=  0.00070839
 Iteration  4 RMS(Cart)=  0.00084700 RMS(Int)=  0.00051962
 New curvilinear step failed, DQL= 2.79D-05 SP=-8.43D-03.
 ITry= 6 IFail=1 DXMaxC= 7.74D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14693840 RMS(Int)=  0.03693046
 Iteration  2 RMS(Cart)=  0.09632488 RMS(Int)=  0.00882958
 Iteration  3 RMS(Cart)=  0.02653249 RMS(Int)=  0.00065606
 Iteration  4 RMS(Cart)=  0.00069042 RMS(Int)=  0.00053620
 New curvilinear step failed, DQL= 1.82D-05 SP=-1.87D-02.
 ITry= 7 IFail=1 DXMaxC= 7.57D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14498464 RMS(Int)=  0.03587532
 Iteration  2 RMS(Cart)=  0.09873693 RMS(Int)=  0.00821091
 Iteration  3 RMS(Cart)=  0.02333745 RMS(Int)=  0.00062385
 Iteration  4 RMS(Cart)=  0.00055477 RMS(Int)=  0.00055285
 New curvilinear step failed, DQL= 3.23D-06 SP=-1.16D-01.
 ITry= 8 IFail=1 DXMaxC= 7.39D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14278384 RMS(Int)=  0.03482051
 Iteration  2 RMS(Cart)=  0.10076500 RMS(Int)=  0.00763687
 Iteration  3 RMS(Cart)=  0.02019087 RMS(Int)=  0.00060813
 Iteration  4 RMS(Cart)=  0.00043328 RMS(Int)=  0.00056955
 New curvilinear step failed, DQL= 2.13D-06 SP=-1.68D-01.
 ITry= 9 IFail=1 DXMaxC= 7.29D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14057432 RMS(Int)=  0.03377164
 Iteration  2 RMS(Cart)=  0.10269873 RMS(Int)=  0.00714368
 Iteration  3 RMS(Cart)=  0.01719324 RMS(Int)=  0.00060568
 Iteration  4 RMS(Cart)=  0.00032930 RMS(Int)=  0.00058627
 New curvilinear step failed, DQL= 1.65D-06 SP=-1.87D-01.
 ITry=10 IFail=1 DXMaxC= 7.24D-01 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.03919753 RMS(Int)=  0.07324365 XScale=  5.00112958
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.03918073 RMS(Int)=  0.05506307 XScale=  2.50182928
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.03916009 RMS(Int)=  0.03712785 XScale=  1.66842206
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.03926981 RMS(Int)=  0.01968022 XScale=  1.25001621
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.04040053 RMS(Int)=  0.00560297 XScale=  0.99385342
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00808011 RMS(Int)=  0.01603746 XScale=  1.18904922
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00815157 RMS(Int)=  0.01237324 XScale=  1.13352676
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00827115 RMS(Int)=  0.00866724 XScale=  1.08274865
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00850811 RMS(Int)=  0.00488227 XScale=  1.03622902
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00922207 RMS(Int)=  0.00133103 XScale=  0.99414735
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00184441 RMS(Int)=  0.00401463 XScale=  1.02763400
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00187947 RMS(Int)=  0.00312708 XScale=  1.01932255
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00193037 RMS(Int)=  0.00221399 XScale=  1.01137946
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00201588 RMS(Int)=  0.00127328 XScale=  1.00400489
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00222308 RMS(Int)=  0.00048758 XScale=  0.99791391
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00044462 RMS(Int)=  0.00106469 XScale=  1.00279224
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00045355 RMS(Int)=  0.00085921 XScale=  1.00166754
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00046571 RMS(Int)=  0.00066395 XScale=  1.00066761
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00048457 RMS(Int)=  0.00049927 XScale=  0.99986978
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00052575 RMS(Int)=  0.00042175 XScale=  0.99951961
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00011012 RMS(Int)=  0.00041919 XScale=  1.00004474
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000623 RMS(Int)=  0.00041906 XScale=  1.00005356
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003737 RMS(Int)=  0.00004576 XScale=  5.03002437
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003730 RMS(Int)=  0.00003479 XScale=  2.51771014
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003722 RMS(Int)=  0.00002406 XScale=  1.68031444
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003713 RMS(Int)=  0.00001408 XScale=  1.26161205
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003708 RMS(Int)=  0.00000824 XScale=  1.01022649
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000289 RMS(Int)=  0.00000820 XScale=  1.01045076
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625   0.00008   0.00004   0.00000   0.00008  -7.67617
    Y1        6.25072   0.00007  -0.00002   0.00000  -0.00003   6.25070
    Z1        3.45363   0.00014   0.00000   0.00000   0.00001   3.45364
    X8        7.77067   0.00185  -0.00004   0.00000  -0.00008   7.77059
    Y8        4.32172  -0.00118   0.00000   0.00000   0.00001   4.32173
    Z8        4.84353  -0.00153   0.00000   0.00000  -0.00001   4.84352
   X34       -5.43851   0.00022   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71218   0.00006   0.00001   0.00000   0.00002  -6.71216
   Z34        4.72043  -0.00058   0.00000   0.00000   0.00000   4.72043
    R1        2.93613  -0.00033  -0.00277  -0.00074  -0.00354   2.93259
    R2        2.07183  -0.00021  -0.00020  -0.00049  -0.00069   2.07114
    R3        2.06927  -0.00005  -0.00026  -0.00011  -0.00037   2.06890
    R4        2.07440  -0.00004   0.00053   0.00008   0.00060   2.07500
    R5        2.83674   0.00106   0.00301   0.00140   0.00505   2.84179
    R6        2.07015  -0.00009  -0.00008  -0.00023  -0.00031   2.06983
    R7        2.07750  -0.00033  -0.00016  -0.00030  -0.00045   2.07704
    R8        2.61891  -0.00002  -0.00066   0.00050  -0.00006   2.61885
    R9        2.65197  -0.00041   0.00106  -0.00188  -0.00060   2.65137
   R10        2.66465   0.00000  -0.00046  -0.00022  -0.00045   2.66419
   R11        2.03796  -0.00043  -0.00056  -0.00094  -0.00150   2.03646
   R12        2.57377   0.00057   0.00052   0.00044   0.00139   2.57516
   R13        1.91839  -0.00045  -0.00061  -0.00087  -0.00148   1.91691
   R14        2.55199  -0.00047   0.00067  -0.00092  -0.00020   2.55179
   R15        2.03954  -0.00045  -0.00065  -0.00089  -0.00154   2.03800
   R16        3.83420  -0.00014   0.00118   0.00169   0.00338   3.83759
   R17        2.91744   0.00009   0.00273  -0.00183   0.00050   2.91794
   R18        2.08436  -0.00377  -0.00618  -0.00695  -0.01322   2.07114
   R19        2.08421  -0.00420  -0.00542  -0.00741  -0.01292   2.07129
   R20        2.06931  -0.00019  -0.00035  -0.00067  -0.00104   2.06827
   R21        2.84311   0.00119   0.00251   0.00092   0.00382   2.84693
   R22        2.09017  -0.00440  -0.00679  -0.00743  -0.01430   2.07587
   R23        2.08968  -0.00380  -0.00680  -0.00709  -0.01396   2.07572
   R24        2.61210   0.00199   0.00455   0.00158   0.00719   2.61929
   R25        2.66699  -0.00492  -0.00814  -0.00641  -0.01499   2.65200
   R26        2.67090  -0.00202  -0.00191  -0.00292  -0.00414   2.66676
   R27        2.04059  -0.00215  -0.00201  -0.00362  -0.00569   2.03490
   R28        2.57863  -0.00073  -0.00109  -0.00088  -0.00256   2.57607
   R29        1.92007  -0.00101  -0.00101  -0.00158  -0.00262   1.91745
   R30        2.55350  -0.00293  -0.00204  -0.00361  -0.00575   2.54775
   R31        2.04390  -0.00237  -0.00329  -0.00367  -0.00702   2.03688
   R32        3.83275   0.00011   0.00496  -0.00039   0.00521   3.83796
   R33        1.84883  -0.00167  -0.00152  -0.00195  -0.00349   1.84534
   R34        1.84866  -0.00207  -0.00096  -0.00319  -0.00417   1.84450
   R35        3.91170   0.00047   0.00927  -0.00691   0.00236   3.91406
   R36        2.07528  -0.00073  -0.00102  -0.00168  -0.00270   2.07258
   R37        2.07550  -0.00048  -0.00048  -0.00124  -0.00173   2.07377
   R38        2.07262  -0.00080  -0.00111  -0.00122  -0.00232   2.07029
   R39        2.91294   0.00031   0.00108  -0.00024   0.00084   2.91378
   R40        2.08001  -0.00083  -0.00154  -0.00142  -0.00296   2.07705
   R41        2.07703  -0.00047  -0.00045  -0.00130  -0.00175   2.07528
   R42        2.95991  -0.00110  -0.00287  -0.00215  -0.00505   2.95486
   R43        2.07594  -0.00058  -0.00201  -0.00089  -0.00291   2.07303
   R44        2.07052  -0.00060   0.00003  -0.00109  -0.00106   2.06946
   R45        2.85971   0.00032  -0.00011   0.00003  -0.00007   2.85964
   R46        2.44224  -0.00028  -0.00204   0.00109  -0.00083   2.44141
   R47        2.54143   0.00023   0.00088  -0.00091  -0.00003   2.54140
   R48        3.74337   0.00033  -0.00693  -0.00041  -0.00732   3.73605
   R49        1.91793   0.00007   0.00019   0.00001   0.00020   1.91812
   R50        1.91692  -0.00009  -0.00027  -0.00008  -0.00035   1.91656
    A1        1.94232  -0.00005   0.00165   0.00060   0.00225   1.94457
    A2        1.91392   0.00027   0.00042   0.00026   0.00068   1.91460
    A3        1.95541  -0.00029   0.00125  -0.00014   0.00111   1.95652
    A4        1.88650  -0.00009  -0.00112  -0.00040  -0.00152   1.88498
    A5        1.88752   0.00019   0.00177   0.00084   0.00262   1.89013
    A6        1.87567  -0.00003  -0.00428  -0.00123  -0.00551   1.87017
    A7        1.97313   0.00006   0.00303   0.00241   0.00689   1.98002
    A8        1.91455  -0.00019  -0.00077   0.00023  -0.00091   1.91364
    A9        1.91139  -0.00012  -0.00048  -0.00179  -0.00270   1.90869
   A10        1.88932   0.00024  -0.00005  -0.00011  -0.00061   1.88871
   A11        1.91641  -0.00009  -0.00212  -0.00106  -0.00363   1.91278
   A12        1.85524   0.00009   0.00022   0.00020   0.00060   1.85584
   A13        2.30701   0.00075   0.00204   0.00011   0.00191   2.30892
   A14        2.14776  -0.00030  -0.00107   0.00011  -0.00044   2.14733
   A15        1.82818  -0.00045  -0.00089  -0.00017  -0.00134   1.82683
   A16        1.91192   0.00052   0.00122   0.00014   0.00170   1.91362
   A17        2.23408  -0.00010   0.00086  -0.00029   0.00039   2.23447
   A18        2.13718  -0.00042  -0.00209   0.00016  -0.00210   2.13508
   A19        1.91290   0.00023   0.00039   0.00023   0.00075   1.91366
   A20        2.18433  -0.00041  -0.00233  -0.00054  -0.00293   2.18140
   A21        2.18595   0.00018   0.00192   0.00031   0.00218   2.18812
   A22        1.91103  -0.00003  -0.00047   0.00016  -0.00033   1.91070
   A23        2.16526   0.00013   0.00199   0.00002   0.00203   2.16729
   A24        2.20689  -0.00010  -0.00153  -0.00018  -0.00169   2.20520
   A25        1.86073  -0.00028  -0.00025  -0.00035  -0.00077   1.85996
   A26        2.17812   0.00194   0.02265   0.00782   0.02970   2.20782
   A27        2.24225  -0.00164  -0.02147  -0.00667  -0.02723   2.21502
   A28        1.94577   0.00056  -0.00109  -0.00001  -0.00112   1.94466
   A29        1.95091  -0.00096  -0.00295  -0.00120  -0.00417   1.94674
   A30        1.91047   0.00093   0.00342   0.00321   0.00666   1.91714
   A31        1.90377  -0.00024  -0.00322  -0.00166  -0.00488   1.89889
   A32        1.87645  -0.00073   0.00306  -0.00075   0.00230   1.87874
   A33        1.87359   0.00044   0.00105   0.00046   0.00150   1.87510
   A34        1.96725   0.00180   0.00439   0.00448   0.01006   1.97731
   A35        1.91106  -0.00017  -0.00222  -0.00183  -0.00444   1.90662
   A36        1.91333  -0.00124  -0.00275  -0.00163  -0.00469   1.90865
   A37        1.90738  -0.00068  -0.00100  -0.00019  -0.00155   1.90583
   A38        1.90368   0.00005   0.00243   0.00004   0.00211   1.90579
   A39        1.85792   0.00015  -0.00117  -0.00118  -0.00221   1.85571
   A40        2.30637   0.00093   0.00060   0.00199   0.00428   2.31065
   A41        2.14893   0.00020   0.00074  -0.00104  -0.00189   2.14703
   A42        1.82788  -0.00113  -0.00142  -0.00094  -0.00238   1.82550
   A43        1.91280   0.00078   0.00053   0.00087   0.00104   1.91384
   A44        2.23437   0.00012   0.00126   0.00064   0.00211   2.23648
   A45        2.13579  -0.00090  -0.00169  -0.00159  -0.00309   2.13270
   A46        1.91197   0.00046   0.00171   0.00024   0.00213   1.91410
   A47        2.18685  -0.00078  -0.00295  -0.00180  -0.00487   2.18198
   A48        2.18433   0.00032   0.00126   0.00158   0.00277   2.18710
   A49        1.90797   0.00140   0.00137   0.00160   0.00348   1.91145
   A50        2.16747  -0.00047  -0.00069   0.00054  -0.00037   2.16710
   A51        2.20775  -0.00093  -0.00071  -0.00215  -0.00312   2.20463
   A52        1.86415  -0.00151  -0.00220  -0.00178  -0.00427   1.85988
   A53        2.16529   0.00051   0.00037   0.00131   0.00440   2.16969
   A54        2.25371   0.00099   0.00182   0.00055  -0.00014   2.25357
   A55        1.95367  -0.00094  -0.00817   0.00004  -0.00759   1.94608
   A56        2.06353   0.00091   0.03280   0.00196   0.03531   2.09885
   A57        2.25279   0.00010  -0.02178  -0.00628  -0.02752   2.22527
   A58        1.88517  -0.00015  -0.00053  -0.00015  -0.00068   1.88448
   A59        1.87823  -0.00012  -0.00069  -0.00043  -0.00112   1.87711
   A60        1.94262   0.00014  -0.00007   0.00029   0.00023   1.94285
   A61        1.88240  -0.00018  -0.00032  -0.00031  -0.00063   1.88177
   A62        1.94671   0.00021   0.00062   0.00030   0.00092   1.94763
   A63        1.92615   0.00009   0.00091   0.00024   0.00115   1.92730
   A64        1.91997  -0.00007  -0.00128   0.00136   0.00011   1.92008
   A65        1.91042   0.00014   0.00138   0.00031   0.00167   1.91209
   A66        1.94239   0.00017   0.00039  -0.00023   0.00012   1.94251
   A67        1.86388   0.00001   0.00244  -0.00053   0.00190   1.86578
   A68        1.91044  -0.00010  -0.00201   0.00039  -0.00161   1.90883
   A69        1.91510  -0.00015  -0.00084  -0.00132  -0.00214   1.91296
   A70        1.89727  -0.00011   0.00198   0.00009   0.00201   1.89929
   A71        1.91597  -0.00036  -0.00154  -0.00163  -0.00315   1.91283
   A72        1.95372   0.00079  -0.00039   0.00139   0.00107   1.95478
   A73        1.87951   0.00012  -0.00083  -0.00001  -0.00083   1.87868
   A74        1.91490  -0.00018   0.00180   0.00052   0.00227   1.91717
   A75        1.90103  -0.00029  -0.00104  -0.00042  -0.00145   1.89958
   A76        2.14088  -0.00009  -0.00037   0.00003  -0.00005   2.14084
   A77        2.06024   0.00016  -0.00011   0.00139   0.00116   2.06139
   A78        2.08152  -0.00007   0.00036  -0.00131  -0.00111   2.08041
   A79        2.11394  -0.00016  -0.00139  -0.00039  -0.00178   2.11216
   A80        2.11562   0.00009   0.00046   0.00041   0.00087   2.11649
   A81        2.05348   0.00008   0.00095   0.00001   0.00096   2.05445
   A82        1.95434  -0.00020  -0.01899  -0.00502  -0.02200   1.93235
   A83        1.91018  -0.00017  -0.02876  -0.00159  -0.03106   1.87912
   A84        2.07312  -0.00052   0.00499   0.00456   0.00878   2.08190
   A85        1.88078   0.00045   0.01333   0.00447   0.01738   1.89816
   A86        2.01358   0.00039   0.00410  -0.00268   0.00076   2.01435
   A87        1.58354   0.00023   0.03229   0.00228   0.03514   1.61868
   A88        2.76945  -0.00003   0.02624   0.00312   0.02914   2.79859
   A89        3.46918   0.00097  -0.01284   0.00715  -0.00585   3.46333
    D1       -1.04036  -0.00011   0.01161   0.00585   0.01745  -1.02291
    D2        1.07006   0.00011   0.01305   0.00750   0.02067   1.09074
    D3        3.09990   0.00005   0.01260   0.00685   0.01933   3.11923
    D4       -3.12673  -0.00014   0.01169   0.00580   0.01748  -3.10925
    D5       -1.01631   0.00008   0.01313   0.00745   0.02070  -0.99560
    D6        1.01353   0.00002   0.01268   0.00680   0.01936   1.03289
    D7        1.07531  -0.00010   0.01597   0.00726   0.02321   1.09852
    D8       -3.09746   0.00012   0.01740   0.00891   0.02644  -3.07102
    D9       -1.06762   0.00006   0.01695   0.00826   0.02510  -1.04252
   D10        1.91135   0.00020   0.13554   0.04415   0.17989   2.09123
   D11       -1.20297   0.00037   0.12970   0.04102   0.17062  -1.03235
   D12       -0.21333   0.00022   0.13456   0.04236   0.17696  -0.03636
   D13        2.95554   0.00039   0.12873   0.03923   0.16770   3.12324
   D14       -2.23170   0.00002   0.13547   0.04275   0.17853  -2.05318
   D15        0.93716   0.00019   0.12964   0.03962   0.16926   1.10643
   D16       -3.11401   0.00028  -0.00526  -0.00340  -0.00940  -3.12341
   D17        0.02761   0.00014  -0.00149  -0.00369  -0.00529   0.02232
   D18        0.00394   0.00013  -0.00022  -0.00068  -0.00137   0.00257
   D19       -3.13762   0.00000   0.00355  -0.00098   0.00274  -3.13488
   D20        3.11951  -0.00027   0.00389   0.00217   0.00662   3.12613
   D21       -0.02593  -0.00010   0.01081   0.00341   0.01445  -0.01148
   D22       -0.00118  -0.00016  -0.00061  -0.00023  -0.00051  -0.00169
   D23        3.13656   0.00001   0.00631   0.00101   0.00733  -3.13930
   D24       -0.00531  -0.00006   0.00096   0.00135   0.00276  -0.00255
   D25       -3.08249  -0.00026  -0.02380  -0.01055  -0.03356  -3.11605
   D26        3.13625   0.00007  -0.00255   0.00163  -0.00107   3.13518
   D27        0.05907  -0.00014  -0.02731  -0.01028  -0.03739   0.02169
   D28       -0.00214   0.00013   0.00125   0.00110   0.00229   0.00015
   D29        3.13627   0.00009   0.00631  -0.00161   0.00435   3.14062
   D30       -3.13988  -0.00004  -0.00570  -0.00014  -0.00557   3.13774
   D31       -0.00147  -0.00008  -0.00064  -0.00285  -0.00351  -0.00498
   D32        0.00450  -0.00004  -0.00134  -0.00149  -0.00306   0.00144
   D33        3.07853   0.00035   0.02522   0.01173   0.03626   3.11479
   D34       -3.13382  -0.00001  -0.00654   0.00131  -0.00518  -3.13900
   D35       -0.05978   0.00039   0.02002   0.01452   0.03413  -0.02565
   D36       -2.43141   0.00060  -0.07580  -0.02611  -0.10277  -2.53418
   D37        1.76739   0.00028  -0.06342  -0.02746  -0.09124   1.67615
   D38       -0.01433   0.00036  -0.08695  -0.03144  -0.11877  -0.13310
   D39        0.78905   0.00026  -0.10647  -0.04111  -0.14795   0.64109
   D40       -1.29534  -0.00007  -0.09409  -0.04246  -0.13642  -1.43176
   D41       -3.07706   0.00001  -0.11762  -0.04644  -0.16395   3.04217
   D42       -1.04644   0.00007  -0.00819  -0.00544  -0.01364  -1.06008
   D43        3.10969  -0.00016  -0.00829  -0.00693  -0.01530   3.09439
   D44        1.07750   0.00047  -0.00407  -0.00352  -0.00746   1.07004
   D45        1.08948  -0.00053  -0.01521  -0.00847  -0.02371   1.06577
   D46       -1.03757  -0.00076  -0.01531  -0.00996  -0.02536  -1.06294
   D47       -3.06976  -0.00013  -0.01109  -0.00655  -0.01753  -3.08729
   D48       -3.12025   0.00003  -0.01353  -0.00657  -0.02012  -3.14037
   D49        1.03588  -0.00020  -0.01363  -0.00806  -0.02177   1.01411
   D50       -0.99630   0.00043  -0.00941  -0.00464  -0.01394  -1.01024
   D51        0.25788  -0.00060  -0.40932  -0.06738  -0.47658  -0.21870
   D52       -2.87886  -0.00073  -0.41238  -0.07059  -0.48290   2.92143
   D53        2.38701  -0.00009  -0.40991  -0.06683  -0.47657   1.91045
   D54       -0.74973  -0.00022  -0.41296  -0.07004  -0.48288  -1.23261
   D55       -1.87152  -0.00026  -0.41051  -0.06833  -0.47890  -2.35042
   D56        1.27492  -0.00039  -0.41357  -0.07154  -0.48521   0.78971
   D57       -3.13464  -0.00043  -0.00641  -0.00175  -0.00827   3.14028
   D58       -0.01538  -0.00044   0.00087  -0.00570  -0.00483  -0.02022
   D59        0.00276  -0.00032  -0.00376   0.00103  -0.00281  -0.00005
   D60        3.12201  -0.00033   0.00352  -0.00292   0.00063   3.12264
   D61        3.13519   0.00038   0.00551   0.00117   0.00674  -3.14126
   D62       -0.01470   0.00030   0.00879   0.00337   0.01219  -0.00252
   D63       -0.00269   0.00028   0.00317  -0.00130   0.00191  -0.00078
   D64        3.13061   0.00019   0.00645   0.00090   0.00735   3.13796
   D65       -0.00187   0.00025   0.00304  -0.00040   0.00273   0.00086
   D66        3.13199   0.00013   0.00905   0.01027   0.01948  -3.13172
   D67       -3.12263   0.00025  -0.00377   0.00325  -0.00054  -3.12317
   D68        0.01123   0.00013   0.00224   0.01392   0.01621   0.02744
   D69        0.00162  -0.00013  -0.00139   0.00111  -0.00026   0.00136
   D70       -3.14010  -0.00016  -0.00588   0.00285  -0.00307   3.14002
   D71       -3.13169  -0.00004  -0.00466  -0.00107  -0.00568  -3.13737
   D72        0.00978  -0.00006  -0.00914   0.00068  -0.00849   0.00129
   D73        0.00013  -0.00007  -0.00097  -0.00044  -0.00148  -0.00134
   D74       -3.13320   0.00006  -0.00739  -0.01184  -0.01933   3.13065
   D75       -3.14133  -0.00004   0.00365  -0.00223   0.00141  -3.13992
   D76        0.00852   0.00009  -0.00276  -0.01363  -0.01645  -0.00793
   D77        0.18646   0.00026   0.18831   0.04210   0.23057   0.41703
   D78        2.28804   0.00022   0.15028   0.04001   0.19027   2.47831
   D79       -2.25686   0.00088   0.19816   0.04400   0.24185  -2.01502
   D80       -2.96468   0.00010   0.19573   0.05526   0.25126  -2.71342
   D81       -0.86309   0.00006   0.15770   0.05317   0.21095  -0.65214
   D82        0.87519   0.00073   0.20558   0.05715   0.26253   1.13771
   D83       -1.98909   0.00005  -0.18871   0.01376  -0.17430  -2.16340
   D84        2.16493   0.00012  -0.15700   0.01807  -0.13978   2.02516
   D85        0.12286  -0.00046  -0.17736   0.01929  -0.15781  -0.03494
   D86        0.96329   0.00043  -0.15694  -0.01655  -0.17290   0.79039
   D87       -1.16587   0.00049  -0.12524  -0.01224  -0.13837  -1.30424
   D88        3.07525  -0.00008  -0.14560  -0.01101  -0.15640   2.91885
   D89        3.10406   0.00001  -0.00486   0.00548   0.00062   3.10468
   D90        1.06120  -0.00004  -0.00788   0.00515  -0.00274   1.05845
   D91       -1.05867  -0.00006  -0.00801   0.00674  -0.00126  -1.05992
   D92       -1.07231   0.00005  -0.00515   0.00570   0.00054  -1.07177
   D93       -3.11517   0.00000  -0.00818   0.00536  -0.00282  -3.11799
   D94        1.04815  -0.00001  -0.00831   0.00696  -0.00134   1.04682
   D95        1.01982   0.00001  -0.00454   0.00566   0.00112   1.02094
   D96       -1.02304  -0.00004  -0.00757   0.00533  -0.00225  -1.02528
   D97        3.14028  -0.00005  -0.00770   0.00693  -0.00076   3.13953
   D98        0.98221   0.00004  -0.01563   0.01574   0.00008   0.98228
   D99       -1.06956   0.00017  -0.01490   0.01662   0.00170  -1.06786
   D100       3.10027   0.00025  -0.01227   0.01734   0.00499   3.10526
   D101       3.10821  -0.00001  -0.01835   0.01756  -0.00079   3.10742
   D102       1.05645   0.00012  -0.01762   0.01844   0.00083   1.05728
   D103      -1.05691   0.00021  -0.01499   0.01917   0.00412  -1.05278
   D104      -1.13493  -0.00015  -0.01705   0.01639  -0.00066  -1.13559
   D105       3.09649  -0.00002  -0.01632   0.01727   0.00096   3.09746
   D106       0.98314   0.00007  -0.01369   0.01799   0.00426   0.98739
   D107       1.75749  -0.00007  -0.12512   0.00501  -0.12007   1.63742
   D108      -1.34826  -0.00026  -0.12182   0.00153  -0.12019  -1.46845
   D109      -2.41783   0.00019  -0.12165   0.00639  -0.11526  -2.53309
   D110       0.75961   0.00000  -0.11834   0.00291  -0.11539   0.64423
   D111      -0.36449   0.00006  -0.12223   0.00644  -0.11581  -0.48030
   D112       2.81295  -0.00013  -0.11892   0.00296  -0.11593   2.69702
   D113      -0.94308   0.00014   0.02947   0.02713   0.05566  -0.88742
   D114       1.29897  -0.00043   0.01472   0.01976   0.03529   1.33426
   D115      -3.00577   0.00047   0.04871   0.02667   0.07514  -2.93063
   D116       2.29261  -0.00008   0.00912   0.03114   0.03950   2.33211
   D117      -1.74853  -0.00065  -0.00563   0.02377   0.01913  -1.72940
   D118       0.22992   0.00025   0.02835   0.03068   0.05898   0.28890
   D119       3.08783   0.00021  -0.00195   0.00588   0.00391   3.09174
   D120      -0.03530   0.00021  -0.00381   0.00393   0.00009  -0.03520
   D121      -0.01917   0.00003   0.00125   0.00250   0.00377  -0.01540
   D122       3.14089   0.00003  -0.00061   0.00054  -0.00004   3.14084
         Item               Value     Threshold  Converged?
 Maximum Force            0.004909     0.000450     NO 
 RMS     Force            0.000820     0.000300     NO 
 Maximum Displacement     0.863280     0.001800     NO 
 RMS     Displacement     0.193485     0.001200     NO 
 Predicted change in Energy=-1.156574D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062052    3.307725    1.827587
      2          6           0       -4.078463    2.636269    0.428605
      3          6           0       -2.721489    2.180695   -0.032401
      4          6           0       -2.221557    0.932985   -0.369789
      5          7           0       -1.633726    3.053169   -0.187632
      6          6           0       -0.538936    2.352218   -0.596398
      7          7           0       -0.860212    1.046329   -0.718384
      8          6           0        4.112020    2.286959    2.563082
      9          6           0        4.842030    1.236334    1.698474
     10          6           0        3.953439    0.593290    0.665746
     11          6           0        2.579165    0.592843    0.485314
     12          7           0        4.448716   -0.189679   -0.388355
     13          6           0        3.413368   -0.633387   -1.156137
     14          7           0        2.250136   -0.173538   -0.653040
     15          1           0       -3.665994    2.629758    2.592252
     16          1           0       -5.081254    3.584588    2.116015
     17          1           0       -3.461641    4.227023    1.837584
     18          1           0       -4.744159    1.766631    0.445365
     19          1           0       -4.501840    3.335477   -0.306197
     20          1           0       -2.744023   -0.009407   -0.385655
     21          1           0       -1.660906    4.052720   -0.016941
     22          1           0        0.426157    2.793665   -0.788230
     23          1           0        3.721409    3.107747    1.950750
     24          1           0        3.283684    1.840377    3.125059
     25          1           0        4.807311    2.717516    3.290461
     26          1           0        5.259671    0.457521    2.350959
     27          1           0        5.696685    1.708867    1.195667
     28          1           0        1.828364    1.067758    1.093837
     29          1           0        5.429451   -0.391083   -0.553140
     30          1           0        3.530113   -1.253913   -2.029706
     31          8           0        0.385884   -0.434578   -3.405577
     32          1           0        0.141176   -1.234359   -3.909604
     33          1           0        0.482521    0.341078   -3.990147
     34          6           0       -2.877939   -3.551924    2.497945
     35          1           0       -2.564508   -4.527249    2.889596
     36          1           0       -2.396226   -2.773375    3.102995
     37          1           0       -3.960386   -3.469142    2.645222
     38          6           0       -2.525623   -3.408418    1.003703
     39          1           0       -2.882194   -2.440375    0.624447
     40          1           0       -3.042993   -4.187188    0.427628
     41          6           0       -0.983540   -3.520548    0.770482
     42          1           0       -0.631555   -4.473951    1.183444
     43          1           0       -0.471189   -2.716304    1.308954
     44          6           0       -0.624220   -3.432351   -0.696847
     45          8           0       -0.297032   -2.321169   -1.268974
     46          7           0       -0.690609   -4.555177   -1.434058
     47          1           0       -0.500996   -4.538259   -2.431075
     48          1           0       -0.943557   -5.444437   -1.017117
     49         30           0        0.358084   -0.456988   -1.334653
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551861   0.000000
     3  C    2.554772   1.503812   0.000000
     4  C    3.722267   2.643238   1.385837   0.000000
     5  N    3.165861   2.555443   1.403045   2.207692   0.000000
     6  C    4.381900   3.695885   2.260764   2.212868   1.362714
     7  N    4.674148   3.768372   2.285106   1.409831   2.215271
     8  C    8.270330   8.471246   7.310586   7.109793   6.416159
     9  C    9.142757   9.118529   7.816301   7.366409   6.985249
    10  C    8.542021   8.291046   6.896515   6.270430   6.164063
    11  C    7.299181   6.964396   5.557539   4.888131   4.924887
    12  N    9.464428   9.020320   7.560239   6.764115   6.895829
    13  C    8.961969   8.326439   6.842391   5.901207   6.324702
    14  N    7.623413   7.008291   5.535763   4.615264   5.070762
    15  H    1.096000   2.202622   2.825341   3.706632   3.469459
    16  H    1.094814   2.179966   3.486416   4.624726   4.180268
    17  H    1.098044   2.212734   2.869168   4.154635   2.969968
    18  H    2.179629   1.095309   2.119175   2.779022   3.425005
    19  H    2.178810   1.099124   2.139657   3.312960   2.884411
    20  H    4.199882   3.073003   2.218523   1.077648   3.263639
    21  H    3.118141   2.837151   2.151639   3.189291   1.014385
    22  H    5.220228   4.668733   3.294645   3.263068   2.161291
    23  H    7.787003   7.960981   6.804649   6.740425   5.766552
    24  H    7.602393   7.880705   6.793193   6.583692   6.051918
    25  H    9.008549   9.335620   8.246964   8.123235   7.327807
    26  H    9.761768   9.779731   8.505801   7.974792   7.791070
    27  H    9.909017   9.848958   8.520354   8.108711   7.579947
    28  H    6.344513   6.147631   4.817490   4.308390   4.191669
    29  H   10.461246  10.026421   8.562887   7.766897   7.866698
    30  H    9.660653   8.891975   7.407313   6.373347   6.972046
    31  O    7.821443   6.637879   5.279559   4.229064   5.157361
    32  H    8.438780   7.183813   5.906789   4.776000   5.948634
    33  H    7.956140   6.752469   5.414206   4.557344   5.127675
    34  C    6.993303   6.634542   6.268177   5.363687   7.237930
    35  H    8.047194   7.724282   7.318418   6.368310   8.233980
    36  H    6.432840   6.264705   5.871909   5.082110   6.734853
    37  H    6.826770   6.496412   6.373789   5.611821   7.481908
    38  C    6.938730   6.267398   5.687711   4.563629   6.630751
    39  H    5.990014   5.219360   4.670285   3.578338   5.691851
    40  H    7.692340   6.901577   6.392569   5.246600   7.401848
    41  C    7.564392   6.899407   6.014089   4.760972   6.674914
    42  H    8.528641   7.937644   7.080284   5.845990   7.716329
    43  H    7.032226   6.514405   5.553709   4.381697   6.072732
    44  C    7.976220   7.072947   6.028791   4.659894   6.583341
    45  O    7.446376   6.461979   5.260597   3.886109   5.642655
    46  N    9.155882   8.164800   7.173639   5.796239   7.767237
    47  H    9.611284   8.511750   7.471852   6.094566   7.996617
    48  H    9.716877   8.787238   7.891347   6.536347   8.565844
    49  Zn   6.611387   5.688609   4.258757   3.085051   4.195732
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350350   0.000000
     8  C    5.622984   6.085250   0.000000
     9  C    5.955369   6.196198   1.544110   0.000000
    10  C    4.986809   5.029145   2.548244   1.506528   0.000000
    11  C    3.740060   3.672037   3.088169   2.646959   1.386068
    12  N    5.601891   5.460893   3.867567   2.557941   1.403377
    13  C    4.984762   4.612653   4.780076   3.699423   2.261785
    14  N    3.763186   3.341649   4.456916   3.772966   2.286583
    15  H    4.474708   4.619520   7.785618   8.667580   8.118767
    16  H    5.432180   5.682761   9.295160  10.205891   9.626880
    17  H    4.240445   4.839134   7.851785   8.826920   8.340301
    18  H    4.371737   4.118032   9.120711   9.682278   8.779151
    19  H    4.093363   4.321058   9.139514   9.784324   8.941811
    20  H    3.237915   2.184955   7.808563   7.965153   6.806223
    21  H    2.118088   3.189281   6.565142   7.291286   6.629825
    22  H    1.078462   2.170900   5.007357   5.301783   4.404249
    23  H    5.020888   5.689022   1.096002   2.195819   2.833296
    24  H    5.359444   5.707403   1.096081   2.197375   2.837608
    25  H    6.619929   7.140345   1.094481   2.174748   3.482896
    26  H    6.775000   6.871720   2.170010   1.098504   2.136497
    27  H    6.519844   6.862613   2.171446   1.098425   2.136407
    28  H    3.179754   3.242383   2.976611   3.078341   2.219082
    29  H    6.568806   6.453939   4.314901   2.839598   2.152507
    30  H    5.622785   5.126952   5.828387   4.671380   3.294970
    31  O    4.063620   3.311623   7.544252   6.978575   5.509957
    32  H    4.929850   4.048234   8.370361   7.723529   6.229565
    33  H    4.074996   3.606209   7.739801   7.222687   5.812763
    34  C    7.064331   5.963214   9.108036   9.119456   8.198016
    35  H    7.973843   6.854701   9.545474   9.460151   8.581903
    36  H    6.588379   5.617154   8.261704   8.393021   7.588996
    37  H    7.490170   6.427628   9.914796  10.025984   9.113193
    38  C    6.300172   5.058057   8.884103   8.737204   7.622737
    39  H    5.472683   4.248377   8.661698   8.621796   7.478683
    40  H    7.076918   5.785118   9.882761   9.654182   8.477012
    41  C    6.046107   4.805028   7.931285   7.578018   6.427160
    42  H    7.054998   5.843178   8.373459   7.926711   6.853256
    43  H    5.415244   4.291718   6.900093   6.633654   5.562775
    44  C    5.786070   4.484945   8.109847   7.577207   6.246391
    45  O    4.727728   3.458376   7.440379   6.918926   5.504881
    46  N    6.959654   5.649586   9.265916   8.600259   7.244520
    47  H    7.130648   5.852347   9.633541   8.885213   7.467602
    48  H    7.818475   6.498172   9.907127   9.245548   7.954039
    49  Zn   3.039951   2.030763   6.067422   5.672122   4.246322
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207002   0.000000
    13  C    2.212215   1.363199   0.000000
    14  N    1.411188   2.214513   1.348212   0.000000
    15  H    6.898566   9.092951   8.649619   7.306914   0.000000
    16  H    8.384017  10.551648  10.032791   8.691402   1.772418
    17  H    7.178248   9.329298   8.935978   7.628404   1.778353
    18  H    7.416903   9.435633   8.652753   7.341043   2.552755
    19  H    7.634734   9.620079   8.895212   7.617261   3.098013
    20  H    5.427487   7.194997   6.236702   5.004004   4.084502
    21  H    5.495563   7.447373   7.000402   5.793283   3.585120
    22  H    3.331813   5.024064   4.561082   3.485609   5.310388
    23  H    3.126814   4.107725   4.872752   4.439729   7.430593
    24  H    3.003488   4.221671   4.946208   4.404329   7.014629
    25  H    4.165059   4.702559   5.739674   5.518019   8.502475
    26  H    3.268647   2.929224   4.110795   4.298784   9.189360
    27  H    3.386597   2.769662   4.028731   4.340491   9.510954
    28  H    1.076822   3.262557   3.235508   2.184099   5.905342
    29  H    3.189142   1.014672   2.118232   3.188314  10.086927
    30  H    3.261923   2.161125   1.077871   2.168123   9.393048
    31  O    4.583133   5.066577   3.776925   3.334672   7.860141
    32  H    5.347688   5.660871   4.318564   4.022221   8.467590
    33  H    4.948642   5.383801   4.191785   3.811243   8.110253
    34  C    7.142111   8.562434   7.839050   6.902127   6.232424
    35  H    7.645475   8.873825   8.201532   7.394990   7.247375
    36  H    6.552724   8.106678   7.514728   6.515799   5.573780
    37  H    7.995664   9.522103   8.767216   7.765960   6.106231
    38  C    6.506741   7.806376   6.901979   6.001427   6.346928
    39  H    6.248697   7.735221   6.787473   5.754246   5.494802
    40  H    7.379749   8.530628   7.538065   6.730116   7.179449
    41  C    5.449236   6.476649   5.601817   4.866781   6.952745
    42  H    6.038917   6.828959   6.048552   5.492757   7.852086
    43  H    4.575314   5.785339   5.050248   4.209596   6.358774
    44  C    5.278387   6.028662   4.934295   4.345539   7.537886
    45  O    4.454380   5.276444   4.077795   3.388180   7.125352
    46  N    6.393553   6.823762   5.683336   5.334486   8.757133
    47  H    6.657396   6.898006   5.674129   5.457190   9.307604
    48  H    7.149519   7.555424   6.492174   6.173703   9.253747
    49  Zn   3.057389   4.207160   3.065574   2.030961   6.414187
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764481   0.000000
    18  H    2.491922   3.104297   0.000000
    19  H    2.502975   2.544143   1.756371   0.000000
    20  H    4.963648   4.837882   2.800973   3.779482   0.000000
    21  H    4.058008   2.590809   3.866055   2.944319   4.220186
    22  H    6.276287   4.905547   5.413753   4.981071   4.250802
    23  H    8.817118   7.270611   8.702334   8.530386   7.548327
    24  H    8.604222   7.270012   8.463596   8.638473   7.216652
    25  H    9.995742   8.530242  10.011460   9.998905   8.830208
    26  H   10.805947   9.514935  10.267506  10.518089   8.471493
    27  H   10.978586   9.519880  10.467928  10.436061   8.757773
    28  H    7.424426   6.206309   6.641310   6.868342   4.925028
    29  H   11.550120  10.300193  10.447731  10.610314   8.184094
    30  H   10.712317   9.689232   9.149493   9.409848   6.604277
    31  O    8.748215   8.001544   6.781771   6.907193   4.370013
    32  H    9.316872   8.708453   7.199874   7.444832   4.716258
    33  H    8.874748   8.038621   7.001724   6.883441   4.850338
    34  C    7.478654   7.828716   5.998573   7.611606   4.569738
    35  H    8.528444   8.862780   7.094933   8.705677   5.583045
    36  H    6.971887   7.193188   5.760855   7.305770   4.464433
    37  H    7.161809   7.754481   5.732973   7.436859   4.757680
    38  C    7.527989   7.737664   5.658159   7.148523   3.678490
    39  H    6.584893   6.801592   4.604115   6.070404   2.636096
    40  H    8.210095   8.541791   6.192111   7.697871   4.266693
    41  C    8.311719   8.203935   6.496323   7.780922   4.094394
    42  H    9.252544   9.173017   7.510202   8.842245   5.182350
    43  H    7.848904   7.578393   6.253060   7.448416   3.919791
    44  C    8.775807   8.552211   6.731119   7.809740   4.038186
    45  O    8.320150   7.908493   6.279012   7.113718   3.480267
    46  N    9.906389   9.772885   7.741366   8.835155   5.097026
    47  H   10.374750  10.189064   8.125882   9.083918   5.452101
    48  H   10.414430  10.393614   8.281481   9.500193   5.760206
    49  Zn   7.604463   6.825932   5.843444   6.249750   3.274751
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556548   0.000000
    23  H    5.808106   4.296433   0.000000
    24  H    6.262235   4.938426   1.782367   0.000000
    25  H    7.386440   5.986320   1.768132   1.765834   0.000000
    26  H    8.150263   6.218917   3.090326   2.532992   2.488950
    27  H    7.816534   5.735076   2.535495   3.092317   2.489281
    28  H    4.724281   2.913265   2.911953   2.615485   4.052281
    29  H    8.384990   5.935557   4.629113   4.807586   4.982340
    30  H    7.691440   5.249637   5.908020   6.017223   6.760745
    31  O    5.983983   4.156162   7.236299   7.498125   8.621000
    32  H    6.808342   5.103839   8.125005   8.295532   9.446220
    33  H    5.844393   4.033687   7.310206   7.792341   8.795369
    34  C    8.101630   7.872896   9.391593   8.211929   9.949724
    35  H    9.103863   8.721598   9.934151   8.648899  10.343647
    36  H    7.541238   7.355231   8.563920   7.317689   9.059579
    37  H    8.303801   8.381712  10.136455   8.994319  10.750050
    38  C    7.580107   7.098581   9.076492   8.111600   9.824879
    39  H    6.638012   6.351064   8.726300   7.911760   9.635349
    40  H    8.366833   7.889590  10.064448   9.145192  10.839651
    41  C    7.644164   6.654781   8.213639   7.245188   8.876806
    42  H    8.672059   7.604242   8.776058   7.679174   9.259481
    43  H    6.999507   5.963486   7.204814   6.177431   7.830411
    44  C    7.587047   6.314659   8.286564   7.594758   9.122556
    45  O    6.637333   5.188029   7.482487   7.031893   8.498889
    46  N    8.777561   7.461216   9.468011   8.802481  10.268411
    47  H    8.998797   7.570710   9.771924   9.267223  10.656470
    48  H    9.576583   8.354330  10.183810   9.385932  10.874060
    49  Zn   5.113722   3.296962   5.900268   5.807414   7.159942
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.758279   0.000000
    28  H    3.704945   3.922409   0.000000
    29  H    3.030304   2.745820   4.220021   0.000000
    30  H    5.011049   4.886219   4.247661   2.555819   0.000000
    31  O    7.595219   7.346456   4.958073   5.794468   3.528527
    32  H    8.261725   8.098769   5.760275   6.320034   3.875473
    33  H    7.940047   7.480042   5.309072   6.068047   3.959184
    34  C    9.072924  10.143767   6.742571   9.397487   8.175793
    35  H    9.292785  10.488367   7.336633   9.636581   8.488738
    36  H    8.343681   9.445824   6.052948   8.960126   7.985917
    37  H   10.025703  11.053144   7.516640  10.386193   9.103283
    38  C    8.796101   9.686578   6.245116   8.649351   7.107418
    39  H    8.812980   9.546710   5.892087   8.641166   7.040589
    40  H    9.706017  10.570493   7.196417   9.335665   7.605808
    41  C    7.569718   8.494290   5.391096   7.257546   5.775097
    42  H    7.771040   8.847260   6.063809   7.511413   6.165424
    43  H    6.633378   7.591946   4.433210   6.609962   5.412546
    44  C    7.683775   8.364662   5.428877   6.776201   4.876534
    45  O    7.190409   7.631532   4.645967   6.085250   4.045341
    46  N    8.652129   9.324764   6.659796   7.454585   5.391441
    47  H    9.000608   9.517935   7.019854   7.476357   5.215156
    48  H    9.200929  10.007946   7.385686   8.146588   6.212853
    49  Zn   6.200453   6.292385   3.222443   5.131653   3.343643
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976512   0.000000
    33  H    0.976065   1.614002   0.000000
    34  C    7.431147   7.452707   8.279099   0.000000
    35  H    8.067464   8.024524   8.961911   1.096764   0.000000
    36  H    7.454637   7.614691   8.264361   1.097392   1.774805
    37  H    8.044303   8.048777   8.847898   1.095552   1.768555
    38  C    6.063196   5.998244   6.931535   1.541908   2.193147
    39  H    5.562791   5.581474   6.352343   2.178429   3.096268
    40  H    6.366533   6.137566   7.242319   2.171869   2.530984
    41  C    5.370102   5.328682   6.302783   2.563954   2.829055
    42  H    6.197647   6.085327   7.154838   2.761211   2.578780
    43  H    5.307320   5.459350   6.191737   2.811477   3.187466
    44  C    4.164633   3.967217   5.129275   3.911552   4.222096
    45  O    2.930984   2.888963   3.885877   4.729219   5.225126
    46  N    4.693086   4.224693   5.646515   4.609943   4.712352
    47  H    4.310035   3.676165   5.215931   5.560391   5.706816
    48  H    5.707087   5.221866   6.659188   4.436113   4.327947
    49  Zn   2.071232   2.698468   2.775615   5.894003   6.553843
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772073   0.000000
    38  C    2.197055   2.181013   0.000000
    39  H    2.547598   2.510855   1.099129   0.000000
    40  H    3.094311   2.504979   1.098188   1.765206   0.000000
    41  C    2.827466   3.518367   1.563645   2.189290   2.191645
    42  H    3.112989   3.771943   2.180634   3.084362   2.543330
    43  H    2.632035   3.811413   2.189269   2.521435   3.091021
    44  C    4.244178   4.722370   2.551034   2.797907   2.772127
    45  O    4.870854   5.482603   3.363597   3.206605   3.728377
    46  N    5.164184   5.339610   3.259603   3.675986   3.022417
    47  H    6.110044   6.235317   4.144074   4.405387   3.841508
    48  H    5.120560   5.139628   3.275976   3.934138   2.841760
    49  Zn   5.713545   6.600126   4.742848   4.274494   5.346715
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097000   0.000000
    43  H    1.095109   1.769405   0.000000
    44  C    1.513256   2.149530   2.135270   0.000000
    45  O    2.463571   3.280356   2.613843   1.291940   0.000000
    46  N    2.452807   2.619428   3.309639   1.344851   2.274412
    47  H    3.393899   3.617447   4.160315   2.060525   2.511487
    48  H    2.626492   2.425212   3.616137   2.062290   3.199411
    49  Zn   3.951828   4.843159   3.575033   3.197578   1.977033
                   46         47         48         49
    46  N    0.000000
    47  H    1.015028   0.000000
    48  H    1.014202   1.736749   0.000000
    49  Zn   4.231405   4.312415   5.164276   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.577308   -4.419015    1.023152
      2          6           0        3.675015   -3.482139   -0.210132
      3          6           0        2.399638   -2.740112   -0.500408
      4          6           0        2.098433   -1.388419   -0.552820
      5          7           0        1.184373   -3.385810   -0.773796
      6          6           0        0.207757   -2.457323   -0.976582
      7          7           0        0.730317   -1.218841   -0.847993
      8          6           0       -4.315873   -2.344110    2.361368
      9          6           0       -4.885041   -1.038451    1.765066
     10          6           0       -3.924300   -0.337527    0.840237
     11          6           0       -2.570919   -0.508309    0.594518
     12          7           0       -4.307734    0.713191   -0.007371
     13          6           0       -3.229038    1.144185   -0.720792
     14          7           0       -2.144827    0.418705   -0.380439
     15          1           0        3.307945   -3.862514    1.928119
     16          1           0        4.544565   -4.901219    1.197826
     17          1           0        2.838654   -5.218276    0.877303
     18          1           0        4.470701   -2.746336   -0.051452
     19          1           0        3.968507   -4.069515   -1.091565
     20          1           0        2.763713   -0.553786   -0.404108
     21          1           0        1.055363   -4.391292   -0.810376
     22          1           0       -0.818549   -2.697529   -1.204785
     23          1           0       -4.071845   -3.069431    1.576779
     24          1           0       -3.417065   -2.155040    2.959524
     25          1           0       -5.057533   -2.805643    3.020775
     26          1           0       -5.161701   -0.357926    2.581800
     27          1           0       -5.812887   -1.260889    1.220860
     28          1           0       -1.894317   -1.207613    1.055744
     29          1           0       -5.246785    1.090959   -0.078320
     30          1           0       -3.261386    1.942958   -1.443786
     31          8           0       -0.312770    0.959462   -3.113786
     32          1           0        0.046848    1.799831   -3.457340
     33          1           0       -0.542034    0.345977   -3.837510
     34          6           0        3.511176    2.250363    3.125842
     35          1           0        3.363921    3.159127    3.721958
     36          1           0        2.922808    1.445522    3.584453
     37          1           0        4.569172    1.975415    3.198526
     38          6           0        3.113616    2.475478    1.653175
     39          1           0        3.304838    1.564627    1.068479
     40          1           0        3.737741    3.269103    1.221150
     41          6           0        1.605021    2.866429    1.525562
     42          1           0        1.416608    3.755437    2.140032
     43          1           0        0.981123    2.055235    1.915406
     44          6           0        1.209827    3.140466    0.090757
     45          8           0        0.699860    2.235172   -0.677023
     46          7           0        1.440575    4.368508   -0.406529
     47          1           0        1.232721    4.587991   -1.375500
     48          1           0        1.839173    5.102848    0.168338
     49         30           0       -0.244389    0.546851   -1.085221
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1986602      0.1645840      0.1204745
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.7159846840 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12357 LenP2D=   47399.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999926   -0.010727   -0.001751   -0.005397 Ang=  -1.39 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09078317     A.U. after   13 cycles
            NFock= 13  Conv=0.61D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12357 LenP2D=   47399.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000068908    0.000081435   -0.000142857
      3        6          -0.000137299   -0.000364818    0.000265760
      4        6           0.000009525    0.000308581    0.000027065
      5        7           0.000216277    0.000123457   -0.000029099
      6        6           0.000073520    0.000172380    0.000176299
      7        7          -0.000755594   -0.000683280   -0.000191122
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000744110    0.000225162    0.000014107
     10        6          -0.000578416    0.000968195    0.000228129
     11        6           0.000480135    0.000062706    0.000365640
     12        7           0.000129101   -0.000404093   -0.000073284
     13        6           0.000271950   -0.000431594   -0.000450460
     14        7          -0.000193690    0.000315520    0.000301208
     15        1           0.000025025    0.000010581    0.000042427
     16        1          -0.000001342    0.000013433   -0.000029864
     17        1           0.000001044    0.000031411    0.000060060
     18        1           0.000057700   -0.000035176    0.000010652
     19        1          -0.000061973   -0.000059856   -0.000119760
     20        1          -0.000036011   -0.000132591   -0.000044812
     21        1           0.000030538    0.000144724    0.000043997
     22        1           0.000065538    0.000070786   -0.000044576
     23        1          -0.000218476    0.000368768   -0.000397825
     24        1          -0.000450806   -0.000273417    0.000520009
     25        1           0.000038839   -0.000209444    0.000012789
     26        1           0.000293237   -0.000652444    0.000393540
     27        1           0.000372772    0.000326978   -0.000411920
     28        1          -0.000208053    0.000322398    0.000172203
     29        1           0.000190438   -0.000071750   -0.000147424
     30        1           0.000099228   -0.000108107   -0.000314417
     31        8          -0.000227344   -0.000450757    0.000410246
     32        1          -0.000188393   -0.000003750   -0.000204412
     33        1           0.000279354    0.000249602   -0.000339499
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000071394   -0.000155622    0.000031104
     36        1           0.000083783    0.000103631    0.000068471
     37        1          -0.000066864    0.000022878   -0.000019470
     38        6           0.000137374   -0.000103155    0.000009036
     39        1          -0.000116084    0.000139762   -0.000032912
     40        1          -0.000098308   -0.000092787   -0.000068533
     41        6          -0.000071282    0.000070635    0.000024892
     42        1           0.000095692   -0.000045438   -0.000010483
     43        1           0.000006255    0.000072262   -0.000024444
     44        6           0.000221173    0.000517121   -0.000015669
     45        8          -0.000199331   -0.000281990   -0.000041173
     46        7          -0.000138540   -0.000290328   -0.000082328
     47        1           0.000017638    0.000005943    0.000015488
     48        1          -0.000009633   -0.000015039    0.000010673
     49       30           0.000695530    0.000469070    0.000521164
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000968195 RMS     0.000256199

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000807807 RMS     0.000168390
 Search for a local minimum.
 Step number  28 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   23   27   28
 DE= -9.59D-04 DEPred=-1.16D-03 R= 8.29D-01
 TightC=F SS=  1.41D+00  RLast= 1.50D+00 DXNew= 1.2613D+00 4.5118D+00
 Trust test= 8.29D-01 RLast= 1.50D+00 DXMaxT set to 1.26D+00
 ITU=  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00076   0.00144   0.00163   0.00230   0.00234
     Eigenvalues ---    0.00240   0.00267   0.00573   0.00618   0.00723
     Eigenvalues ---    0.01009   0.01507   0.01589   0.01692   0.01905
     Eigenvalues ---    0.01935   0.01961   0.02068   0.02100   0.02253
     Eigenvalues ---    0.02303   0.02358   0.02407   0.02654   0.03201
     Eigenvalues ---    0.03479   0.03604   0.03692   0.03803   0.03993
     Eigenvalues ---    0.04065   0.04259   0.04422   0.04639   0.04816
     Eigenvalues ---    0.04905   0.05289   0.05343   0.05351   0.05356
     Eigenvalues ---    0.05414   0.05428   0.05489   0.05555   0.05608
     Eigenvalues ---    0.06650   0.07414   0.08056   0.09170   0.09570
     Eigenvalues ---    0.09582   0.11035   0.11928   0.12268   0.12672
     Eigenvalues ---    0.12930   0.12941   0.13303   0.14098   0.14772
     Eigenvalues ---    0.15773   0.15914   0.15981   0.15993   0.15998
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16004
     Eigenvalues ---    0.16006   0.16012   0.16036   0.16042   0.16059
     Eigenvalues ---    0.16075   0.16133   0.16173   0.16465   0.17456
     Eigenvalues ---    0.20457   0.21967   0.22271   0.22363   0.22942
     Eigenvalues ---    0.23196   0.23505   0.23969   0.24342   0.25101
     Eigenvalues ---    0.25361   0.25757   0.27218   0.27509   0.27805
     Eigenvalues ---    0.28520   0.30397   0.31288   0.32326   0.32811
     Eigenvalues ---    0.33470   0.33629   0.33868   0.33874   0.33896
     Eigenvalues ---    0.33961   0.33967   0.33983   0.34057   0.34075
     Eigenvalues ---    0.34157   0.34182   0.34184   0.34195   0.34236
     Eigenvalues ---    0.34304   0.36096   0.36286   0.36395   0.36446
     Eigenvalues ---    0.39570   0.40233   0.42503   0.43051   0.44765
     Eigenvalues ---    0.44963   0.45131   0.45170   0.45361   0.45636
     Eigenvalues ---    0.50369   0.51001   0.51393   0.51790   0.53408
     Eigenvalues ---    0.53670   0.56673   0.701431000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    28   27   26   25   24
 RFO step:  Lambda=-1.83079154D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.61185    0.19913    0.17853    0.23332   -0.22283
 Iteration  1 RMS(Cart)=  0.03720076 RMS(Int)=  0.00074440
 Iteration  2 RMS(Cart)=  0.00103280 RMS(Int)=  0.00017838
 Iteration  3 RMS(Cart)=  0.00000108 RMS(Int)=  0.00017838
 Iteration  4 RMS(Cart)=  0.00000035 RMS(Int)=  0.00017838
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67617  -0.00013  -0.00002   0.00000   0.00000  -7.67617
    Y1        6.25070   0.00005   0.00001   0.00000   0.00000   6.25070
    Z1        3.45364   0.00012   0.00000   0.00000   0.00000   3.45364
    X8        7.77059  -0.00046   0.00002   0.00000   0.00000   7.77059
    Y8        4.32173   0.00030   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352   0.00032   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00012   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216  -0.00001   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00005   0.00000   0.00000   0.00000   4.72043
    R1        2.93259  -0.00004   0.00059  -0.00030   0.00027   2.93286
    R2        2.07114   0.00003   0.00012  -0.00003   0.00018   2.07132
    R3        2.06890   0.00000   0.00003  -0.00003  -0.00019   2.06871
    R4        2.07500   0.00003  -0.00011   0.00012   0.00011   2.07511
    R5        2.84179  -0.00029  -0.00094   0.00001  -0.00073   2.84106
    R6        2.06983  -0.00001   0.00008  -0.00007   0.00001   2.06985
    R7        2.07704   0.00007   0.00006  -0.00002   0.00004   2.07708
    R8        2.61885  -0.00013  -0.00030   0.00037   0.00003   2.61888
    R9        2.65137   0.00024  -0.00030  -0.00002  -0.00020   2.65117
   R10        2.66419  -0.00014  -0.00016   0.00003  -0.00010   2.66409
   R11        2.03646   0.00013  -0.00013   0.00033   0.00020   2.03666
   R12        2.57516  -0.00016  -0.00022  -0.00021  -0.00024   2.57492
   R13        1.91691   0.00015  -0.00005   0.00015   0.00010   1.91701
   R14        2.55179   0.00029  -0.00032   0.00036   0.00005   2.55184
   R15        2.03800   0.00010   0.00008   0.00005   0.00012   2.03812
   R16        3.83759  -0.00011   0.00018  -0.00105  -0.00073   3.83686
   R17        2.91794  -0.00030  -0.00105   0.00057  -0.00068   2.91726
   R18        2.07114   0.00058   0.00165  -0.00039   0.00135   2.07250
   R19        2.07129   0.00072   0.00163  -0.00057   0.00127   2.07256
   R20        2.06827  -0.00005   0.00017  -0.00015  -0.00019   2.06808
   R21        2.84693  -0.00049  -0.00094  -0.00033  -0.00107   2.84586
   R22        2.07587   0.00081   0.00160  -0.00042   0.00118   2.07706
   R23        2.07572   0.00062   0.00180  -0.00045   0.00135   2.07707
   R24        2.61929  -0.00044  -0.00171   0.00012  -0.00114   2.61815
   R25        2.65200   0.00074   0.00206  -0.00034   0.00158   2.65358
   R26        2.66676   0.00030   0.00042  -0.00049   0.00027   2.66702
   R27        2.03490   0.00038   0.00055  -0.00004   0.00052   2.03542
   R28        2.57607   0.00002   0.00040  -0.00001   0.00016   2.57623
   R29        1.91745   0.00022   0.00010   0.00010   0.00020   1.91765
   R30        2.54775   0.00061   0.00051   0.00002   0.00050   2.54826
   R31        2.03688   0.00033   0.00095  -0.00035   0.00060   2.03748
   R32        3.83796  -0.00007  -0.00081   0.00068   0.00016   3.83812
   R33        1.84534   0.00016   0.00069  -0.00035   0.00035   1.84569
   R34        1.84450   0.00043   0.00038  -0.00011   0.00027   1.84477
   R35        3.91406   0.00013  -0.00106  -0.00253  -0.00359   3.91047
   R36        2.07258   0.00017   0.00002   0.00014   0.00014   2.07273
   R37        2.07377   0.00015  -0.00006   0.00022   0.00023   2.07400
   R38        2.07029   0.00007   0.00043  -0.00029   0.00007   2.07036
   R39        2.91378   0.00003  -0.00067   0.00058  -0.00006   2.91373
   R40        2.07705   0.00017   0.00023   0.00020   0.00043   2.07748
   R41        2.07528   0.00015  -0.00009   0.00013   0.00004   2.07532
   R42        2.95486   0.00009   0.00082  -0.00033   0.00056   2.95542
   R43        2.07303   0.00007   0.00050  -0.00003   0.00048   2.07351
   R44        2.06946   0.00004   0.00025  -0.00039  -0.00014   2.06932
   R45        2.85964  -0.00006  -0.00022   0.00013  -0.00007   2.85957
   R46        2.44141  -0.00027   0.00028   0.00015   0.00051   2.44192
   R47        2.54140   0.00029  -0.00033   0.00007  -0.00026   2.54114
   R48        3.73605   0.00008   0.00010   0.00050   0.00066   3.73671
   R49        1.91812  -0.00001  -0.00009   0.00005  -0.00005   1.91808
   R50        1.91656   0.00002   0.00005   0.00002   0.00007   1.91664
    A1        1.94457   0.00004  -0.00022   0.00035   0.00009   1.94465
    A2        1.91460  -0.00005  -0.00024  -0.00003  -0.00017   1.91443
    A3        1.95652   0.00008  -0.00032   0.00028  -0.00009   1.95644
    A4        1.88498   0.00001   0.00020  -0.00016   0.00010   1.88508
    A5        1.89013  -0.00006  -0.00023   0.00031  -0.00005   1.89008
    A6        1.87017  -0.00003   0.00087  -0.00080   0.00013   1.87030
    A7        1.98002  -0.00017  -0.00104  -0.00031  -0.00083   1.97919
    A8        1.91364   0.00009   0.00025   0.00038   0.00047   1.91411
    A9        1.90869   0.00009   0.00046  -0.00020   0.00010   1.90879
   A10        1.88871   0.00000  -0.00003   0.00019   0.00003   1.88874
   A11        1.91278   0.00003   0.00057  -0.00007   0.00037   1.91315
   A12        1.85584  -0.00004  -0.00017   0.00002  -0.00010   1.85575
   A13        2.30892   0.00001  -0.00061   0.00046  -0.00034   2.30859
   A14        2.14733  -0.00015   0.00060  -0.00094  -0.00004   2.14729
   A15        1.82683   0.00014  -0.00001   0.00049   0.00039   1.82722
   A16        1.91362  -0.00007   0.00005  -0.00050  -0.00031   1.91332
   A17        2.23447   0.00008  -0.00037   0.00030  -0.00014   2.23434
   A18        2.13508  -0.00001   0.00032   0.00020   0.00045   2.13553
   A19        1.91366  -0.00013  -0.00003  -0.00031  -0.00030   1.91336
   A20        2.18140   0.00009   0.00032   0.00005   0.00035   2.18175
   A21        2.18812   0.00004  -0.00029   0.00025  -0.00005   2.18808
   A22        1.91070  -0.00001   0.00008   0.00018   0.00021   1.91091
   A23        2.16729  -0.00002  -0.00016  -0.00027  -0.00040   2.16688
   A24        2.20520   0.00004   0.00008   0.00008   0.00019   2.20539
   A25        1.85996   0.00006  -0.00010   0.00013   0.00001   1.85997
   A26        2.20782   0.00036  -0.00475   0.00273  -0.00241   2.20542
   A27        2.21502  -0.00042   0.00458  -0.00286   0.00228   2.21731
   A28        1.94466  -0.00006  -0.00027   0.00073   0.00048   1.94513
   A29        1.94674   0.00012   0.00019  -0.00017  -0.00003   1.94671
   A30        1.91714  -0.00023  -0.00100   0.00006  -0.00077   1.91637
   A31        1.89889   0.00004   0.00091  -0.00051   0.00020   1.89909
   A32        1.87874   0.00018  -0.00034  -0.00032  -0.00059   1.87815
   A33        1.87510  -0.00004   0.00053   0.00018   0.00070   1.87580
   A34        1.97731  -0.00028  -0.00212   0.00015  -0.00134   1.97598
   A35        1.90662   0.00005   0.00084   0.00016   0.00085   1.90747
   A36        1.90865   0.00020   0.00045   0.00014   0.00035   1.90899
   A37        1.90583   0.00005   0.00066  -0.00020   0.00029   1.90612
   A38        1.90579  -0.00001  -0.00014  -0.00015  -0.00046   1.90533
   A39        1.85571   0.00001   0.00045  -0.00011   0.00042   1.85613
   A40        2.31065  -0.00018  -0.00084  -0.00036  -0.00048   2.31017
   A41        2.14703  -0.00010   0.00067   0.00005   0.00004   2.14707
   A42        1.82550   0.00028   0.00016   0.00031   0.00045   1.82595
   A43        1.91384  -0.00022   0.00026  -0.00040  -0.00029   1.91355
   A44        2.23648   0.00004  -0.00078   0.00033  -0.00037   2.23611
   A45        2.13270   0.00018   0.00051   0.00001   0.00060   2.13331
   A46        1.91410  -0.00004  -0.00032  -0.00008  -0.00031   1.91379
   A47        2.18198   0.00012   0.00067   0.00004   0.00067   2.18266
   A48        2.18710  -0.00009  -0.00036   0.00004  -0.00036   2.18674
   A49        1.91145  -0.00034  -0.00047  -0.00024  -0.00052   1.91093
   A50        2.16710   0.00011   0.00028   0.00012   0.00030   2.16740
   A51        2.20463   0.00023   0.00020   0.00012   0.00023   2.20486
   A52        1.85988   0.00032   0.00037   0.00041   0.00068   1.86057
   A53        2.16969   0.00016  -0.00038  -0.00090  -0.00017   2.16952
   A54        2.25357  -0.00048   0.00002   0.00044  -0.00053   2.25304
   A55        1.94608  -0.00015   0.00191  -0.00057   0.00128   1.94737
   A56        2.09885   0.00011  -0.00421  -0.00286  -0.00712   2.09172
   A57        2.22527   0.00005   0.00132   0.00320   0.00446   2.22973
   A58        1.88448   0.00002   0.00016  -0.00003   0.00010   1.88458
   A59        1.87711   0.00004   0.00010   0.00017   0.00032   1.87744
   A60        1.94285  -0.00004   0.00019   0.00004   0.00022   1.94306
   A61        1.88177   0.00002   0.00033  -0.00025   0.00009   1.88185
   A62        1.94763  -0.00001  -0.00053   0.00031  -0.00027   1.94736
   A63        1.92730  -0.00003  -0.00021  -0.00024  -0.00043   1.92687
   A64        1.92008  -0.00002  -0.00027   0.00059   0.00029   1.92038
   A65        1.91209  -0.00002  -0.00046   0.00008  -0.00047   1.91162
   A66        1.94251   0.00000   0.00031  -0.00026   0.00022   1.94272
   A67        1.86578  -0.00001  -0.00031  -0.00051  -0.00080   1.86498
   A68        1.90883   0.00004   0.00023   0.00047   0.00065   1.90948
   A69        1.91296   0.00002   0.00049  -0.00037   0.00008   1.91304
   A70        1.89929   0.00003  -0.00005  -0.00002  -0.00005   1.89924
   A71        1.91283   0.00007   0.00059  -0.00022   0.00044   1.91327
   A72        1.95478  -0.00007  -0.00068   0.00077  -0.00008   1.95471
   A73        1.87868   0.00000   0.00009   0.00022   0.00029   1.87897
   A74        1.91717  -0.00003  -0.00007  -0.00052  -0.00056   1.91661
   A75        1.89958   0.00001   0.00014  -0.00024  -0.00003   1.89954
   A76        2.14084   0.00001  -0.00049   0.00020   0.00002   2.14086
   A77        2.06139  -0.00017   0.00020   0.00011   0.00017   2.06156
   A78        2.08041   0.00016   0.00030  -0.00028  -0.00016   2.08025
   A79        2.11216  -0.00001   0.00031  -0.00013   0.00018   2.11235
   A80        2.11649   0.00000  -0.00018   0.00010  -0.00008   2.11640
   A81        2.05445   0.00001  -0.00014   0.00006  -0.00009   2.05436
   A82        1.93235   0.00017   0.00245  -0.00171   0.00141   1.93376
   A83        1.87912   0.00006   0.00234   0.00688   0.00909   1.88821
   A84        2.08190  -0.00025  -0.00068   0.00098  -0.00009   2.08181
   A85        1.89816  -0.00009  -0.00334  -0.00155  -0.00510   1.89306
   A86        2.01435   0.00019   0.00133  -0.00198  -0.00068   2.01367
   A87        1.61868  -0.00016  -0.00379  -0.00166  -0.00534   1.61334
   A88        2.79859  -0.00008  -0.00742   0.00185  -0.00527   2.79332
   A89        3.46333   0.00016  -0.00131   0.01231   0.01084   3.47417
    D1       -1.02291   0.00001  -0.00404   0.00340  -0.00052  -1.02343
    D2        1.09074  -0.00004  -0.00459   0.00372  -0.00070   1.09004
    D3        3.11923   0.00001  -0.00440   0.00385  -0.00049   3.11874
    D4       -3.10925   0.00001  -0.00399   0.00340  -0.00059  -3.10984
    D5       -0.99560  -0.00004  -0.00454   0.00372  -0.00077  -0.99638
    D6        1.03289   0.00001  -0.00434   0.00385  -0.00056   1.03233
    D7        1.09852   0.00002  -0.00472   0.00424  -0.00059   1.09793
    D8       -3.07102  -0.00002  -0.00527   0.00456  -0.00077  -3.07179
    D9       -1.04252   0.00003  -0.00507   0.00469  -0.00056  -1.04308
   D10        2.09123   0.00009  -0.02688   0.02299  -0.00386   2.08737
   D11       -1.03235   0.00004  -0.02626   0.02134  -0.00498  -1.03733
   D12       -0.03636   0.00008  -0.02651   0.02256  -0.00394  -0.04030
   D13        3.12324   0.00003  -0.02589   0.02092  -0.00506   3.11818
   D14       -2.05318   0.00012  -0.02660   0.02247  -0.00404  -2.05721
   D15        1.10643   0.00006  -0.02597   0.02082  -0.00516   1.10127
   D16       -3.12341  -0.00010   0.00083  -0.00150  -0.00087  -3.12428
   D17        0.02232  -0.00001   0.00040  -0.00145  -0.00104   0.02128
   D18        0.00257  -0.00005   0.00030  -0.00009   0.00010   0.00267
   D19       -3.13488   0.00003  -0.00013  -0.00004  -0.00007  -3.13495
   D20        3.12613   0.00006  -0.00058   0.00081   0.00038   3.12651
   D21       -0.01148   0.00005  -0.00200   0.00182  -0.00009  -0.01156
   D22       -0.00169   0.00002  -0.00009  -0.00046  -0.00047  -0.00216
   D23       -3.13930   0.00001  -0.00151   0.00056  -0.00094  -3.14024
   D24       -0.00255   0.00006  -0.00040   0.00060   0.00031  -0.00224
   D25       -3.11605   0.00007   0.00300   0.00075   0.00412  -3.11193
   D26        3.13518  -0.00002   0.00000   0.00055   0.00046   3.13565
   D27        0.02169  -0.00001   0.00339   0.00070   0.00428   0.02596
   D28        0.00015   0.00001  -0.00016   0.00086   0.00069   0.00084
   D29        3.14062  -0.00003  -0.00042  -0.00106  -0.00152   3.13910
   D30        3.13774   0.00003   0.00126  -0.00016   0.00116   3.13890
   D31       -0.00498  -0.00002   0.00100  -0.00208  -0.00104  -0.00602
   D32        0.00144  -0.00005   0.00034  -0.00088  -0.00060   0.00084
   D33        3.11479  -0.00003  -0.00363  -0.00091  -0.00455   3.11024
   D34       -3.13900   0.00000   0.00061   0.00109   0.00166  -3.13734
   D35       -0.02565   0.00001  -0.00336   0.00106  -0.00228  -0.02793
   D36       -2.53418  -0.00011   0.01703  -0.01468   0.00200  -2.53218
   D37        1.67615  -0.00014   0.01791  -0.01600   0.00184   1.67799
   D38       -0.13310   0.00013   0.02147  -0.01890   0.00254  -0.13056
   D39        0.64109  -0.00012   0.02143  -0.01457   0.00664   0.64773
   D40       -1.43176  -0.00015   0.02231  -0.01590   0.00647  -1.42528
   D41        3.04217   0.00012   0.02587  -0.01880   0.00717   3.04935
   D42       -1.06008  -0.00001   0.00351  -0.00228   0.00142  -1.05866
   D43        3.09439   0.00007   0.00349  -0.00223   0.00135   3.09574
   D44        1.07004  -0.00008   0.00221  -0.00227   0.00017   1.07022
   D45        1.06577   0.00008   0.00463  -0.00253   0.00200   1.06777
   D46       -1.06294   0.00016   0.00462  -0.00248   0.00193  -1.06101
   D47       -3.08729   0.00002   0.00334  -0.00252   0.00075  -3.08654
   D48       -3.14037  -0.00004   0.00475  -0.00238   0.00236  -3.13801
   D49        1.01411   0.00004   0.00474  -0.00233   0.00228   1.01640
   D50       -1.01024  -0.00011   0.00346  -0.00237   0.00111  -1.00913
   D51       -0.21870   0.00013   0.06265   0.00831   0.07087  -0.14783
   D52        2.92143   0.00026   0.06077   0.00968   0.07036   2.99179
   D53        1.91045   0.00005   0.06276   0.00846   0.07126   1.98171
   D54       -1.23261   0.00017   0.06088   0.00984   0.07075  -1.16186
   D55       -2.35042   0.00008   0.06360   0.00814   0.07167  -2.27875
   D56        0.78971   0.00021   0.06172   0.00951   0.07116   0.86087
   D57        3.14028   0.00015  -0.00097   0.00196   0.00096   3.14124
   D58       -0.02022   0.00015  -0.00143  -0.00092  -0.00236  -0.02258
   D59       -0.00005   0.00004   0.00065   0.00077   0.00141   0.00135
   D60        3.12264   0.00004   0.00019  -0.00211  -0.00191   3.12073
   D61       -3.14126  -0.00013   0.00122  -0.00168  -0.00043   3.14150
   D62       -0.00252  -0.00011  -0.00017   0.00031   0.00015  -0.00237
   D63       -0.00078  -0.00003  -0.00021  -0.00063  -0.00082  -0.00159
   D64        3.13796  -0.00001  -0.00160   0.00135  -0.00024   3.13772
   D65        0.00086  -0.00003  -0.00087  -0.00064  -0.00150  -0.00065
   D66       -3.13172  -0.00002  -0.00485   0.00514   0.00032  -3.13140
   D67       -3.12317  -0.00003  -0.00042   0.00204   0.00160  -3.12157
   D68        0.02744  -0.00003  -0.00440   0.00781   0.00342   0.03086
   D69        0.00136   0.00001  -0.00034   0.00026  -0.00010   0.00126
   D70        3.14002  -0.00002   0.00183   0.00070   0.00251  -3.14065
   D71       -3.13737  -0.00001   0.00105  -0.00174  -0.00068  -3.13805
   D72        0.00129  -0.00004   0.00322  -0.00130   0.00193   0.00323
   D73       -0.00134   0.00001   0.00073   0.00022   0.00096  -0.00038
   D74        3.13065   0.00001   0.00497  -0.00593  -0.00098   3.12967
   D75       -3.13992   0.00005  -0.00151  -0.00022  -0.00172   3.14154
   D76       -0.00793   0.00005   0.00274  -0.00638  -0.00366  -0.01159
   D77        0.41703   0.00004  -0.03403   0.01323  -0.02084   0.39619
   D78        2.47831   0.00016  -0.03170   0.01968  -0.01204   2.46627
   D79       -2.01502   0.00001  -0.03737   0.01592  -0.02157  -2.03659
   D80       -2.71342   0.00005  -0.03895   0.02036  -0.01859  -2.73202
   D81       -0.65214   0.00017  -0.03661   0.02681  -0.00980  -0.66193
   D82        1.13771   0.00002  -0.04228   0.02306  -0.01933   1.11839
   D83       -2.16340   0.00026   0.02336   0.01442   0.03802  -2.12538
   D84        2.02516   0.00007   0.02087   0.01337   0.03398   2.05914
   D85       -0.03494  -0.00006   0.02150   0.01655   0.03805   0.00311
   D86        0.79039   0.00030   0.01553   0.01266   0.02845   0.81884
   D87       -1.30424   0.00010   0.01305   0.01161   0.02441  -1.27983
   D88        2.91885  -0.00002   0.01367   0.01480   0.02848   2.94733
   D89        3.10468  -0.00002  -0.00063  -0.00002  -0.00063   3.10405
   D90        1.05845   0.00002   0.00018   0.00021   0.00046   1.05891
   D91       -1.05992   0.00001  -0.00033   0.00079   0.00053  -1.05939
   D92       -1.07177  -0.00003  -0.00066   0.00018  -0.00054  -1.07230
   D93       -3.11799   0.00001   0.00015   0.00042   0.00055  -3.11744
   D94        1.04682   0.00000  -0.00036   0.00100   0.00062   1.04744
   D95        1.02094  -0.00003  -0.00073  -0.00010  -0.00089   1.02005
   D96       -1.02528   0.00001   0.00008   0.00014   0.00019  -1.02509
   D97        3.13953   0.00000  -0.00043   0.00072   0.00027   3.13979
   D98        0.98228   0.00002   0.00128   0.00660   0.00785   0.99014
   D99       -1.06786  -0.00003   0.00086   0.00647   0.00728  -1.06058
   D100       3.10526  -0.00004   0.00072   0.00642   0.00707   3.11233
   D101       3.10742   0.00002   0.00129   0.00748   0.00880   3.11622
   D102       1.05728  -0.00003   0.00087   0.00736   0.00823   1.06551
   D103      -1.05278  -0.00004   0.00073   0.00731   0.00801  -1.04477
   D104      -1.13559   0.00004   0.00133   0.00692   0.00825  -1.12733
   D105       3.09746  -0.00001   0.00090   0.00679   0.00768   3.10514
   D106       0.98739  -0.00002   0.00077   0.00674   0.00747   0.99486
   D107       1.63742   0.00006   0.01414   0.02686   0.04103   1.67845
   D108      -1.46845   0.00014   0.01403   0.02584   0.03995  -1.42850
   D109      -2.53309   0.00003   0.01358   0.02698   0.04054  -2.49255
   D110       0.64423   0.00011   0.01347   0.02596   0.03945   0.68368
   D111      -0.48030   0.00002   0.01374   0.02680   0.04054  -0.43975
   D112       2.69702   0.00009   0.01363   0.02578   0.03946   2.73648
   D113      -0.88742  -0.00007  -0.01270   0.02465   0.01171  -0.87571
   D114       1.33426   0.00014  -0.00925   0.01915   0.01037   1.34462
   D115      -2.93063   0.00005  -0.01502   0.01809   0.00311  -2.92752
   D116       2.33211  -0.00004  -0.00827   0.02520   0.01665   2.34876
   D117      -1.72940   0.00017  -0.00483   0.01971   0.01531  -1.71409
   D118       0.28890   0.00007  -0.01059   0.01865   0.00805   0.29695
   D119       3.09174  -0.00002  -0.00097   0.00338   0.00239   3.09413
   D120      -0.03520  -0.00003  -0.00018   0.00127   0.00108  -0.03413
   D121      -0.01540   0.00005  -0.00106   0.00238   0.00134  -0.01406
   D122       3.14084   0.00004  -0.00027   0.00028   0.00003   3.14087
         Item               Value     Threshold  Converged?
 Maximum Force            0.000808     0.000450     NO 
 RMS     Force            0.000166     0.000300     YES
 Maximum Displacement     0.192931     0.001800     NO 
 RMS     Displacement     0.037240     0.001200     NO 
 Predicted change in Energy=-6.576996D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062052    3.307725    1.827587
      2          6           0       -4.079246    2.633855    0.429616
      3          6           0       -2.721205    2.185001   -0.033571
      4          6           0       -2.214549    0.938676   -0.366079
      5          7           0       -1.640282    3.064029   -0.198335
      6          6           0       -0.542573    2.368022   -0.607304
      7          7           0       -0.855543    1.059348   -0.721059
      8          6           0        4.112020    2.286959    2.563082
      9          6           0        4.860067    1.289442    1.652840
     10          6           0        3.967564    0.631138    0.634019
     11          6           0        2.593607    0.634003    0.455841
     12          7           0        4.458196   -0.174134   -0.406478
     13          6           0        3.419431   -0.628006   -1.163779
     14          7           0        2.259231   -0.153528   -0.666584
     15          1           0       -3.660703    2.632856    2.592373
     16          1           0       -5.081682    3.580307    2.118196
     17          1           0       -3.465779    4.229809    1.834345
     18          1           0       -4.740195    1.760657    0.449339
     19          1           0       -4.508365    3.329646   -0.305131
     20          1           0       -2.731033   -0.007227   -0.374219
     21          1           0       -1.673534    4.064503   -0.033914
     22          1           0        0.418295    2.815357   -0.806910
     23          1           0        3.664859    3.102520    1.981964
     24          1           0        3.323081    1.790843    3.141277
     25          1           0        4.811110    2.733603    3.276839
     26          1           0        5.332595    0.515302    2.273735
     27          1           0        5.676676    1.810961    1.133926
     28          1           0        1.846082    1.122763    1.057883
     29          1           0        5.437734   -0.383327   -0.569321
     30          1           0        3.531409   -1.267444   -2.024634
     31          8           0        0.396706   -0.435241   -3.409055
     32          1           0        0.123541   -1.233213   -3.901554
     33          1           0        0.513921    0.330587   -4.002983
     34          6           0       -2.877939   -3.551924    2.497945
     35          1           0       -2.522398   -4.499554    2.920610
     36          1           0       -2.437188   -2.733939    3.082047
     37          1           0       -3.964172   -3.515114    2.635983
     38          6           0       -2.521975   -3.436388    1.002174
     39          1           0       -2.920936   -2.497863    0.591583
     40          1           0       -2.999047   -4.255075    0.447001
     41          6           0       -0.974502   -3.484027    0.780886
     42          1           0       -0.582994   -4.411667    1.216971
     43          1           0       -0.502250   -2.645918    1.304003
     44          6           0       -0.609241   -3.412681   -0.685852
     45          8           0       -0.285344   -2.306959   -1.270895
     46          7           0       -0.665181   -4.545197   -1.408718
     47          1           0       -0.469245   -4.540440   -2.404618
     48          1           0       -0.915247   -5.430449   -0.981542
     49         30           0        0.364719   -0.440761   -1.339979
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552005   0.000000
     3  C    2.553878   1.503426   0.000000
     4  C    3.719924   2.642699   1.385852   0.000000
     5  N    3.166815   2.554979   1.402937   2.207950   0.000000
     6  C    4.381605   3.695122   2.260332   2.212854   1.362587
     7  N    4.672525   3.767676   2.284825   1.409776   2.215355
     8  C    8.270330   8.471650   7.310674   7.100938   6.427926
     9  C    9.149219   9.122228   7.818036   7.365409   6.987885
    10  C    8.547716   8.294806   6.899260   6.270031   6.169254
    11  C    7.302621   6.966137   5.558088   4.887406   4.925321
    12  N    9.471484   9.026171   7.566265   6.765020   6.907999
    13  C    8.967209   8.331194   6.848195   5.901910   6.337499
    14  N    7.626257   7.010525   5.538426   4.614967   5.077217
    15  H    1.096096   2.202884   2.824680   3.703248   3.472184
    16  H    1.094714   2.179897   3.485518   4.622801   4.180442
    17  H    1.098101   2.212843   2.867881   4.151987   2.970399
    18  H    2.180106   1.095315   2.118865   2.778389   3.424576
    19  H    2.179028   1.099146   2.139602   3.313916   2.882335
    20  H    4.196244   3.072318   2.218558   1.077755   3.263937
    21  H    3.121365   2.837088   2.151777   3.189643   1.014440
    22  H    5.220777   4.667956   3.294216   3.263147   2.161004
    23  H    7.731177   7.912053   6.759144   6.690512   5.735826
    24  H    7.652902   7.928318   6.838744   6.610074   6.116288
    25  H    9.009049   9.335688   8.245942   8.114955   7.335290
    26  H    9.811018   9.822006   8.542555   8.006700   7.824842
    27  H    9.877464   9.815866   8.486894   8.079748   7.542080
    28  H    6.346066   6.147165   4.814533   4.307004   4.183459
    29  H   10.469717  10.033652   8.570392   7.768297   7.881637
    30  H    9.666045   8.897502   7.414774   6.374464   6.988806
    31  O    7.830245   6.647472   5.289700   4.238632   5.167488
    32  H    8.423916   7.167751   5.893899   4.762704   5.940638
    33  H    7.987391   6.786026   5.446202   4.587089   5.156320
    34  C    6.993303   6.632117   6.272594   5.367327   7.250693
    35  H    8.032362   7.714554   7.310949   6.361717   8.228835
    36  H    6.380875   6.208458   5.829555   5.042543   6.709128
    37  H    6.871260   6.533844   6.415824   5.648876   7.531198
    38  C    6.966793   6.292913   5.719481   4.594324   6.668884
    39  H    6.044394   5.263311   4.728628   3.636743   5.761830
    40  H    7.760925   6.973126   6.463956   5.315222   7.472080
    41  C    7.533688   6.869593   5.987670   4.734295   6.654260
    42  H    8.489153   7.904624   7.046405   5.813277   7.681600
    43  H    6.956450   6.437038   5.481846   4.309345   6.012955
    44  C    7.962609   7.060156   6.018298   4.649041   6.576359
    45  O    7.442365   6.457327   5.257574   3.882611   5.642140
    46  N    9.147721   8.159295   7.170344   5.793143   7.766349
    47  H    9.613195   8.516777   7.478284   6.101020   8.004184
    48  H    9.703055   8.776973   7.883857   6.529375   8.561264
    49  Zn   6.609155   5.686260   4.257259   3.082848   4.196062
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350377   0.000000
     8  C    5.632331   6.080237   0.000000
     9  C    5.954839   6.193265   1.543748   0.000000
    10  C    4.989888   5.028117   2.546350   1.505963   0.000000
    11  C    3.738011   3.669148   3.078686   2.645609   1.385465
    12  N    5.613428   5.464088   3.872351   2.558192   1.404213
    13  C    4.998333   4.617203   4.781861   3.699376   2.262293
    14  N    3.769860   3.343031   4.451914   3.771768   2.285971
    15  H    4.475578   4.617757   7.780471   8.677039   8.126037
    16  H    5.431527   5.681272   9.294881  10.212884   9.632716
    17  H    4.239461   4.836863   7.856765   8.831671   8.345406
    18  H    4.370974   4.117303   9.116282   9.686872   8.782652
    19  H    4.091886   4.320920   9.144663   9.785887   8.944568
    20  H    3.238131   2.185256   7.792201   7.963361   6.804062
    21  H    2.117993   3.189393   6.586097   7.296166   6.637478
    22  H    1.078527   2.171083   5.027887   5.301709   4.409580
    23  H    4.994625   5.649329   1.096718   2.196383   2.831310
    24  H    5.415559   5.737039   1.096753   2.197539   2.836657
    25  H    6.624360   7.134233   1.094380   2.173792   3.480866
    26  H    6.800777   6.896219   2.170783   1.099130   2.136680
    27  H    6.482381   6.831967   2.171914   1.099138   2.136108
    28  H    3.166890   3.235342   2.958960   3.076664   2.218567
    29  H    6.582966   6.458303   4.324338   2.840749   2.153733
    30  H    5.641167   5.134064   5.832497   4.671917   3.295948
    31  O    4.073124   3.320730   7.541906   6.965551   5.498602
    32  H    4.925920   4.041038   8.372042   7.723326   6.230869
    33  H    4.098531   3.630090   7.738664   7.196994   5.789625
    34  C    7.081120   5.976278   9.108036   9.166775   8.236087
    35  H    7.970539   6.851390   9.497373   9.466811   8.583245
    36  H    6.575020   5.599486   8.268668   8.454595   7.637895
    37  H    7.539067   6.469854   9.944558  10.095421   9.171243
    38  C    6.340318   5.094916   8.899608   8.789276   7.667752
    39  H    5.547141   4.317711   8.731769   8.718598   7.565968
    40  H    7.142216   5.848254   9.891576   9.693368   8.511387
    41  C    6.029935   4.786674   7.896404   7.588709   6.432741
    42  H    7.020955   5.810529   8.290161   7.894273   6.817426
    43  H    5.366034   4.237297   6.870956   6.660569   5.582759
    44  C    5.781622   4.478946   8.082808   7.582399   6.248334
    45  O    4.728844   3.458247   7.425649   6.925141   5.508932
    46  N    6.960597   5.649783   9.234457   8.599099   7.240824
    47  H    7.138807   5.860139   9.606217   8.879868   7.460817
    48  H    7.816335   6.495297   9.868949   9.243979   7.949510
    49  Zn   3.041259   2.030377   6.059423   5.670866   4.245718
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207571   0.000000
    13  C    2.213102   1.363282   0.000000
    14  N    1.411329   2.214390   1.348479   0.000000
    15  H    6.904823   9.098836   8.652756   7.309607   0.000000
    16  H    8.387741  10.558365  10.037439   8.693994   1.772480
    17  H    7.179572   9.338382   8.943893   7.631778   1.778443
    18  H    7.419841   9.438550   8.653747   7.341754   2.553160
    19  H    7.634368   9.627354   8.902259   7.619941   3.098318
    20  H    5.426967   7.191239   6.231932   5.000962   4.078602
    21  H    5.496970   7.463441   7.016732   5.801612   3.591078
    22  H    3.329388   5.041646   4.581585   3.496143   5.312876
    23  H    3.093576   4.131646   4.885976   4.426335   7.365938
    24  H    3.013633   4.211435   4.938990   4.405923   7.055744
    25  H    4.157364   4.705986   5.740756   5.513456   8.500016
    26  H    3.289512   2.902316   4.096810   4.305621   9.244727
    27  H    3.369027   2.792515   4.040194   4.333588   9.486266
    28  H    1.077096   3.263347   3.236727   2.184811   5.912675
    29  H    3.189824   1.014778   2.118206   3.188283  10.093326
    30  H    3.263085   2.161640   1.078188   2.168765   9.394443
    31  O    4.572425   5.057602   3.770316   3.327087   7.867206
    32  H    5.345522   5.668019   4.327191   4.023919   8.452105
    33  H    4.929327   5.361613   4.173963   3.796319   8.137975
    34  C    7.185401   8.582774   7.849482   6.924872   6.234833
    35  H    7.655194   8.860444   8.183914   7.390526   7.230128
    36  H    6.599159   8.140561   7.534054   6.539657   5.526234
    37  H    8.060562   9.557981   8.791539   7.806276   6.155610
    38  C    6.560163   7.832585   6.919441   6.035052   6.376610
    39  H    6.343279   7.800476   6.839437   5.823488   5.556500
    40  H    7.428388   8.543593   7.546330   6.761083   7.244585
    41  C    5.458500   6.471432   5.589742   4.862553   6.921952
    42  H    6.010732   6.782763   6.000289   5.455068   7.809567
    43  H    4.589291   5.800128   5.053859   4.209631   6.284996
    44  C    5.285580   6.020395   4.920673   4.341726   7.523743
    45  O    4.463096   5.272317   4.068871   3.387819   7.121774
    46  N    6.396905   6.808793   5.664665   5.328199   8.746790
    47  H    6.658689   6.880179   5.654080   5.450719   9.306530
    48  H    7.152322   7.538795   6.471947   6.166231   9.237277
    49  Zn   3.057455   4.207026   3.065513   2.031045   6.412062
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764530   0.000000
    18  H    2.492553   3.104688   0.000000
    19  H    2.502806   2.544531   1.756330   0.000000
    20  H    4.960653   4.834261   2.800070   3.781322   0.000000
    21  H    4.059741   2.594198   3.865960   2.941061   4.220556
    22  H    6.276236   4.905398   5.413000   4.978780   4.251173
    23  H    8.760640   7.220704   8.648379   8.490228   7.491966
    24  H    8.653838   7.331115   8.500815   8.693514   7.228006
    25  H    9.996335   8.533834  10.008437  10.001920   8.816252
    26  H   10.857054   9.560440  10.312149  10.555358   8.503341
    27  H   10.947221   9.482927  10.439463  10.397709   8.733263
    28  H    7.426823   6.202620   6.645019   6.863464   4.927249
    29  H   11.558168  10.311701  10.451056  10.619832   8.179748
    30  H   10.716765   9.699079   9.149282   9.419547   6.597742
    31  O    8.757160   8.010913   6.789471   6.918701   4.379061
    32  H    9.300629   8.696457   7.179794   7.430241   4.700396
    33  H    8.907316   8.069470   7.033776   6.920391   4.879731
    34  C    7.474584   7.832067   5.990684   7.607333   4.564623
    35  H    8.513398   8.847130   7.086328   8.697461   5.574983
    36  H    6.913180   7.149024   5.695295   7.247745   4.412151
    37  H    7.201522   7.802233   5.763452   7.469741   4.784059
    38  C    7.551927   7.768773   5.677622   7.171750   3.700987
    39  H    6.628990   6.863153   4.633026   6.106053   2.678078
    40  H    8.277891   8.610216   6.262638   7.769925   4.334795
    41  C    8.280226   8.174320   6.465066   7.752016   4.062981
    42  H    9.215316   9.130537   7.481254   8.812108   5.152189
    43  H    7.771742   7.505956   6.173211   7.371949   3.840130
    44  C    8.761695   8.539254   6.716909   7.797890   4.024455
    45  O    8.315690   7.904873   6.272990   7.109002   3.474794
    46  N    9.897900   9.765323   7.734463   8.831824   5.092260
    47  H   10.376750  10.191432   8.129570   9.091786   5.457859
    48  H   10.400062  10.380512   8.269804   9.492486   5.751284
    49  Zn   7.602055   6.823729   5.840209   6.247705   3.271747
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556098   0.000000
    23  H    5.786848   4.289575   0.000000
    24  H    6.341729   5.007553   1.783625   0.000000
    25  H    7.401554   5.998376   1.768246   1.766750   0.000000
    26  H    8.185837   6.239469   3.091954   2.533334   2.489784
    27  H    7.776110   5.694403   2.536672   3.093425   2.488484
    28  H    4.715247   2.894979   2.842764   2.639770   4.038559
    29  H    8.404760   5.956744   4.669398   4.792423   4.990076
    30  H    7.712590   5.276703   5.930195   6.006925   6.763995
    31  O    5.993760   4.163894   7.229084   7.511722   8.615667
    32  H    6.801022   5.104373   8.121287   8.305627   9.446601
    33  H    5.872018   4.049458   7.309693   7.814357   8.788409
    34  C    8.116086   7.894902   9.346446   8.210461   9.961726
    35  H    9.099058   8.720665   9.846559   8.589960  10.306590
    36  H    7.517393   7.353398   8.515246   7.325153   9.081288
    37  H    8.356193   8.434121  10.120421   9.028430  10.791790
    38  C    7.619494   7.141589   9.055066   8.128000   9.849722
    39  H    6.709091   6.429351   8.756148   7.992601   9.714081
    40  H    8.438225   7.952455  10.044798   9.153226  10.855789
    41  C    7.624490   6.644036   8.145481   7.201730   8.852232
    42  H    8.637097   7.571562   8.665592   7.578358   9.186637
    43  H    6.942022   5.926962   7.132248   6.139509   7.814289
    44  C    7.580635   6.313395   8.236081   7.562192   9.102744
    45  O    6.637222   5.191196   7.446318   7.019970   8.488993
    46  N    8.776890   7.464172   9.419849   8.760941  10.243297
    47  H    9.006419   7.579456   9.733846   9.231675  10.633570
    48  H    9.572205   8.354768  10.127749   9.333173  10.843280
    49  Zn   5.114459   3.299900   5.872059   5.814948   7.152762
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.759628   0.000000
    28  H    3.742069   3.892666   0.000000
    29  H    2.983548   2.788018   4.220908   0.000000
    30  H    4.989832   4.904615   4.249156   2.556105   0.000000
    31  O    7.586873   7.318619   4.947889   5.786082   3.526407
    32  H    8.265939   8.090758   5.754458   6.329829   3.890703
    33  H    7.915234   7.431917   5.292879   6.045134   3.946239
    34  C    9.165449  10.188352   6.800209   9.412679   8.170208
    35  H    9.341742  10.499508   7.359607   9.616998   8.458756
    36  H    8.460524   9.501900   6.108830   8.992901   7.990804
    37  H   10.139297  11.116169   7.599958  10.415272   9.108079
    38  C    8.884086   9.734984   6.314181   8.668780   7.106992
    39  H    8.945925   9.632187   6.004234   8.699788   7.070451
    40  H    9.772907  10.608338   7.264269   9.338234   7.594852
    41  C    7.615950   8.508802   5.408783   7.249425   5.752166
    42  H    7.770841   8.826748   6.046126   7.461068   6.109211
    43  H    6.706646   7.620487   4.447268   6.626618   5.408365
    44  C    7.713211   8.373219   5.444216   6.764353   4.851738
    45  O    7.217395   7.634534   4.661457   6.078337   4.026949
    46  N    8.668473   9.331931   6.672057   7.434468   5.360446
    47  H    9.006046   9.520186   7.030045   7.452671   5.182868
    48  H    9.218694  10.018317   7.397891   8.124268   6.179919
    49  Zn   6.217136   6.277528   3.223165   5.131539   3.343663
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976695   0.000000
    33  H    0.976208   1.614978   0.000000
    34  C    7.438391   7.439011   8.297027   0.000000
    35  H    8.068734   8.013233   8.971378   1.096840   0.000000
    36  H    7.446434   7.588161   8.264261   1.097513   1.775026
    37  H    8.065070   8.040886   8.883614   1.095588   1.768855
    38  C    6.081490   5.991601   6.961204   1.541878   2.193335
    39  H    5.591624   5.572832   6.395968   2.178786   3.096767
    40  H    6.402456   6.147531   7.291885   2.171511   2.530950
    41  C    5.360123   5.310095   6.296990   2.564366   2.829434
    42  H    6.178341   6.066388   7.137234   2.765289   2.582905
    43  H    5.282815   5.430025   6.168977   2.808957   3.182827
    44  C    4.158475   3.953200   5.126100   3.911897   4.224693
    45  O    2.922370   2.870624   3.880692   4.740848   5.232648
    46  N    4.692621   4.219663   5.647456   4.598359   4.711096
    47  H    4.314096   3.678310   5.219989   5.551044   5.707466
    48  H    5.706675   5.217503   6.660417   4.414504   4.321608
    49  Zn   2.069330   2.692176   2.776477   5.909638   6.554530
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772254   0.000000
    38  C    2.196928   2.180702   0.000000
    39  H    2.547970   2.510520   1.099356   0.000000
    40  H    3.094028   2.504127   1.098210   1.764880   0.000000
    41  C    2.827972   3.518590   1.563941   2.190196   2.191980
    42  H    3.119506   3.774886   2.181044   3.085405   2.540607
    43  H    2.629292   3.809800   2.189802   2.525768   3.091575
    44  C    4.242540   4.722356   2.551185   2.795115   2.775636
    45  O    4.874510   5.500646   3.383042   3.232896   3.756396
    46  N    5.156320   5.320152   3.238757   3.644340   2.995796
    47  H    6.102437   6.218799   4.127816   4.377229   3.822703
    48  H    5.108838   5.104012   3.239288   3.885560   2.786478
    49  Zn   5.715213   6.633190   4.774145   4.331065   5.390474
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097253   0.000000
    43  H    1.095034   1.769736   0.000000
    44  C    1.513218   2.149278   2.135158   0.000000
    45  O    2.463785   3.272288   2.606155   1.292210   0.000000
    46  N    2.452780   2.630366   3.315519   1.344714   2.274419
    47  H    3.393925   3.625662   4.164634   2.060484   2.511491
    48  H    2.626447   2.445765   3.626003   2.062149   3.199484
    49  Zn   3.943735   4.817079   3.550351   3.195120   1.977384
                   46         47         48         49
    46  N    0.000000
    47  H    1.015003   0.000000
    48  H    1.014240   1.736715   0.000000
    49  Zn   4.232235   4.316980   5.163698   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.575384   -4.419499    1.023057
      2          6           0        3.670532   -3.484795   -0.212255
      3          6           0        2.394100   -2.744636   -0.500654
      4          6           0        2.091026   -1.393252   -0.550582
      5          7           0        1.180215   -3.391934   -0.775831
      6          6           0        0.202283   -2.464603   -0.976702
      7          7           0        0.722797   -1.225452   -0.845980
      8          6           0       -4.301684   -2.310112    2.401695
      9          6           0       -4.896927   -1.043275    1.750566
     10          6           0       -3.932346   -0.337610    0.834301
     11          6           0       -2.581919   -0.517969    0.582646
     12          7           0       -4.308236    0.730011    0.003214
     13          6           0       -3.226882    1.161799   -0.705849
     14          7           0       -2.148978    0.420742   -0.378204
     15          1           0        3.307822   -3.861383    1.927680
     16          1           0        4.542981   -4.901262    1.196434
     17          1           0        2.836366   -5.219028    0.880118
     18          1           0        4.465932   -2.748004   -0.056708
     19          1           0        3.962745   -4.073605   -1.093183
     20          1           0        2.755228   -0.557991   -0.399816
     21          1           0        1.052830   -4.397574   -0.815192
     22          1           0       -0.823254   -2.706310   -1.207072
     23          1           0       -4.007764   -3.048924    1.646341
     24          1           0       -3.428976   -2.071983    3.021809
     25          1           0       -5.047869   -2.778922    3.050612
     26          1           0       -5.221736   -0.348681    2.538047
     27          1           0       -5.799720   -1.313777    1.184970
     28          1           0       -1.910920   -1.229997    1.033104
     29          1           0       -5.243736    1.118117   -0.059948
     30          1           0       -3.252376    1.973396   -1.415180
     31          8           0       -0.329241    0.964227   -3.109997
     32          1           0        0.059578    1.793605   -3.448946
     33          1           0       -0.584056    0.364029   -3.836504
     34          6           0        3.547328    2.256510    3.105458
     35          1           0        3.361754    3.141110    3.726831
     36          1           0        2.992069    1.415151    3.539435
     37          1           0        4.615731    2.023441    3.172572
     38          6           0        3.142829    2.506540    1.638742
     39          1           0        3.372995    1.621503    1.028565
     40          1           0        3.734691    3.336998    1.231184
     41          6           0        1.619401    2.838981    1.518070
     42          1           0        1.395389    3.707120    2.150619
     43          1           0        1.028369    1.995567    1.890139
     44          6           0        1.213646    3.127219    0.089047
     45          8           0        0.699496    2.228950   -0.684626
     46          7           0        1.437750    4.360886   -0.396854
     47          1           0        1.220760    4.590699   -1.361391
     48          1           0        1.839311    5.089928    0.182741
     49         30           0       -0.249055    0.540993   -1.085998
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1989067      0.1642994      0.1203097
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.5334667433 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12360 LenP2D=   47406.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000609   -0.001360    0.000674 Ang=   0.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09086065     A.U. after   10 cycles
            NFock= 10  Conv=0.56D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12360 LenP2D=   47406.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000003387    0.000151775    0.000008357
      3        6          -0.000222724   -0.000426617    0.000109061
      4        6          -0.000024788    0.000427430    0.000072142
      5        7           0.000207434    0.000052481    0.000038356
      6        6           0.000258428    0.000154367   -0.000046827
      7        7          -0.000755784   -0.000694349   -0.000209127
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000395923    0.000186279    0.000000517
     10        6           0.000007906    0.000556781   -0.000105827
     11        6           0.000185354   -0.000249520    0.000344068
     12        7          -0.000007105   -0.000216459    0.000103325
     13        6           0.000077603   -0.000300178   -0.000098639
     14        7          -0.000313954    0.000417437   -0.000007555
     15        1           0.000001292    0.000043392   -0.000016552
     16        1          -0.000057873    0.000037189    0.000017133
     17        1          -0.000018642   -0.000010549    0.000048465
     18        1           0.000043545   -0.000014953    0.000062962
     19        1          -0.000039518   -0.000063040   -0.000104646
     20        1           0.000012449   -0.000083196   -0.000040090
     21        1           0.000014801    0.000090883    0.000063259
     22        1           0.000041323    0.000015094   -0.000031223
     23        1          -0.000045884    0.000086782   -0.000170849
     24        1          -0.000108684   -0.000098473    0.000241624
     25        1           0.000008777   -0.000104655    0.000062261
     26        1           0.000133833   -0.000328591    0.000180962
     27        1           0.000131459    0.000172152   -0.000160759
     28        1          -0.000075156    0.000168283    0.000030776
     29        1           0.000113354   -0.000038410   -0.000058533
     30        1           0.000050560    0.000072954   -0.000167059
     31        8          -0.000564874   -0.000368261    0.000158837
     32        1          -0.000020407    0.000133231   -0.000249151
     33        1           0.000316207    0.000032139   -0.000288207
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000047840   -0.000113612    0.000035669
     36        1           0.000032448    0.000044550    0.000051646
     37        1          -0.000026885    0.000014367    0.000011623
     38        6           0.000194237   -0.000108720    0.000061576
     39        1          -0.000046310    0.000033826    0.000004068
     40        1          -0.000090909   -0.000056476   -0.000072312
     41        6          -0.000262425    0.000011210    0.000054003
     42        1           0.000055150    0.000013611   -0.000017352
     43        1          -0.000008734    0.000048309   -0.000039937
     44        6           0.000382266    0.000730504   -0.000112098
     45        8          -0.000346355   -0.000449587    0.000027383
     46        7          -0.000128151   -0.000386782   -0.000068420
     47        1           0.000028127    0.000033900   -0.000005176
     48        1          -0.000024618   -0.000005341   -0.000013104
     49       30           0.001076554    0.000499357    0.000723055
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001076554 RMS     0.000224464

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000544096 RMS     0.000112165
 Search for a local minimum.
 Step number  29 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   28   29
 DE= -7.75D-05 DEPred=-6.58D-05 R= 1.18D+00
 TightC=F SS=  1.41D+00  RLast= 2.24D-01 DXNew= 2.1213D+00 6.7286D-01
 Trust test= 1.18D+00 RLast= 2.24D-01 DXMaxT set to 1.26D+00
 ITU=  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00074   0.00128   0.00145   0.00230   0.00234
     Eigenvalues ---    0.00239   0.00266   0.00563   0.00620   0.00715
     Eigenvalues ---    0.01032   0.01510   0.01566   0.01688   0.01904
     Eigenvalues ---    0.01936   0.01944   0.02068   0.02100   0.02256
     Eigenvalues ---    0.02306   0.02357   0.02410   0.02661   0.03197
     Eigenvalues ---    0.03510   0.03613   0.03693   0.03807   0.03997
     Eigenvalues ---    0.04071   0.04251   0.04423   0.04662   0.04830
     Eigenvalues ---    0.04903   0.05288   0.05341   0.05351   0.05357
     Eigenvalues ---    0.05399   0.05426   0.05491   0.05555   0.05605
     Eigenvalues ---    0.06581   0.07205   0.08056   0.09162   0.09561
     Eigenvalues ---    0.09571   0.11051   0.11935   0.12315   0.12692
     Eigenvalues ---    0.12927   0.12982   0.13267   0.14201   0.14787
     Eigenvalues ---    0.15763   0.15938   0.15977   0.15993   0.15996
     Eigenvalues ---    0.15999   0.16000   0.16002   0.16002   0.16004
     Eigenvalues ---    0.16009   0.16022   0.16033   0.16040   0.16058
     Eigenvalues ---    0.16113   0.16142   0.16215   0.16431   0.17480
     Eigenvalues ---    0.20489   0.21961   0.22303   0.22354   0.22992
     Eigenvalues ---    0.23220   0.23444   0.23978   0.24350   0.25102
     Eigenvalues ---    0.25363   0.25841   0.27226   0.27508   0.27804
     Eigenvalues ---    0.28520   0.30275   0.30738   0.32290   0.32409
     Eigenvalues ---    0.33467   0.33626   0.33867   0.33875   0.33894
     Eigenvalues ---    0.33959   0.33967   0.33987   0.34050   0.34066
     Eigenvalues ---    0.34155   0.34177   0.34186   0.34197   0.34226
     Eigenvalues ---    0.34242   0.36088   0.36281   0.36386   0.36440
     Eigenvalues ---    0.39623   0.40179   0.42487   0.43044   0.44621
     Eigenvalues ---    0.44962   0.45128   0.45170   0.45335   0.45720
     Eigenvalues ---    0.50384   0.50958   0.51374   0.51784   0.53334
     Eigenvalues ---    0.53652   0.56628   0.701611000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    29   28   27   26   25
 RFO step:  Lambda=-1.03074306D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.07159   -1.06181   -0.02668   -0.24698    0.26388
 Iteration  1 RMS(Cart)=  0.05466807 RMS(Int)=  0.00117886
 Iteration  2 RMS(Cart)=  0.00166743 RMS(Int)=  0.00001908
 Iteration  3 RMS(Cart)=  0.00000361 RMS(Int)=  0.00001905
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001905
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67617  -0.00012   0.00000   0.00000   0.00000  -7.67617
    Y1        6.25070   0.00007   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00011   0.00000   0.00000   0.00000   3.45364
    X8        7.77059  -0.00012   0.00000   0.00000   0.00000   7.77059
    Y8        4.32173   0.00014   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352   0.00023   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00008   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216  -0.00010   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00009   0.00000   0.00000   0.00000   4.72043
    R1        2.93286  -0.00006  -0.00001   0.00013   0.00011   2.93297
    R2        2.07132  -0.00004   0.00024  -0.00033  -0.00010   2.07122
    R3        2.06871   0.00007  -0.00022   0.00032   0.00010   2.06881
    R4        2.07511  -0.00002   0.00019  -0.00016   0.00005   2.07515
    R5        2.84106  -0.00005  -0.00049   0.00025  -0.00024   2.84082
    R6        2.06985  -0.00001   0.00003  -0.00013  -0.00010   2.06974
    R7        2.07708   0.00005   0.00004   0.00011   0.00015   2.07724
    R8        2.61888  -0.00013  -0.00006  -0.00018  -0.00026   2.61862
    R9        2.65117   0.00028   0.00012   0.00013   0.00026   2.65142
   R10        2.66409  -0.00002  -0.00006   0.00008   0.00000   2.66409
   R11        2.03666   0.00007   0.00030  -0.00024   0.00006   2.03672
   R12        2.57492  -0.00002  -0.00026   0.00011  -0.00013   2.57479
   R13        1.91701   0.00010   0.00016  -0.00012   0.00004   1.91705
   R14        2.55184   0.00018   0.00022  -0.00009   0.00014   2.55198
   R15        2.03812   0.00005   0.00018  -0.00009   0.00009   2.03820
   R16        3.83686  -0.00008  -0.00124   0.00062  -0.00063   3.83623
   R17        2.91726  -0.00021   0.00007  -0.00159  -0.00153   2.91573
   R18        2.07250   0.00017   0.00151  -0.00100   0.00051   2.07301
   R19        2.07256   0.00025   0.00153  -0.00100   0.00055   2.07311
   R20        2.06808   0.00000  -0.00012   0.00000  -0.00014   2.06794
   R21        2.84586  -0.00024  -0.00081  -0.00072  -0.00151   2.84435
   R22        2.07706   0.00039   0.00130  -0.00051   0.00079   2.07785
   R23        2.07707   0.00026   0.00142  -0.00063   0.00079   2.07786
   R24        2.61815  -0.00007  -0.00076  -0.00014  -0.00088   2.61727
   R25        2.65358   0.00020   0.00137  -0.00076   0.00061   2.65419
   R26        2.66702   0.00015   0.00026  -0.00023   0.00005   2.66708
   R27        2.03542   0.00015   0.00072  -0.00049   0.00023   2.03564
   R28        2.57623   0.00004   0.00027  -0.00007   0.00019   2.57642
   R29        1.91765   0.00013   0.00031  -0.00019   0.00012   1.91778
   R30        2.54826   0.00027   0.00068  -0.00035   0.00033   2.54859
   R31        2.03748   0.00010   0.00062  -0.00043   0.00020   2.03768
   R32        3.83812  -0.00009   0.00081  -0.00161  -0.00078   3.83734
   R33        1.84569   0.00002   0.00040  -0.00019   0.00021   1.84590
   R34        1.84477   0.00024   0.00059  -0.00043   0.00016   1.84493
   R35        3.91047   0.00037  -0.00214   0.00178  -0.00037   3.91010
   R36        2.07273   0.00013   0.00029  -0.00017   0.00014   2.07287
   R37        2.07400   0.00007   0.00037  -0.00030   0.00007   2.07407
   R38        2.07036   0.00003   0.00005   0.00002   0.00005   2.07041
   R39        2.91373   0.00002   0.00020  -0.00050  -0.00030   2.91343
   R40        2.07748   0.00004   0.00045  -0.00029   0.00016   2.07764
   R41        2.07532   0.00012   0.00020  -0.00016   0.00005   2.07536
   R42        2.95542  -0.00003   0.00052  -0.00102  -0.00049   2.95493
   R43        2.07351   0.00000   0.00038   0.00000   0.00038   2.07389
   R44        2.06932   0.00001  -0.00006   0.00001  -0.00005   2.06926
   R45        2.85957   0.00005  -0.00002   0.00040   0.00038   2.85994
   R46        2.44192  -0.00041   0.00018  -0.00042  -0.00024   2.44168
   R47        2.54114   0.00035  -0.00006   0.00027   0.00021   2.54136
   R48        3.73671   0.00016  -0.00002   0.00201   0.00198   3.73869
   R49        1.91808   0.00001  -0.00001   0.00000  -0.00001   1.91807
   R50        1.91664   0.00001   0.00005  -0.00003   0.00002   1.91666
    A1        1.94465   0.00001   0.00022  -0.00004   0.00020   1.94485
    A2        1.91443   0.00000  -0.00008   0.00023   0.00015   1.91459
    A3        1.95644   0.00006   0.00007   0.00025   0.00031   1.95675
    A4        1.88508   0.00000   0.00000   0.00005   0.00005   1.88512
    A5        1.89008  -0.00004   0.00010  -0.00033  -0.00024   1.88984
    A6        1.87030  -0.00003  -0.00033  -0.00017  -0.00051   1.86978
    A7        1.97919  -0.00003  -0.00094   0.00098   0.00004   1.97923
    A8        1.91411   0.00001   0.00035  -0.00016   0.00018   1.91429
    A9        1.90879   0.00006   0.00021   0.00003   0.00026   1.90905
   A10        1.88874   0.00000   0.00024  -0.00060  -0.00036   1.88838
   A11        1.91315  -0.00002   0.00031  -0.00027   0.00004   1.91319
   A12        1.85575  -0.00001  -0.00012  -0.00005  -0.00017   1.85558
   A13        2.30859   0.00011   0.00010   0.00048   0.00054   2.30912
   A14        2.14729  -0.00011  -0.00032  -0.00012  -0.00040   2.14688
   A15        1.82722   0.00000   0.00024  -0.00034  -0.00011   1.82712
   A16        1.91332   0.00004  -0.00020   0.00032   0.00014   1.91345
   A17        2.23434   0.00004   0.00000   0.00002   0.00002   2.23435
   A18        2.13553  -0.00008   0.00020  -0.00034  -0.00016   2.13537
   A19        1.91336  -0.00001  -0.00017   0.00024   0.00008   1.91343
   A20        2.18175   0.00001   0.00005  -0.00001   0.00004   2.18179
   A21        2.18808   0.00000   0.00012  -0.00024  -0.00012   2.18796
   A22        1.91091  -0.00008   0.00007  -0.00014  -0.00008   1.91083
   A23        2.16688   0.00005  -0.00015   0.00017   0.00004   2.16692
   A24        2.20539   0.00003   0.00007  -0.00004   0.00004   2.20543
   A25        1.85997   0.00005   0.00006  -0.00009  -0.00003   1.85994
   A26        2.20542   0.00049  -0.00051   0.00308   0.00249   2.20790
   A27        2.21731  -0.00054   0.00038  -0.00291  -0.00245   2.21486
   A28        1.94513  -0.00011   0.00057  -0.00105  -0.00048   1.94465
   A29        1.94671   0.00008  -0.00045   0.00068   0.00022   1.94693
   A30        1.91637  -0.00006  -0.00065   0.00015  -0.00048   1.91589
   A31        1.89909   0.00006  -0.00009   0.00077   0.00067   1.89976
   A32        1.87815   0.00010  -0.00020   0.00016  -0.00004   1.87812
   A33        1.87580  -0.00007   0.00084  -0.00072   0.00012   1.87592
   A34        1.97598  -0.00012  -0.00132  -0.00067  -0.00194   1.97404
   A35        1.90747   0.00003   0.00083  -0.00042   0.00041   1.90787
   A36        1.90899   0.00007   0.00009   0.00054   0.00061   1.90960
   A37        1.90612   0.00000   0.00018  -0.00028  -0.00011   1.90600
   A38        1.90533   0.00002  -0.00002   0.00034   0.00031   1.90564
   A39        1.85613   0.00002   0.00033   0.00057   0.00090   1.85703
   A40        2.31017  -0.00014  -0.00073  -0.00068  -0.00137   2.30880
   A41        2.14707   0.00004   0.00045   0.00051   0.00092   2.14799
   A42        1.82595   0.00010   0.00029   0.00018   0.00046   1.82640
   A43        1.91355  -0.00005  -0.00014   0.00010  -0.00004   1.91351
   A44        2.23611   0.00000  -0.00034  -0.00018  -0.00051   2.23560
   A45        2.13331   0.00005   0.00043   0.00009   0.00052   2.13383
   A46        1.91379  -0.00002  -0.00018  -0.00030  -0.00046   1.91333
   A47        2.18266   0.00005   0.00053   0.00007   0.00060   2.18325
   A48        2.18674  -0.00003  -0.00035   0.00022  -0.00013   2.18660
   A49        1.91093  -0.00007  -0.00048   0.00043  -0.00004   1.91089
   A50        2.16740   0.00001   0.00013  -0.00002   0.00011   2.16751
   A51        2.20486   0.00006   0.00035  -0.00041  -0.00007   2.20479
   A52        1.86057   0.00004   0.00051  -0.00041   0.00009   1.86065
   A53        2.16952   0.00025  -0.00051   0.00023  -0.00023   2.16929
   A54        2.25304  -0.00029  -0.00002   0.00020   0.00013   2.25317
   A55        1.94737  -0.00028   0.00037  -0.00025   0.00014   1.94750
   A56        2.09172   0.00023  -0.00424   0.00034  -0.00389   2.08784
   A57        2.22973   0.00007   0.00360   0.00066   0.00427   2.23401
   A58        1.88458   0.00000   0.00005  -0.00013  -0.00008   1.88450
   A59        1.87744   0.00001   0.00037  -0.00019   0.00018   1.87762
   A60        1.94306  -0.00003   0.00012   0.00019   0.00030   1.94336
   A61        1.88185  -0.00001   0.00002  -0.00002   0.00002   1.88187
   A62        1.94736   0.00002  -0.00020  -0.00011  -0.00031   1.94706
   A63        1.92687   0.00001  -0.00035   0.00025  -0.00009   1.92678
   A64        1.92038  -0.00003  -0.00002  -0.00016  -0.00020   1.92018
   A65        1.91162   0.00000  -0.00034   0.00030  -0.00004   1.91158
   A66        1.94272   0.00000   0.00027  -0.00022   0.00008   1.94281
   A67        1.86498  -0.00001  -0.00055  -0.00050  -0.00105   1.86394
   A68        1.90948   0.00001   0.00043  -0.00009   0.00033   1.90980
   A69        1.91304   0.00003   0.00018   0.00066   0.00084   1.91387
   A70        1.89924  -0.00001   0.00013   0.00022   0.00036   1.89960
   A71        1.91327   0.00001   0.00048  -0.00060  -0.00011   1.91316
   A72        1.95471   0.00009  -0.00004   0.00180   0.00173   1.95643
   A73        1.87897   0.00002   0.00020  -0.00028  -0.00009   1.87888
   A74        1.91661  -0.00005  -0.00051  -0.00022  -0.00071   1.91590
   A75        1.89954  -0.00006  -0.00026  -0.00100  -0.00125   1.89830
   A76        2.14086   0.00000   0.00008  -0.00014  -0.00010   2.14076
   A77        2.06156  -0.00013   0.00000   0.00015   0.00017   2.06174
   A78        2.08025   0.00013  -0.00007  -0.00001  -0.00006   2.08019
   A79        2.11235  -0.00006   0.00003  -0.00043  -0.00041   2.11194
   A80        2.11640   0.00004  -0.00006   0.00039   0.00033   2.11673
   A81        2.05436   0.00002   0.00005   0.00006   0.00011   2.05447
   A82        1.93376   0.00013  -0.00092   0.00146   0.00057   1.93433
   A83        1.88821   0.00003   0.00723  -0.00179   0.00547   1.89368
   A84        2.08181  -0.00029   0.00065  -0.00036   0.00019   2.08200
   A85        1.89306   0.00003  -0.00397   0.00675   0.00277   1.89583
   A86        2.01367   0.00023  -0.00051  -0.00074  -0.00119   2.01247
   A87        1.61334  -0.00017  -0.00240  -0.00549  -0.00786   1.60548
   A88        2.79332  -0.00004  -0.00185  -0.00392  -0.00571   2.78761
   A89        3.47417   0.00017   0.01040  -0.00075   0.00977   3.48394
    D1       -1.02343   0.00001   0.00084   0.00008   0.00094  -1.02249
    D2        1.09004  -0.00001   0.00076  -0.00015   0.00062   1.09066
    D3        3.11874   0.00001   0.00095  -0.00028   0.00067   3.11941
    D4       -3.10984   0.00000   0.00076  -0.00011   0.00065  -3.10919
    D5       -0.99638  -0.00002   0.00068  -0.00033   0.00034  -0.99604
    D6        1.03233   0.00001   0.00086  -0.00047   0.00038   1.03271
    D7        1.09793   0.00001   0.00119  -0.00020   0.00099   1.09893
    D8       -3.07179  -0.00001   0.00111  -0.00043   0.00068  -3.07111
    D9       -1.04308   0.00001   0.00129  -0.00056   0.00073  -1.04235
   D10        2.08737   0.00006   0.00934   0.00633   0.01565   2.10302
   D11       -1.03733   0.00005   0.00822   0.00433   0.01252  -1.02481
   D12       -0.04030   0.00008   0.00934   0.00632   0.01565  -0.02465
   D13        3.11818   0.00006   0.00822   0.00432   0.01253   3.13071
   D14       -2.05721   0.00010   0.00918   0.00686   0.01604  -2.04118
   D15        1.10127   0.00009   0.00806   0.00486   0.01291   1.11418
   D16       -3.12428  -0.00004  -0.00074  -0.00205  -0.00280  -3.12708
   D17        0.02128  -0.00001  -0.00071  -0.00179  -0.00251   0.01877
   D18        0.00267  -0.00003   0.00022  -0.00032  -0.00009   0.00258
   D19       -3.13495   0.00000   0.00025  -0.00005   0.00020  -3.13475
   D20        3.12651   0.00004   0.00037   0.00228   0.00266   3.12917
   D21       -0.01156   0.00004   0.00064   0.00250   0.00313  -0.00843
   D22       -0.00216   0.00003  -0.00048   0.00074   0.00026  -0.00190
   D23       -3.14024   0.00002  -0.00022   0.00096   0.00074  -3.13950
   D24       -0.00224   0.00002   0.00011  -0.00022  -0.00011  -0.00235
   D25       -3.11193   0.00000   0.00240  -0.00278  -0.00039  -3.11232
   D26        3.13565  -0.00001   0.00009  -0.00046  -0.00038   3.13527
   D27        0.02596  -0.00003   0.00238  -0.00303  -0.00066   0.02531
   D28        0.00084  -0.00002   0.00058  -0.00092  -0.00034   0.00050
   D29        3.13910  -0.00001  -0.00085  -0.00011  -0.00096   3.13814
   D30        3.13890  -0.00002   0.00031  -0.00113  -0.00082   3.13808
   D31       -0.00602   0.00000  -0.00112  -0.00032  -0.00144  -0.00746
   D32        0.00084   0.00000  -0.00042   0.00069   0.00027   0.00111
   D33        3.11024   0.00004  -0.00276   0.00342   0.00067   3.11091
   D34       -3.13734  -0.00001   0.00105  -0.00014   0.00091  -3.13643
   D35       -0.02793   0.00003  -0.00129   0.00259   0.00131  -0.02663
   D36       -2.53218  -0.00001  -0.00600   0.00024  -0.00578  -2.53796
   D37        1.67799  -0.00013  -0.00517  -0.00773  -0.01288   1.66511
   D38       -0.13056   0.00019  -0.00722   0.00043  -0.00680  -0.13737
   D39        0.64773  -0.00004  -0.00324  -0.00292  -0.00618   0.64155
   D40       -1.42528  -0.00017  -0.00240  -0.01090  -0.01328  -1.43857
   D41        3.04935   0.00016  -0.00446  -0.00274  -0.00721   3.04214
   D42       -1.05866  -0.00003   0.00084  -0.00244  -0.00158  -1.06024
   D43        3.09574   0.00004   0.00090  -0.00132  -0.00041   3.09533
   D44        1.07022  -0.00003  -0.00002  -0.00207  -0.00207   1.06815
   D45        1.06777   0.00003   0.00081  -0.00171  -0.00090   1.06687
   D46       -1.06101   0.00009   0.00087  -0.00059   0.00026  -1.06075
   D47       -3.08654   0.00002  -0.00005  -0.00134  -0.00139  -3.08793
   D48       -3.13801  -0.00005   0.00116  -0.00207  -0.00092  -3.13893
   D49        1.01640   0.00002   0.00122  -0.00096   0.00025   1.01664
   D50       -1.00913  -0.00006   0.00030  -0.00170  -0.00141  -1.01054
   D51       -0.14783   0.00004   0.03549   0.00974   0.04521  -0.10261
   D52        2.99179   0.00015   0.03505   0.01315   0.04819   3.03999
   D53        1.98171  -0.00001   0.03579   0.00855   0.04434   2.02605
   D54       -1.16186   0.00009   0.03536   0.01196   0.04732  -1.11454
   D55       -2.27875   0.00002   0.03628   0.00926   0.04553  -2.23322
   D56        0.86087   0.00013   0.03585   0.01267   0.04851   0.90938
   D57        3.14124   0.00005   0.00060   0.00212   0.00272  -3.13923
   D58       -0.02258   0.00011  -0.00173   0.00305   0.00131  -0.02126
   D59        0.00135  -0.00004   0.00097  -0.00083   0.00014   0.00149
   D60        3.12073   0.00001  -0.00136   0.00009  -0.00127   3.11946
   D61        3.14150  -0.00005  -0.00017  -0.00168  -0.00184   3.13966
   D62       -0.00237  -0.00007   0.00090  -0.00284  -0.00194  -0.00431
   D63       -0.00159   0.00003  -0.00050   0.00092   0.00043  -0.00116
   D64        3.13772   0.00001   0.00057  -0.00023   0.00034   3.13806
   D65       -0.00065   0.00004  -0.00111   0.00045  -0.00066  -0.00130
   D66       -3.13140   0.00000   0.00128  -0.00084   0.00044  -3.13096
   D67       -3.12157  -0.00002   0.00107  -0.00040   0.00067  -3.12090
   D68        0.03086  -0.00005   0.00346  -0.00169   0.00176   0.03263
   D69        0.00126  -0.00001  -0.00018  -0.00068  -0.00087   0.00039
   D70       -3.14065  -0.00007   0.00154  -0.00161  -0.00008  -3.14073
   D71       -3.13805   0.00001  -0.00125   0.00048  -0.00078  -3.13882
   D72        0.00323  -0.00005   0.00047  -0.00045   0.00002   0.00324
   D73       -0.00038  -0.00002   0.00078   0.00015   0.00093   0.00054
   D74        3.12967   0.00003  -0.00176   0.00152  -0.00025   3.12943
   D75        3.14154   0.00005  -0.00099   0.00110   0.00011  -3.14153
   D76       -0.01159   0.00009  -0.00353   0.00247  -0.00106  -0.01265
   D77        0.39619   0.00005  -0.00222   0.00870   0.00645   0.40264
   D78        2.46627   0.00018   0.00366   0.01152   0.01519   2.48146
   D79       -2.03659   0.00010  -0.00159   0.00841   0.00683  -2.02976
   D80       -2.73202   0.00001   0.00073   0.00711   0.00780  -2.72421
   D81       -0.66193   0.00014   0.00660   0.00993   0.01655  -0.64539
   D82        1.11839   0.00005   0.00136   0.00682   0.00819   1.12658
   D83       -2.12538   0.00021   0.01785   0.01799   0.03588  -2.08949
   D84        2.05914   0.00002   0.01702   0.01339   0.03039   2.08954
   D85        0.00311  -0.00017   0.01936   0.01487   0.03421   0.03732
   D86        0.81884   0.00035   0.01636   0.02300   0.03941   0.85825
   D87       -1.27983   0.00016   0.01553   0.01841   0.03392  -1.24591
   D88        2.94733  -0.00003   0.01788   0.01988   0.03773   2.98506
   D89        3.10405  -0.00001  -0.00186  -0.00056  -0.00243   3.10163
   D90        1.05891   0.00002  -0.00098  -0.00004  -0.00101   1.05790
   D91       -1.05939  -0.00002  -0.00116  -0.00094  -0.00209  -1.06148
   D92       -1.07230  -0.00002  -0.00184  -0.00067  -0.00253  -1.07484
   D93       -3.11744   0.00001  -0.00096  -0.00016  -0.00112  -3.11857
   D94        1.04744  -0.00002  -0.00114  -0.00105  -0.00220   1.04524
   D95        1.02005  -0.00001  -0.00218  -0.00061  -0.00278   1.01727
   D96       -1.02509   0.00002  -0.00130  -0.00009  -0.00137  -1.02646
   D97        3.13979  -0.00002  -0.00147  -0.00098  -0.00245   3.13735
   D98        0.99014   0.00002   0.00631   0.00805   0.01438   1.00452
   D99       -1.06058   0.00001   0.00573   0.00861   0.01434  -1.04624
   D100       3.11233   0.00001   0.00574   0.00910   0.01485   3.12719
   D101       3.11622   0.00000   0.00676   0.00764   0.01440   3.13063
   D102       1.06551  -0.00002   0.00617   0.00820   0.01436   1.07987
   D103      -1.04477  -0.00001   0.00618   0.00869   0.01488  -1.02989
   D104      -1.12733   0.00000   0.00644   0.00737   0.01381  -1.11352
   D105       3.10514  -0.00001   0.00586   0.00792   0.01377   3.11891
   D106       0.99486  -0.00001   0.00587   0.00841   0.01429   1.00915
   D107       1.67845   0.00002   0.03118   0.00578   0.03693   1.71538
   D108      -1.42850   0.00009   0.03078   0.00570   0.03648  -1.39202
   D109      -2.49255   0.00003   0.03097   0.00710   0.03805  -2.45451
   D110       0.68368   0.00010   0.03056   0.00702   0.03760   0.72128
   D111      -0.43975  -0.00001   0.03077   0.00605   0.03681  -0.40295
   D112       2.73648   0.00006   0.03036   0.00597   0.03636   2.77284
   D113      -0.87571  -0.00006   0.01636   0.01736   0.03369  -0.84202
   D114       1.34462   0.00009   0.01291   0.01767   0.03059   1.37521
   D115      -2.92752   0.00014   0.00881   0.02235   0.03118  -2.89634
   D116       2.34876  -0.00008   0.01836   0.02632   0.04467   2.39343
   D117      -1.71409   0.00008   0.01492   0.02663   0.04157  -1.67252
   D118       0.29695   0.00013   0.01081   0.03131   0.04216   0.33911
   D119       3.09413  -0.00002   0.00209   0.00297   0.00504   3.09916
   D120      -0.03413  -0.00001   0.00032   0.00190   0.00221  -0.03192
   D121      -0.01406   0.00005   0.00170   0.00289   0.00460  -0.00946
   D122       3.14087   0.00006  -0.00007   0.00183   0.00177  -3.14054
         Item               Value     Threshold  Converged?
 Maximum Force            0.000540     0.000450     NO 
 RMS     Force            0.000112     0.000300     YES
 Maximum Displacement     0.218208     0.001800     NO 
 RMS     Displacement     0.055085     0.001200     NO 
 Predicted change in Energy=-4.036485D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062052    3.307725    1.827587
      2          6           0       -4.082736    2.611873    0.440409
      3          6           0       -2.723649    2.170542   -0.026505
      4          6           0       -2.209981    0.927232   -0.358957
      5          7           0       -1.649814    3.056879   -0.199414
      6          6           0       -0.549611    2.367850   -0.613241
      7          7           0       -0.853909    1.056633   -0.721989
      8          6           0        4.112020    2.286959    2.563082
      9          6           0        4.877979    1.352767    1.603265
     10          6           0        3.985685    0.685156    0.591522
     11          6           0        2.610425    0.669745    0.428292
     12          7           0        4.476460   -0.112813   -0.454951
     13          6           0        3.435668   -0.579609   -1.201721
     14          7           0        2.274513   -0.121575   -0.691040
     15          1           0       -3.646598    2.649817    2.599509
     16          1           0       -5.082374    3.573272    2.122456
     17          1           0       -3.476746    4.236781    1.815337
     18          1           0       -4.733606    1.731824    0.478870
     19          1           0       -4.525376    3.291146   -0.301855
     20          1           0       -2.719744   -0.022374   -0.362189
     21          1           0       -1.689016    4.057416   -0.036559
     22          1           0        0.406703    2.821676   -0.820177
     23          1           0        3.612773    3.098247    2.019067
     24          1           0        3.362754    1.738225    3.147031
     25          1           0        4.810451    2.743780    3.270906
     26          1           0        5.402577    0.582604    2.186922
     27          1           0        5.654681    1.926432    1.077277
     28          1           0        1.863240    1.147391    1.039819
     29          1           0        5.456901   -0.309067   -0.628528
     30          1           0        3.546761   -1.216792   -2.064491
     31          8           0        0.385922   -0.456264   -3.413085
     32          1           0        0.088728   -1.256333   -3.888181
     33          1           0        0.515830    0.295620   -4.022135
     34          6           0       -2.877939   -3.551924    2.497945
     35          1           0       -2.475063   -4.454937    2.972792
     36          1           0       -2.497747   -2.681614    3.048065
     37          1           0       -3.966954   -3.573732    2.616022
     38          6           0       -2.500595   -3.487184    1.004518
     39          1           0       -2.948777   -2.596457    0.541363
     40          1           0       -2.916462   -4.359471    0.482704
     41          6           0       -0.949359   -3.448947    0.811362
     42          1           0       -0.511103   -4.335797    1.286582
     43          1           0       -0.538170   -2.566373    1.312388
     44          6           0       -0.558567   -3.405387   -0.650082
     45          8           0       -0.250455   -2.307099   -1.256963
     46          7           0       -0.573280   -4.556719   -1.344905
     47          1           0       -0.354632   -4.572134   -2.335954
     48          1           0       -0.811385   -5.436882   -0.900690
     49         30           0        0.377125   -0.432868   -1.344099
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552063   0.000000
     3  C    2.553853   1.503297   0.000000
     4  C    3.725304   2.642766   1.385712   0.000000
     5  N    3.160783   2.554705   1.403073   2.207859   0.000000
     6  C    4.379298   3.694956   2.260449   2.212888   1.362520
     7  N    4.675461   3.767661   2.284824   1.409777   2.215296
     8  C    8.270330   8.471442   7.310669   7.096116   6.436061
     9  C    9.154034   9.123157   7.817266   7.366856   6.983246
    10  C    8.554052   8.296656   6.899529   6.272822   6.165185
    11  C    7.310193   6.969248   5.559818   4.891050   4.923622
    12  N    9.477144   9.026928   7.565636   6.767526   6.902426
    13  C    8.972395   8.331179   6.847017   5.903742   6.331729
    14  N    7.632538   7.011885   5.538685   4.617463   5.073915
    15  H    1.096043   2.203037   2.824445   3.712639   3.462199
    16  H    1.094769   2.180102   3.485580   4.627048   4.176148
    17  H    1.098125   2.213137   2.868603   4.157567   2.964637
    18  H    2.180249   1.095261   2.118444   2.778130   3.424269
    19  H    2.179327   1.099226   2.139578   3.309442   2.886908
    20  H    4.205528   3.072649   2.218463   1.077785   3.263901
    21  H    3.109401   2.836722   2.151943   3.189576   1.014461
    22  H    5.216960   4.667779   3.294389   3.263231   2.161002
    23  H    7.680071   7.870806   6.722741   6.653779   5.711234
    24  H    7.702728   7.970219   6.877684   6.633630   6.169553
    25  H    9.006804   9.333696   8.244039   8.109390   7.340039
    26  H    9.855689   9.855933   8.570669   8.034383   7.845563
    27  H    9.843060   9.782266   8.454249   8.056927   7.500899
    28  H    6.355841   6.152937   4.819070   4.312328   4.186095
    29  H   10.474930  10.033902   8.569264   7.770597   7.875222
    30  H    9.670241   8.896203   7.412520   6.375403   6.981917
    31  O    7.836883   6.650698   5.295136   4.240339   5.178231
    32  H    8.410090   7.148484   5.879241   4.744201   5.935767
    33  H    8.015549   6.813673   5.474908   4.609540   5.189196
    34  C    6.993303   6.608886   6.256458   5.354520   7.242949
    35  H    8.005558   7.677068   7.276987   6.335499   8.195811
    36  H    6.309422   6.110079   5.748690   4.971355   6.647964
    37  H    6.927130   6.558080   6.444024   5.674163   7.567089
    38  C    7.020426   6.326127   5.755226   4.629318   6.708058
    39  H    6.144357   5.331300   4.805980   3.711170   5.847758
    40  H    7.868099   7.068353   6.552674   5.399697   7.554597
    41  C    7.508275   6.832950   5.952208   4.702101   6.621034
    42  H    8.445434   7.857652   6.996571   5.770048   7.626042
    43  H    6.869367   6.335498   5.385844   4.218248   5.928091
    44  C    7.967379   7.058071   6.013935   4.645806   6.569232
    45  O    7.454460   6.462487   5.261177   3.886779   5.643481
    46  N    9.169827   8.178774   7.184588   5.807289   7.774185
    47  H    9.652576   8.556688   7.510624   6.131383   8.027711
    48  H    9.720004   8.791061   7.892645   6.538462   8.563804
    49  Zn   6.614977   5.687291   4.257769   3.084395   4.194892
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350450   0.000000
     8  C    5.641486   6.079954   0.000000
     9  C    5.949960   6.192660   1.542938   0.000000
    10  C    4.985161   5.028417   2.543380   1.505163   0.000000
    11  C    3.735529   3.670754   3.070423   2.643649   1.384999
    12  N    5.607151   5.463675   3.873015   2.558397   1.404535
    13  C    4.991620   4.616048   4.780001   3.698958   2.262271
    14  N    3.765497   3.343076   4.445985   3.770352   2.285584
    15  H    4.471308   4.622737   7.767183   8.680049   8.132875
    16  H    5.429827   5.683683   9.294386  10.218063   9.639225
    17  H    4.237808   4.840521   7.870851   8.841037   8.354618
    18  H    4.370703   4.117037   9.104790   9.684550   8.782610
    19  H    4.093427   4.318476   9.155373   9.788252   8.945808
    20  H    3.238160   2.185190   7.782238   7.967397   6.809769
    21  H    2.117885   3.189344   6.598838   7.289003   6.630902
    22  H    1.078572   2.171211   5.045962   5.293682   4.400764
    23  H    4.978751   5.624306   1.096990   2.195526   2.828420
    24  H    5.462845   5.763170   1.097044   2.197202   2.833306
    25  H    6.630097   7.132646   1.094306   2.172672   3.478113
    26  H    6.815905   6.915930   2.170683   1.099551   2.136212
    27  H    6.445613   6.808498   2.171957   1.099555   2.135947
    28  H    3.169223   3.239614   2.945497   3.073809   2.217973
    29  H    6.576040   6.457568   4.328329   2.842137   2.154408
    30  H    5.633475   5.131926   5.831828   4.671960   3.296129
    31  O    4.085336   3.326865   7.558019   6.972441   5.504363
    32  H    4.926197   4.032759   8.388121   7.739528   6.246871
    33  H    4.129148   3.653257   7.762930   7.196598   5.785971
    34  C    7.081265   5.975238   9.108036   9.220125   8.288342
    35  H    7.944647   6.830589   9.434547   9.469543   8.592570
    36  H    6.534331   5.557878   8.283172   8.530241   7.707440
    37  H    7.576858   6.501819   9.980998  10.174916   9.245605
    38  C    6.380040   5.132122   8.916082   8.844601   7.723394
    39  H    5.633246   4.396544   8.819861   8.830748   7.671914
    40  H    7.215257   5.919425   9.894573   9.728239   8.549839
    41  C    6.002035   4.760308   7.847719   7.592195   6.441568
    42  H    6.967762   5.764562   8.177017   7.842337   6.776000
    43  H    5.296672   4.167080   6.836909   6.691706   5.617593
    44  C    5.773362   4.472362   8.033779   7.567935   6.238938
    45  O    4.728533   3.459053   7.397926   6.919275   5.505940
    46  N    6.963157   5.654777   9.168442   8.563291   7.211877
    47  H    7.153261   5.876834   9.539323   8.831880   7.419404
    48  H    7.814410   6.496113   9.792617   9.205324   7.919465
    49  Zn   3.039246   2.030044   6.050864   5.668609   4.244798
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207850   0.000000
    13  C    2.213336   1.363383   0.000000
    14  N    1.411357   2.214585   1.348655   0.000000
    15  H    6.912684   9.107465   8.662392   7.319008   0.000000
    16  H    8.395225  10.564164  10.042589   8.700083   1.772513
    17  H    7.190361   9.344874   8.948839   7.638991   1.778266
    18  H    7.420603   9.439281   8.654718   7.342854   2.553705
    19  H    7.637049   9.625146   8.897793   7.618177   3.098624
    20  H    5.432733   7.197370   6.237341   5.006055   4.095280
    21  H    5.493413   7.455129   7.008708   5.796712   3.572438
    22  H    3.323533   5.030660   4.570442   3.488283   5.305944
    23  H    3.071301   4.144590   4.891980   4.416206   7.296332
    24  H    3.016487   4.200114   4.928420   4.401582   7.089555
    25  H    4.149963   4.706770   5.739280   5.508018   8.484178
    26  H    3.300983   2.884578   4.086854   4.308517   9.291456
    27  H    3.356774   2.809705   4.049456   4.329759   9.452738
    28  H    1.077217   3.263644   3.237215   2.185245   5.920155
    29  H    3.190198   1.014844   2.118284   3.188519  10.101926
    30  H    3.263390   2.161881   1.078293   2.168981   9.404678
    31  O    4.579573   5.059745   3.769124   3.329913   7.877833
    32  H    5.357300   5.687433   4.344770   4.035720   8.443980
    33  H    4.932909   5.345859   4.152856   3.789882   8.167878
    34  C    7.226900   8.639112   7.898342   6.963093   6.250019
    35  H    7.655000   8.884094   8.208621   7.400010   7.210365
    36  H    6.647423   8.216411   7.595032   6.580970   5.472223
    37  H    8.127434   9.628088   8.850918   7.861931   6.231811
    38  C    6.613215   7.886427   6.968551   6.083082   6.443609
    39  H    6.448689   7.892735   6.918609   5.909874   5.678584
    40  H    7.472781   8.577214   7.581174   6.803209   7.358266
    41  C    5.457328   6.494062   5.613739   4.870520   6.904165
    42  H    5.961212   6.763307   5.989791   5.424971   7.768778
    43  H    4.600841   5.855763   5.104837   4.231069   6.207064
    44  C    5.273718   6.019188   4.923742   4.337215   7.534008
    45  O    4.459408   5.272746   4.071213   3.387070   7.139831
    46  N    6.371509   6.785293   5.648855   5.311117   8.771423
    47  H    6.626455   6.838360   5.620775   5.424538   9.346252
    48  H    7.125017   7.517027   6.459193   6.149732   9.256594
    49  Zn   3.056919   4.206848   3.065369   2.030633   6.422254
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764258   0.000000
    18  H    2.492778   3.104939   0.000000
    19  H    2.503422   2.544868   1.756240   0.000000
    20  H    4.968314   4.843044   2.800041   3.774038   0.000000
    21  H    4.051002   2.580246   3.865692   2.949999   4.220559
    22  H    6.273273   4.902003   5.412770   4.981412   4.251240
    23  H    8.708726   7.183248   8.596590   8.464831   7.450465
    24  H    8.702720   7.402361   8.524680   8.748085   7.239553
    25  H    9.993747   8.545488   9.995425  10.011089   8.806521
    26  H   10.903323   9.609030  10.343130  10.587468   8.534405
    27  H   10.912782   9.448037  10.407327  10.363301   8.717849
    28  H    7.436299   6.217814   6.646397   6.870967   4.933327
    29  H   11.563597  10.317328  10.451698  10.616690   8.186003
    30  H   10.720876   9.701761   9.150273   9.412108   6.602541
    31  O    8.762513   8.017560   6.792982   6.916913   4.375087
    32  H    9.284026   8.684298   7.159268   7.404814   4.673627
    33  H    8.935261   8.096264   7.062458   6.944597   4.895433
    34  C    7.467860   7.841457   5.952995   7.574994   4.545670
    35  H    8.483706   8.825476   7.042490   8.656148   5.552439
    36  H    6.830860   7.095227   5.574788   7.141926   4.330205
    37  H    7.250340   7.866735   5.770970   7.480134   4.799731
    38  C    7.600355   7.827511   5.700937   7.193894   3.731062
    39  H    6.716967   6.971005   4.682258   6.153094   2.737657
    40  H    8.385008   8.716959   6.356563   7.857231   4.423002
    41  C    8.253020   8.152673   6.424287   7.710773   4.031487
    42  H    9.173253   9.086458   7.436260   8.764005   5.118805
    43  H    7.681226   7.427724   6.063904   7.267333   3.746386
    44  C    8.766611   8.543816   6.715387   7.791046   4.024717
    45  O    8.327465   7.916461   6.278906   7.108272   3.481089
    46  N    9.922261   9.784830   7.757593   8.848503   5.112077
    47  H   10.420009  10.226329   8.175484   9.130380   5.494526
    48  H   10.419387  10.395225   8.287180   9.504252   5.766170
    49  Zn   7.607383   6.829347   5.841975   6.244123   3.274638
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556003   0.000000
    23  H    5.766677   4.291466   0.000000
    24  H    6.405800   5.064666   1.784509   0.000000
    25  H    7.409995   6.011324   1.768384   1.767006   0.000000
    26  H    8.204199   6.246186   3.091931   2.533406   2.489240
    27  H    7.727328   5.651819   2.535647   3.093902   2.488532
    28  H    4.716498   2.895567   2.797433   2.652918   4.026445
    29  H    8.395280   5.944979   4.692585   4.778253   4.994332
    30  H    7.703449   5.264741   5.941327   5.993826   6.763838
    31  O    6.006629   4.179532   7.249510   7.530766   8.630902
    32  H    6.799360   5.113112   8.141059   8.317502   9.462985
    33  H    5.907391   4.079878   7.344514   7.847486   8.810545
    34  C    8.107977   7.900732   9.305022   8.206902   9.967180
    35  H    9.062792   8.697142   9.747919   8.512680  10.246418
    36  H    7.455432   7.327027   8.473729   7.340998   9.104631
    37  H    8.394022   8.475706  10.115529   9.067717  10.834328
    38  C    7.659209   7.182173   9.042703   8.140892   9.869793
    39  H    6.796692   6.516840   8.812900   8.087917   9.806842
    40  H    8.521751   8.019339  10.030398   9.149268  10.859808
    41  C    7.590227   6.619784   8.070771   7.138377   8.807646
    42  H    8.578123   7.517328   8.532754   7.440550   9.076171
    43  H    6.857017   5.871259   7.058161   6.092018   7.787249
    44  C    7.572830   6.303728   8.174454   7.500105   9.056089
    45  O    6.638215   5.189121   7.407744   6.986780   8.463200
    46  N    8.784074   7.461663   9.350821   8.677337  10.177797
    47  H    9.029780   7.585884   9.671673   9.148919  10.565867
    48  H    9.573852   8.348293  10.047218   9.235240  10.767101
    49  Zn   5.112851   3.296577   5.852271   5.813594   7.144490
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760893   0.000000
    28  H    3.763209   3.870830   0.000000
    29  H    2.953775   2.818925   4.221261   0.000000
    30  H    4.975580   4.918728   4.249746   2.556285   0.000000
    31  O    7.589872   7.321230   4.958077   5.787076   3.519660
    32  H    8.278016   8.109598   5.762982   6.351372   3.909654
    33  H    7.906646   7.421006   5.307014   6.024649   3.912326
    34  C    9.260561  10.238958   6.832896   9.474202   8.218602
    35  H    9.383582  10.507500   7.344613   9.647476   8.492477
    36  H    8.591379   9.569752   6.141054   9.078696   8.051087
    37  H   10.259014  11.189075   7.665807  10.487811   9.160692
    38  C    8.967797   9.788822   6.365814   8.722901   7.151504
    39  H    9.086220   9.734639   6.117219   8.789551   7.133439
    40  H    9.825216  10.645684   7.313102   9.367701   7.624820
    41  C    7.648049   8.519316   5.393443   7.278206   5.785165
    42  H    7.744216   8.790688   5.980280   7.449783   6.117528
    43  H    6.780364   7.654539   4.430926   6.693538   5.469126
    44  C    7.712840   8.367587   5.426666   6.765613   4.862532
    45  O    7.222707   7.631650   4.655794   6.079554   4.032334
    46  N    8.636973   9.310516   6.645330   7.410724   5.352350
    47  H    8.953948   9.486481   7.001983   7.406953   5.152948
    48  H    9.185906   9.997037   7.366943   8.103084   6.177138
    49  Zn   6.225308   6.267531   3.223169   5.131422   3.343664
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976807   0.000000
    33  H    0.976292   1.615215   0.000000
    34  C    7.428066   7.406311   8.296547   0.000000
    35  H    8.059407   7.992311   8.968959   1.096914   0.000000
    36  H    7.417155   7.538752   8.242165   1.097550   1.775064
    37  H    8.063267   8.007718   8.895638   1.095615   1.769052
    38  C    6.085530   5.968231   6.976795   1.541721   2.193468
    39  H    5.598062   5.535632   6.418187   2.178565   3.096804
    40  H    6.427903   6.145345   7.331035   2.171362   2.530709
    41  C    5.346502   5.288750   6.287388   2.564096   2.830471
    42  H    6.159733   6.051534   7.119487   2.771961   2.591261
    43  H    5.257053   5.399548   6.144840   2.802030   3.174141
    44  C    4.150130   3.939886   5.120793   3.912931   4.230807
    45  O    2.911946   2.853499   3.873954   4.748957   5.239553
    46  N    4.691606   4.218892   5.647912   4.592229   4.719073
    47  H    4.318451   3.687886   5.224551   5.547476   5.717757
    48  H    5.705457   5.216540   6.660818   4.401639   4.328499
    49  Zn   2.069137   2.689539   2.778814   5.923281   6.553439
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772317   0.000000
    38  C    2.196596   2.180515   0.000000
    39  H    2.548379   2.509176   1.099442   0.000000
    40  H    3.093801   2.504389   1.098235   1.764285   0.000000
    41  C    2.826508   3.518274   1.563683   2.190276   2.192388
    42  H    3.128241   3.780352   2.181235   3.085921   2.536245
    43  H    2.620266   3.804050   2.189473   2.531089   3.091901
    44  C    4.237989   4.723651   2.552619   2.790521   2.784448
    45  O    4.870713   5.515137   3.401474   3.255556   3.787646
    46  N    5.149541   5.307752   3.221527   3.611595   2.978182
    47  H    6.095463   6.210294   4.115948   4.348774   3.814844
    48  H    5.101762   5.078997   3.206956   3.836140   2.739698
    49  Zn   5.710766   6.664729   4.808963   4.392916   5.440877
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097454   0.000000
    43  H    1.095008   1.769820   0.000000
    44  C    1.513418   2.149089   2.134397   0.000000
    45  O    2.463788   3.263920   2.598378   1.292081   0.000000
    46  N    2.453178   2.641477   3.320229   1.344828   2.274366
    47  H    3.394237   3.633609   4.167393   2.060353   2.511067
    48  H    2.627174   2.467127   3.634857   2.062448   3.199549
    49  Zn   3.937297   4.789811   3.527965   3.192656   1.978432
                   46         47         48         49
    46  N    0.000000
    47  H    1.014999   0.000000
    48  H    1.014253   1.736778   0.000000
    49  Zn   4.231952   4.318885   5.162299   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.581691   -4.425960    1.007235
      2          6           0        3.675365   -3.478351   -0.218391
      3          6           0        2.396776   -2.740103   -0.501416
      4          6           0        2.091713   -1.389408   -0.553919
      5          7           0        1.182680   -3.389720   -0.770827
      6          6           0        0.202952   -2.464275   -0.971190
      7          7           0        0.722318   -1.224066   -0.845275
      8          6           0       -4.270965   -2.275881    2.460273
      9          6           0       -4.897545   -1.057528    1.750576
     10          6           0       -3.938040   -0.352385    0.829903
     11          6           0       -2.586282   -0.525336    0.582793
     12          7           0       -4.319611    0.707569   -0.008918
     13          6           0       -3.239414    1.141631   -0.718550
     14          7           0       -2.157181    0.410208   -0.382898
     15          1           0        3.309649   -3.878440    1.916919
     16          1           0        4.550964   -4.905449    1.177874
     17          1           0        2.846688   -5.227475    0.854845
     18          1           0        4.467449   -2.739976   -0.054072
     19          1           0        3.971509   -4.056833   -1.104933
     20          1           0        2.755310   -0.552807   -0.407774
     21          1           0        1.056265   -4.395641   -0.806513
     22          1           0       -0.822881   -2.707923   -1.198386
     23          1           0       -3.935091   -3.030819    1.738717
     24          1           0       -3.420618   -1.982973    3.088461
     25          1           0       -5.013551   -2.747404    3.111225
     26          1           0       -5.264098   -0.346224    2.504696
     27          1           0       -5.777271   -1.381762    1.176142
     28          1           0       -1.911811   -1.229550    1.040577
     29          1           0       -5.257455    1.089349   -0.076752
     30          1           0       -3.268440    1.948419   -1.433369
     31          8           0       -0.328803    0.977084   -3.107601
     32          1           0        0.084626    1.797981   -3.438290
     33          1           0       -0.604566    0.393533   -3.840111
     34          6           0        3.605058    2.258770    3.061531
     35          1           0        3.377459    3.100778    3.726694
     36          1           0        3.100372    1.368246    3.457605
     37          1           0        4.685149    2.081455    3.109868
     38          6           0        3.173792    2.556499    1.611610
     39          1           0        3.448483    1.716750    0.957286
     40          1           0        3.714872    3.437529    1.241289
     41          6           0        1.633235    2.807153    1.516935
     42          1           0        1.368052    3.639141    2.181675
     43          1           0        1.094335    1.919602    1.864616
     44          6           0        1.193370    3.121088    0.103288
     45          8           0        0.683201    2.230914   -0.682073
     46          7           0        1.381238    4.370871   -0.356394
     47          1           0        1.136262    4.619768   -1.309421
     48          1           0        1.780032    5.094124    0.232313
     49         30           0       -0.256774    0.537770   -1.086923
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1991642      0.1640013      0.1201161
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.3260733682 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12366 LenP2D=   47399.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997    0.000125   -0.002005   -0.001156 Ang=   0.27 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09092877     A.U. after   10 cycles
            NFock= 10  Conv=0.83D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12366 LenP2D=   47399.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000040075    0.000170922    0.000133221
      3        6          -0.000070239   -0.000213527    0.000006868
      4        6          -0.000006525    0.000228942    0.000058453
      5        7           0.000182381    0.000082938    0.000010219
      6        6           0.000211626    0.000112516   -0.000030923
      7        7          -0.000646955   -0.000554794   -0.000190391
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000001002   -0.000024073    0.000006880
     10        6           0.000257171    0.000057571   -0.000243901
     11        6          -0.000118261   -0.000347428    0.000298703
     12        7          -0.000190507   -0.000051764    0.000054773
     13        6           0.000043359   -0.000292323    0.000021319
     14        7          -0.000244589    0.000557463   -0.000264960
     15        1          -0.000005447   -0.000000306   -0.000000363
     16        1          -0.000020675    0.000010466    0.000003010
     17        1          -0.000022242    0.000007699    0.000019798
     18        1          -0.000011688   -0.000028337    0.000088110
     19        1           0.000003458   -0.000067123   -0.000061104
     20        1           0.000009504   -0.000074819   -0.000021017
     21        1          -0.000009511    0.000066039    0.000040761
     22        1           0.000017909   -0.000010203    0.000002781
     23        1          -0.000032515    0.000049728    0.000025463
     24        1           0.000023974   -0.000010048    0.000055214
     25        1          -0.000020726    0.000019196    0.000089221
     26        1           0.000099063   -0.000091189   -0.000007618
     27        1           0.000008737    0.000048173    0.000034129
     28        1          -0.000042784    0.000082553   -0.000035660
     29        1           0.000065037   -0.000012887   -0.000008630
     30        1           0.000025012    0.000090398   -0.000102495
     31        8          -0.000479256   -0.000201607    0.000030011
     32        1           0.000042969    0.000116375   -0.000151351
     33        1           0.000222728   -0.000026299   -0.000207921
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000036138   -0.000072444    0.000035132
     36        1           0.000013224    0.000049944    0.000063295
     37        1           0.000008838   -0.000000542    0.000012378
     38        6           0.000074422    0.000013859   -0.000010398
     39        1           0.000007086    0.000001964   -0.000008987
     40        1          -0.000048850   -0.000050116   -0.000063714
     41        6          -0.000134386   -0.000047537    0.000078505
     42        1           0.000018424    0.000042938   -0.000016250
     43        1          -0.000021385    0.000044195   -0.000013701
     44        6           0.000163576    0.000406125   -0.000112939
     45        8          -0.000242988   -0.000270835    0.000043964
     46        7          -0.000019348   -0.000285220    0.000003177
     47        1          -0.000017713    0.000041878   -0.000028384
     48        1          -0.000039842    0.000015311   -0.000012493
     49       30           0.000977150    0.000299419    0.000574691
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000977150 RMS     0.000171188

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000521109 RMS     0.000086155
 Search for a local minimum.
 Step number  30 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   28   29   30
 DE= -6.81D-05 DEPred=-4.04D-05 R= 1.69D+00
 TightC=F SS=  1.41D+00  RLast= 2.05D-01 DXNew= 2.1213D+00 6.1540D-01
 Trust test= 1.69D+00 RLast= 2.05D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00066   0.00092   0.00147   0.00228   0.00234
     Eigenvalues ---    0.00238   0.00262   0.00544   0.00623   0.00704
     Eigenvalues ---    0.00992   0.01511   0.01542   0.01676   0.01902
     Eigenvalues ---    0.01905   0.01936   0.02067   0.02103   0.02241
     Eigenvalues ---    0.02315   0.02381   0.02410   0.02613   0.03190
     Eigenvalues ---    0.03479   0.03609   0.03695   0.03761   0.04007
     Eigenvalues ---    0.04068   0.04173   0.04444   0.04662   0.04822
     Eigenvalues ---    0.04897   0.05278   0.05340   0.05351   0.05360
     Eigenvalues ---    0.05409   0.05459   0.05494   0.05550   0.05602
     Eigenvalues ---    0.06234   0.07044   0.08065   0.09165   0.09545
     Eigenvalues ---    0.09571   0.11028   0.11947   0.12201   0.12659
     Eigenvalues ---    0.12915   0.12940   0.13244   0.14087   0.14838
     Eigenvalues ---    0.15729   0.15882   0.15967   0.15989   0.15997
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16002   0.16004
     Eigenvalues ---    0.16010   0.16021   0.16029   0.16048   0.16067
     Eigenvalues ---    0.16110   0.16171   0.16225   0.16530   0.17348
     Eigenvalues ---    0.20432   0.21971   0.22297   0.22609   0.22991
     Eigenvalues ---    0.23104   0.23400   0.24076   0.24277   0.25104
     Eigenvalues ---    0.25324   0.25741   0.27229   0.27594   0.27797
     Eigenvalues ---    0.28520   0.30297   0.30995   0.32374   0.33446
     Eigenvalues ---    0.33610   0.33786   0.33873   0.33893   0.33924
     Eigenvalues ---    0.33965   0.33986   0.34005   0.34047   0.34136
     Eigenvalues ---    0.34160   0.34170   0.34184   0.34191   0.34236
     Eigenvalues ---    0.34839   0.36134   0.36316   0.36380   0.36450
     Eigenvalues ---    0.39689   0.40203   0.42508   0.43057   0.44891
     Eigenvalues ---    0.44980   0.45127   0.45171   0.45455   0.45870
     Eigenvalues ---    0.50430   0.50971   0.51364   0.51815   0.53306
     Eigenvalues ---    0.53649   0.56467   0.699931000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    30   29   28   27   26
 RFO step:  Lambda=-8.38157603D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.14357   -0.45992   -0.67500   -0.07504    0.06640
 Iteration  1 RMS(Cart)=  0.09633220 RMS(Int)=  0.00316464
 Iteration  2 RMS(Cart)=  0.00498407 RMS(Int)=  0.00017362
 Iteration  3 RMS(Cart)=  0.00000952 RMS(Int)=  0.00017360
 New curvilinear step failed, DQL= 7.28D-05 SP=-1.68D-05.
 ITry= 1 IFail=1 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09444879 RMS(Int)=  0.00308323
 Iteration  2 RMS(Cart)=  0.00481652 RMS(Int)=  0.00016914
 Iteration  3 RMS(Cart)=  0.00000957 RMS(Int)=  0.00016913
 New curvilinear step failed, DQL= 6.72D-05 SP=-2.38D-05.
 ITry= 2 IFail=1 DXMaxC= 3.78D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09257522 RMS(Int)=  0.00300420
 Iteration  2 RMS(Cart)=  0.00465554 RMS(Int)=  0.00016483
 Iteration  3 RMS(Cart)=  0.00000965 RMS(Int)=  0.00016481
 New curvilinear step failed, DQL= 6.17D-05 SP=-2.32D-05.
 ITry= 3 IFail=1 DXMaxC= 3.68D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09071322 RMS(Int)=  0.00292758
 Iteration  2 RMS(Cart)=  0.00450071 RMS(Int)=  0.00016069
 Iteration  3 RMS(Cart)=  0.00000978 RMS(Int)=  0.00016067
 Iteration  4 RMS(Cart)=  0.00001342 RMS(Int)=  0.00016070
 New curvilinear step failed, DQL= 6.73D-09 SP=-2.14D-01.
 ITry= 4 IFail=1 DXMaxC= 3.59D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08886379 RMS(Int)=  0.00285333
 Iteration  2 RMS(Cart)=  0.00435193 RMS(Int)=  0.00015670
 Iteration  3 RMS(Cart)=  0.00000995 RMS(Int)=  0.00015668
 Iteration  4 RMS(Cart)=  0.00001226 RMS(Int)=  0.00015671
 New curvilinear step failed, DQL= 6.16D-09 SP=-2.28D-01.
 ITry= 5 IFail=1 DXMaxC= 3.49D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08702810 RMS(Int)=  0.00278145
 Iteration  2 RMS(Cart)=  0.00420909 RMS(Int)=  0.00015287
 Iteration  3 RMS(Cart)=  0.00001012 RMS(Int)=  0.00015285
 Iteration  4 RMS(Cart)=  0.00001115 RMS(Int)=  0.00015288
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015288
 ITry= 6 IFail=0 DXMaxC= 3.40D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67617  -0.00005   0.00001   0.00000   0.00000  -7.67617
    Y1        6.25070   0.00004   0.00000   0.00000   0.00000   6.25070
    Z1        3.45364   0.00017   0.00000   0.00000   0.00000   3.45364
    X8        7.77059   0.00003  -0.00001   0.00000   0.00000   7.77059
    Y8        4.32173  -0.00013   0.00000   0.00000   0.00000   4.32173
    Z8        4.84352  -0.00001   0.00000   0.00000   0.00000   4.84352
   X34       -5.43852   0.00005   0.00000   0.00000   0.00000  -5.43852
   Y34       -6.71216  -0.00003   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00004   0.00000   0.00000   0.00000   4.72043
    R1        2.93297  -0.00014   0.00000  -0.00072  -0.00042   2.93255
    R2        2.07122   0.00000  -0.00003   0.00005  -0.00018   2.07104
    R3        2.06881   0.00002  -0.00004   0.00006   0.00021   2.06902
    R4        2.07515  -0.00001   0.00019   0.00005   0.00020   2.07536
    R5        2.84082   0.00006  -0.00036   0.00033  -0.00043   2.84039
    R6        2.06974   0.00003  -0.00012   0.00021  -0.00002   2.06972
    R7        2.07724   0.00000   0.00018  -0.00003   0.00016   2.07740
    R8        2.61862   0.00001  -0.00031   0.00011  -0.00035   2.61827
    R9        2.65142   0.00021   0.00018   0.00056   0.00041   2.65184
   R10        2.66409  -0.00002  -0.00014  -0.00008  -0.00028   2.66381
   R11        2.03672   0.00006   0.00011   0.00015   0.00018   2.03690
   R12        2.57479  -0.00003  -0.00019  -0.00024  -0.00042   2.57436
   R13        1.91705   0.00007   0.00001   0.00013   0.00008   1.91713
   R14        2.55198   0.00015   0.00025   0.00026   0.00035   2.55233
   R15        2.03820   0.00001   0.00008   0.00002   0.00009   2.03829
   R16        3.83623  -0.00004  -0.00076  -0.00148  -0.00172   3.83451
   R17        2.91573   0.00025  -0.00200   0.00214  -0.00072   2.91501
   R18        2.07301   0.00004   0.00060   0.00038   0.00066   2.07367
   R19        2.07311   0.00002   0.00063   0.00021   0.00066   2.07377
   R20        2.06794   0.00005  -0.00036   0.00038  -0.00007   2.06787
   R21        2.84435   0.00023  -0.00220   0.00163  -0.00148   2.84287
   R22        2.07785   0.00011   0.00066   0.00054   0.00093   2.07878
   R23        2.07786   0.00001   0.00084   0.00018   0.00093   2.07879
   R24        2.61727   0.00020  -0.00122   0.00054  -0.00128   2.61599
   R25        2.65419   0.00003   0.00068   0.00037   0.00099   2.65517
   R26        2.66708   0.00009  -0.00001   0.00029  -0.00007   2.66700
   R27        2.03564   0.00005   0.00028   0.00020   0.00038   2.03602
   R28        2.57642   0.00002   0.00012   0.00027   0.00045   2.57687
   R29        1.91778   0.00007   0.00010   0.00017   0.00019   1.91797
   R30        2.54859   0.00010   0.00038   0.00019   0.00049   2.54908
   R31        2.03768   0.00003   0.00015   0.00031   0.00031   2.03799
   R32        3.83734  -0.00014  -0.00030  -0.00203  -0.00150   3.83584
   R33        1.84590  -0.00003   0.00025   0.00015   0.00032   1.84622
   R34        1.84493   0.00014   0.00015   0.00041   0.00035   1.84528
   R35        3.91010   0.00033  -0.00255   0.00301  -0.00104   3.90906
   R36        2.07287   0.00009   0.00007   0.00030   0.00030   2.07317
   R37        2.07407   0.00008   0.00013   0.00026   0.00021   2.07428
   R38        2.07041  -0.00001  -0.00005   0.00008  -0.00004   2.07037
   R39        2.91343   0.00007  -0.00030   0.00021  -0.00020   2.91324
   R40        2.07764   0.00000   0.00028  -0.00001   0.00027   2.07792
   R41        2.07536   0.00009  -0.00005   0.00027   0.00009   2.07545
   R42        2.95493  -0.00004  -0.00059  -0.00002  -0.00057   2.95437
   R43        2.07389  -0.00003   0.00052   0.00000   0.00052   2.07441
   R44        2.06926   0.00002  -0.00018   0.00021  -0.00008   2.06918
   R45        2.85994   0.00006   0.00033   0.00053   0.00060   2.86055
   R46        2.44168  -0.00021  -0.00001  -0.00036  -0.00026   2.44142
   R47        2.54136   0.00022   0.00006   0.00030   0.00021   2.54157
   R48        3.73869   0.00015   0.00178   0.00149   0.00246   3.74116
   R49        1.91807   0.00002  -0.00002   0.00007   0.00002   1.91809
   R50        1.91666  -0.00001   0.00005  -0.00007   0.00002   1.91668
    A1        1.94485   0.00000   0.00053  -0.00008   0.00060   1.94545
    A2        1.91459  -0.00001   0.00010  -0.00015  -0.00008   1.91451
    A3        1.95675   0.00004   0.00038   0.00062   0.00072   1.95747
    A4        1.88512   0.00000  -0.00003  -0.00014  -0.00013   1.88500
    A5        1.88984  -0.00001  -0.00003   0.00018   0.00018   1.89002
    A6        1.86978  -0.00002  -0.00103  -0.00047  -0.00140   1.86838
    A7        1.97923   0.00005   0.00007   0.00052  -0.00023   1.97900
    A8        1.91429  -0.00004   0.00047  -0.00054   0.00030   1.91459
    A9        1.90905   0.00002   0.00017   0.00032   0.00057   1.90962
   A10        1.88838   0.00001  -0.00047   0.00010  -0.00027   1.88811
   A11        1.91319  -0.00005  -0.00003  -0.00040  -0.00008   1.91311
   A12        1.85558   0.00001  -0.00023  -0.00005  -0.00032   1.85526
   A13        2.30912   0.00006   0.00045   0.00023   0.00060   2.30972
   A14        2.14688  -0.00008  -0.00045  -0.00037  -0.00077   2.14612
   A15        1.82712   0.00002   0.00005   0.00014   0.00021   1.82733
   A16        1.91345  -0.00002   0.00010  -0.00024  -0.00011   1.91334
   A17        2.23435   0.00006  -0.00005   0.00040   0.00020   2.23455
   A18        2.13537  -0.00004  -0.00005  -0.00016  -0.00009   2.13528
   A19        1.91343  -0.00003  -0.00008  -0.00014  -0.00020   1.91324
   A20        2.18179   0.00000   0.00004  -0.00007   0.00002   2.18181
   A21        2.18796   0.00003   0.00004   0.00021   0.00017   2.18812
   A22        1.91083  -0.00002   0.00001  -0.00001  -0.00002   1.91081
   A23        2.16692   0.00003  -0.00003   0.00019   0.00007   2.16699
   A24        2.20543   0.00000   0.00001  -0.00018  -0.00006   2.20537
   A25        1.85994   0.00005  -0.00008   0.00025   0.00012   1.86006
   A26        2.20790   0.00047   0.00403   0.00318   0.00568   2.21358
   A27        2.21486  -0.00052  -0.00386  -0.00347  -0.00576   2.20910
   A28        1.94465   0.00007  -0.00036   0.00105   0.00017   1.94482
   A29        1.94693  -0.00002  -0.00016  -0.00020  -0.00029   1.94665
   A30        1.91589   0.00007  -0.00062   0.00075  -0.00037   1.91552
   A31        1.89976  -0.00002   0.00051   0.00001   0.00066   1.90042
   A32        1.87812  -0.00005  -0.00019  -0.00039  -0.00037   1.87775
   A33        1.87592  -0.00007   0.00089  -0.00132   0.00021   1.87613
   A34        1.97404   0.00013  -0.00253   0.00095  -0.00242   1.97162
   A35        1.90787   0.00000   0.00077   0.00015   0.00098   1.90886
   A36        1.90960  -0.00006   0.00057  -0.00046   0.00043   1.91003
   A37        1.90600  -0.00007  -0.00005  -0.00014  -0.00002   1.90598
   A38        1.90564   0.00000   0.00026   0.00046   0.00059   1.90623
   A39        1.85703   0.00000   0.00120  -0.00108   0.00062   1.85765
   A40        2.30880  -0.00003  -0.00170  -0.00051  -0.00244   2.30635
   A41        2.14799   0.00009   0.00102   0.00112   0.00208   2.15006
   A42        1.82640  -0.00006   0.00068  -0.00060   0.00036   1.82677
   A43        1.91351  -0.00001  -0.00023   0.00029   0.00006   1.91357
   A44        2.23560   0.00003  -0.00071   0.00010  -0.00073   2.23488
   A45        2.13383  -0.00002   0.00087  -0.00031   0.00064   2.13447
   A46        1.91333   0.00009  -0.00055   0.00057  -0.00031   1.91302
   A47        2.18325  -0.00005   0.00078  -0.00030   0.00065   2.18390
   A48        2.18660  -0.00004  -0.00023  -0.00027  -0.00034   2.18626
   A49        1.91089  -0.00003  -0.00019  -0.00031  -0.00049   1.91040
   A50        2.16751   0.00000   0.00032   0.00006   0.00042   2.16793
   A51        2.20479   0.00003  -0.00013   0.00025   0.00007   2.20486
   A52        1.86065   0.00001   0.00029   0.00006   0.00038   1.86103
   A53        2.16929   0.00012  -0.00010  -0.00104  -0.00152   2.16778
   A54        2.25317  -0.00013  -0.00021   0.00104   0.00112   2.25429
   A55        1.94750  -0.00021   0.00044  -0.00076   0.00005   1.94756
   A56        2.08784   0.00015  -0.00544  -0.00035  -0.00562   2.08221
   A57        2.23401   0.00008   0.00455   0.00303   0.00606   2.24007
   A58        1.88450  -0.00001  -0.00008  -0.00014  -0.00017   1.88433
   A59        1.87762   0.00000   0.00032  -0.00004   0.00026   1.87788
   A60        1.94336  -0.00002   0.00057  -0.00014   0.00045   1.94382
   A61        1.88187  -0.00002   0.00005  -0.00005   0.00008   1.88195
   A62        1.94706   0.00004  -0.00050   0.00023  -0.00036   1.94670
   A63        1.92678   0.00001  -0.00034   0.00014  -0.00025   1.92653
   A64        1.92018   0.00003  -0.00011   0.00060   0.00011   1.92029
   A65        1.91158   0.00002  -0.00022  -0.00011  -0.00024   1.91134
   A66        1.94281  -0.00006   0.00031  -0.00037   0.00020   1.94300
   A67        1.86394  -0.00002  -0.00152  -0.00009  -0.00156   1.86238
   A68        1.90980   0.00001   0.00064  -0.00026   0.00050   1.91030
   A69        1.91387   0.00003   0.00083   0.00023   0.00093   1.91480
   A70        1.89960  -0.00001   0.00066   0.00012   0.00078   1.90038
   A71        1.91316  -0.00002  -0.00008  -0.00020  -0.00020   1.91296
   A72        1.95643   0.00006   0.00184   0.00009   0.00181   1.95824
   A73        1.87888   0.00001  -0.00001   0.00001  -0.00001   1.87887
   A74        1.91590  -0.00003  -0.00090  -0.00012  -0.00091   1.91499
   A75        1.89830  -0.00002  -0.00159   0.00009  -0.00155   1.89675
   A76        2.14076  -0.00004  -0.00025  -0.00013  -0.00065   2.14012
   A77        2.06174  -0.00008   0.00049  -0.00012   0.00061   2.06235
   A78        2.08019   0.00012  -0.00021   0.00027   0.00007   2.08026
   A79        2.11194  -0.00005  -0.00049  -0.00040  -0.00069   2.11125
   A80        2.11673   0.00002   0.00039   0.00011   0.00044   2.11718
   A81        2.05447   0.00003   0.00014   0.00027   0.00027   2.05474
   A82        1.93433   0.00008  -0.00071   0.00052  -0.00107   1.93326
   A83        1.89368  -0.00001   0.00874   0.00234   0.01029   1.90397
   A84        2.08200  -0.00025   0.00101  -0.00351  -0.00077   2.08123
   A85        1.89583   0.00005   0.00125   0.00104   0.00189   1.89772
   A86        2.01247   0.00020  -0.00127   0.00194   0.00004   2.01252
   A87        1.60548  -0.00008  -0.00879  -0.00211  -0.00992   1.59556
   A88        2.78761  -0.00003  -0.00796   0.00765  -0.00383   2.78378
   A89        3.48394   0.00018   0.01715   0.00712   0.02133   3.50527
    D1       -1.02249  -0.00002   0.00197   0.00190   0.00286  -1.01964
    D2        1.09066   0.00000   0.00175   0.00199   0.00257   1.09323
    D3        3.11941   0.00000   0.00184   0.00181   0.00270   3.12211
    D4       -3.10919  -0.00001   0.00161   0.00222   0.00268  -3.10651
    D5       -0.99604   0.00001   0.00139   0.00231   0.00240  -0.99364
    D6        1.03271   0.00001   0.00148   0.00213   0.00252   1.03524
    D7        1.09893   0.00000   0.00258   0.00251   0.00403   1.10296
    D8       -3.07111   0.00001   0.00236   0.00261   0.00375  -3.06735
    D9       -1.04235   0.00002   0.00245   0.00242   0.00387  -1.03848
   D10        2.10302   0.00006   0.03243   0.01453   0.03953   2.14255
   D11       -1.02481   0.00006   0.02706   0.01397   0.03399  -0.99082
   D12       -0.02465   0.00007   0.03212   0.01479   0.03949   0.01484
   D13        3.13071   0.00007   0.02676   0.01424   0.03395  -3.11853
   D14       -2.04118   0.00008   0.03267   0.01501   0.04005  -2.00113
   D15        1.11418   0.00008   0.02730   0.01445   0.03451   1.14869
   D16       -3.12708  -0.00003  -0.00480  -0.00036  -0.00474  -3.13182
   D17        0.01877   0.00000  -0.00413  -0.00089  -0.00456   0.01421
   D18        0.00258  -0.00002  -0.00015   0.00012   0.00006   0.00264
   D19       -3.13475   0.00001   0.00052  -0.00041   0.00024  -3.13452
   D20        3.12917   0.00001   0.00404   0.00011   0.00392   3.13309
   D21       -0.00843   0.00002   0.00497   0.00187   0.00582  -0.00261
   D22       -0.00190   0.00001  -0.00007  -0.00031  -0.00032  -0.00222
   D23       -3.13950   0.00002   0.00086   0.00144   0.00158  -3.13792
   D24       -0.00235   0.00003   0.00032   0.00011   0.00022  -0.00214
   D25       -3.11232   0.00002  -0.00127   0.00171  -0.00078  -3.11309
   D26        3.13527   0.00000  -0.00031   0.00061   0.00005   3.13532
   D27        0.02531  -0.00001  -0.00190   0.00221  -0.00094   0.02437
   D28        0.00050   0.00001   0.00027   0.00040   0.00047   0.00097
   D29        3.13814   0.00001  -0.00158   0.00188  -0.00054   3.13760
   D30        3.13808   0.00000  -0.00066  -0.00136  -0.00143   3.13664
   D31       -0.00746   0.00000  -0.00251   0.00011  -0.00245  -0.00991
   D32        0.00111  -0.00002  -0.00036  -0.00031  -0.00042   0.00070
   D33        3.11091   0.00001   0.00152  -0.00176   0.00084   3.11175
   D34       -3.13643  -0.00002   0.00154  -0.00183   0.00063  -3.13580
   D35       -0.02663   0.00001   0.00342  -0.00328   0.00188  -0.02474
   D36       -2.53796   0.00002  -0.01455  -0.00345  -0.01600  -2.55396
   D37        1.66511  -0.00007  -0.02104  -0.00649  -0.02414   1.64098
   D38       -0.13737   0.00015  -0.01635  -0.00374  -0.01817  -0.15553
   D39        0.64155  -0.00001  -0.01662  -0.00164  -0.01735   0.62420
   D40       -1.43857  -0.00010  -0.02311  -0.00468  -0.02548  -1.46405
   D41        3.04214   0.00012  -0.01842  -0.00193  -0.01951   3.02263
   D42       -1.06024  -0.00001  -0.00176   0.00138  -0.00114  -1.06138
   D43        3.09533   0.00000  -0.00054   0.00081  -0.00018   3.09515
   D44        1.06815   0.00003  -0.00273   0.00228  -0.00172   1.06643
   D45        1.06687   0.00001  -0.00149   0.00200  -0.00038   1.06649
   D46       -1.06075   0.00001  -0.00027   0.00143   0.00058  -1.06016
   D47       -3.08793   0.00005  -0.00246   0.00290  -0.00096  -3.08889
   D48       -3.13893  -0.00004  -0.00089   0.00072  -0.00054  -3.13947
   D49        1.01664  -0.00003   0.00033   0.00015   0.00042   1.01706
   D50       -1.01054   0.00000  -0.00186   0.00162  -0.00112  -1.01166
   D51       -0.10261   0.00002   0.05074   0.00972   0.05557  -0.04705
   D52        3.03999   0.00007   0.05256   0.01104   0.05803   3.09802
   D53        2.02605   0.00005   0.04998   0.01045   0.05517   2.08122
   D54       -1.11454   0.00010   0.05180   0.01177   0.05764  -1.05690
   D55       -2.23322   0.00001   0.05153   0.00934   0.05623  -2.17699
   D56        0.90938   0.00006   0.05335   0.01066   0.05870   0.96807
   D57       -3.13923  -0.00001   0.00243  -0.00018   0.00230  -3.13693
   D58       -0.02126   0.00006  -0.00088   0.00384   0.00104  -0.02023
   D59        0.00149  -0.00005   0.00085  -0.00132   0.00017   0.00166
   D60        3.11946   0.00001  -0.00245   0.00270  -0.00109   3.11836
   D61        3.13966  -0.00003  -0.00123  -0.00119  -0.00179   3.13787
   D62       -0.00431  -0.00002  -0.00061  -0.00094  -0.00107  -0.00538
   D63       -0.00116   0.00001   0.00016  -0.00018   0.00010  -0.00107
   D64        3.13806   0.00001   0.00078   0.00007   0.00082   3.13887
   D65       -0.00130   0.00007  -0.00157   0.00236  -0.00037  -0.00167
   D66       -3.13096  -0.00002   0.00200  -0.00241   0.00082  -3.13014
   D67       -3.12090   0.00001   0.00153  -0.00139   0.00083  -3.12008
   D68        0.03263  -0.00008   0.00510  -0.00617   0.00202   0.03464
   D69        0.00039   0.00003  -0.00117   0.00169  -0.00034   0.00005
   D70       -3.14073  -0.00004   0.00151  -0.00179   0.00059  -3.14014
   D71       -3.13882   0.00003  -0.00178   0.00144  -0.00106  -3.13988
   D72        0.00324  -0.00004   0.00089  -0.00205  -0.00013   0.00311
   D73        0.00054  -0.00006   0.00165  -0.00245   0.00043   0.00097
   D74        3.12943   0.00004  -0.00215   0.00261  -0.00087   3.12856
   D75       -3.14153   0.00002  -0.00110   0.00113  -0.00053   3.14113
   D76       -0.01265   0.00012  -0.00489   0.00619  -0.00182  -0.01447
   D77        0.40264   0.00013   0.01570   0.01322   0.02209   0.42473
   D78        2.48146   0.00019   0.02676   0.01705   0.03526   2.51672
   D79       -2.02976   0.00021   0.01640   0.01597   0.02451  -2.00525
   D80       -2.72421   0.00001   0.02010   0.00734   0.02357  -2.70064
   D81       -0.64539   0.00007   0.03116   0.01117   0.03674  -0.60865
   D82        1.12658   0.00009   0.02080   0.01009   0.02599   1.15256
   D83       -2.08949   0.00013   0.04792  -0.00189   0.04689  -2.04261
   D84        2.08954   0.00002   0.04292  -0.00451   0.04093   2.13047
   D85        0.03732  -0.00018   0.04759  -0.00598   0.04442   0.08174
   D86        0.85825   0.00026   0.04464   0.01132   0.05022   0.90846
   D87       -1.24591   0.00015   0.03964   0.00871   0.04426  -1.20165
   D88        2.98506  -0.00005   0.04432   0.00723   0.04775   3.03281
   D89        3.10163   0.00000  -0.00340   0.00218  -0.00232   3.09931
   D90        1.05790   0.00000  -0.00135   0.00199  -0.00035   1.05755
   D91       -1.06148  -0.00001  -0.00246   0.00202  -0.00148  -1.06296
   D92       -1.07484   0.00000  -0.00345   0.00206  -0.00247  -1.07730
   D93       -3.11857   0.00000  -0.00141   0.00187  -0.00050  -3.11906
   D94        1.04524  -0.00001  -0.00251   0.00190  -0.00163   1.04361
   D95        1.01727   0.00001  -0.00394   0.00223  -0.00277   1.01450
   D96       -1.02646   0.00001  -0.00190   0.00205  -0.00080  -1.02726
   D97        3.13735   0.00000  -0.00300   0.00207  -0.00194   3.13541
   D98        1.00452  -0.00001   0.02159  -0.00580   0.01875   1.02327
   D99       -1.04624  -0.00001   0.02126  -0.00578   0.01843  -1.02781
   D100       3.12719  -0.00001   0.02211  -0.00581   0.01933  -3.13667
   D101       3.13063   0.00000   0.02209  -0.00546   0.01936  -3.13320
   D102       1.07987   0.00000   0.02176  -0.00543   0.01903   1.09891
   D103      -1.02989  -0.00001   0.02261  -0.00547   0.01993  -1.00995
   D104      -1.11352  -0.00001   0.02110  -0.00558   0.01830  -1.09522
   D105       3.11891  -0.00001   0.02077  -0.00555   0.01797   3.13688
   D106       1.00915  -0.00001   0.02162  -0.00559   0.01887   1.02802
   D107       1.71538   0.00002   0.05649   0.00986   0.06127   1.77665
   D108      -1.39202   0.00004   0.05529   0.00930   0.05993  -1.33209
   D109      -2.45451   0.00003   0.05793   0.00999   0.06283  -2.39167
   D110       0.72128   0.00005   0.05673   0.00943   0.06150   0.78277
   D111      -0.40295   0.00001   0.05649   0.00999   0.06140  -0.34154
   D112       2.77284   0.00003   0.05528   0.00943   0.06007   2.83290
   D113      -0.84202  -0.00006   0.05029   0.00972   0.05535  -0.78667
   D114       1.37521   0.00001   0.04405   0.00993   0.04865   1.42386
   D115      -2.89634   0.00013   0.04381   0.01236   0.05004  -2.84630
   D116       2.39343  -0.00010   0.06495   0.00428   0.06740   2.46083
   D117      -1.67252  -0.00003   0.05871   0.00449   0.06070  -1.61182
   D118       0.33911   0.00009   0.05847   0.00692   0.06209   0.40120
   D119       3.09916  -0.00004   0.00752  -0.00103   0.00693   3.10609
   D120      -0.03192   0.00002   0.00314   0.00173   0.00393  -0.02799
   D121      -0.00946  -0.00001   0.00636  -0.00156   0.00565  -0.00381
   D122      -3.14054   0.00005   0.00198   0.00120   0.00265  -3.13789
         Item               Value     Threshold  Converged?
 Maximum Force            0.000520     0.000450     NO 
 RMS     Force            0.000086     0.000300     YES
 Maximum Displacement     0.339678     0.001800     NO 
 RMS     Displacement     0.088642     0.001200     NO 
 Predicted change in Energy=-5.089048D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062052    3.307725    1.827587
      2          6           0       -4.088434    2.565857    0.464815
      3          6           0       -2.727454    2.137148   -0.007585
      4          6           0       -2.203862    0.899540   -0.345022
      5          7           0       -1.663934    3.034779   -0.187608
      6          6           0       -0.560033    2.357314   -0.609853
      7          7           0       -0.852047    1.043057   -0.717915
      8          6           0        4.112020    2.286959    2.563082
      9          6           0        4.898782    1.455009    1.529475
     10          6           0        4.009819    0.774370    0.524667
     11          6           0        2.633253    0.719486    0.389002
     12          7           0        4.503384    0.004478   -0.542031
     13          6           0        3.461821   -0.484231   -1.273993
     14          7           0        2.298247   -0.067778   -0.733408
     15          1           0       -3.619277    2.686106    2.614124
     16          1           0       -5.083624    3.559711    2.130332
     17          1           0       -3.499999    4.249793    1.775476
     18          1           0       -4.719898    1.674302    0.541998
     19          1           0       -4.555996    3.210406   -0.293094
     20          1           0       -2.703961   -0.055304   -0.345617
     21          1           0       -1.711809    4.034560   -0.022197
     22          1           0        0.390040    2.820956   -0.823899
     23          1           0        3.535443    3.085704    2.079639
     24          1           0        3.428012    1.659575    3.148566
     25          1           0        4.807109    2.758845    3.264228
     26          1           0        5.500025    0.696918    2.052831
     27          1           0        5.610546    2.106182    1.000825
     28          1           0        1.885193    1.166308    1.022706
     29          1           0        5.485508   -0.160631   -0.737691
     30          1           0        3.573852   -1.107505   -2.146945
     31          8           0        0.371798   -0.491735   -3.417640
     32          1           0        0.047210   -1.296747   -3.866066
     33          1           0        0.510910    0.239948   -4.049144
     34          6           0       -2.877939   -3.551924    2.497945
     35          1           0       -2.410767   -4.375678    3.051796
     36          1           0       -2.596412   -2.611360    2.988810
     37          1           0       -3.963825   -3.665696    2.588677
     38          6           0       -2.458971   -3.563560    1.014397
     39          1           0       -2.972484   -2.756733    0.471786
     40          1           0       -2.776243   -4.507404    0.551018
     41          6           0       -0.912660   -3.393492    0.858941
     42          1           0       -0.409846   -4.207905    1.396451
     43          1           0       -0.598929   -2.449820    1.317204
     44          6           0       -0.480053   -3.395309   -0.591661
     45          8           0       -0.189426   -2.312156   -1.233089
     46          7           0       -0.435569   -4.573181   -1.239350
     47          1           0       -0.181128   -4.620199   -2.220823
     48          1           0       -0.660536   -5.442627   -0.767990
     49         30           0        0.397720   -0.425128   -1.350291
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551841   0.000000
     3  C    2.553284   1.503070   0.000000
     4  C    3.737975   2.642737   1.385527   0.000000
     5  N    3.144278   2.554162   1.403291   2.208063   0.000000
     6  C    4.371331   3.694322   2.260291   2.213010   1.362295
     7  N    4.681072   3.767223   2.284459   1.409627   2.215252
     8  C    8.270330   8.469235   7.308158   7.090300   6.441053
     9  C    9.155215   9.117978   7.809439   7.366806   6.965148
    10  C    8.559824   8.294257   6.894295   6.275496   6.148841
    11  C    7.320903   6.971077   5.559157   4.895804   4.915168
    12  N    9.481204   9.021848   7.557707   6.769571   6.880709
    13  C    8.978162   8.326634   6.839776   5.905740   6.311658
    14  N    7.642390   7.011523   5.535900   4.621204   5.061880
    15  H    1.095947   2.203201   2.823130   3.735206   3.434333
    16  H    1.094879   2.179930   3.485099   4.636477   4.164455
    17  H    1.098231   2.213533   2.870436   4.171412   2.949762
    18  H    2.180268   1.095251   2.118042   2.778039   3.423761
    19  H    2.179619   1.099310   2.139384   3.297777   2.899309
    20  H    4.228143   3.073117   2.218482   1.077881   3.264236
    21  H    3.077927   2.835950   2.152190   3.189777   1.014502
    22  H    5.204657   4.667182   3.294349   3.263355   2.160879
    23  H    7.604917   7.810339   6.669344   6.602872   5.672436
    24  H    7.782188   8.032486   6.933912   6.670893   6.240926
    25  H    9.001512   9.327627   8.237773   8.101691   7.339326
    26  H    9.914654   9.897134   8.602964   8.070974   7.861773
    27  H    9.781942   9.724650   8.398815   8.020739   7.429180
    28  H    6.372066   6.160698   4.824991   4.319978   4.189552
    29  H   10.476929  10.026969   8.559532   7.772037   7.850334
    30  H    9.674616   8.889629   7.403451   6.376295   6.959304
    31  O    7.849034   6.657026   5.305173   4.243896   5.197462
    32  H    8.396719   7.125994   5.863299   4.721097   5.934744
    33  H    8.053521   6.851251   5.515484   4.639565   5.239512
    34  C    6.993303   6.559433   6.218188   5.324695   7.216000
    35  H    7.953623   7.595522   7.202569   6.277668   8.121969
    36  H    6.207424   5.949812   5.616394   4.857464   6.545078
    37  H    7.015519   6.584723   6.476278   5.704861   7.608786
    38  C    7.102514   6.366078   5.797810   4.672512   6.753886
    39  H    6.308962   5.438323   4.923404   3.824433   5.974003
    40  H    8.022417   7.194463   6.668169   5.510495   7.659459
    41  C    7.467480   6.764223   5.884923   4.641859   6.556092
    42  H    8.367149   7.764265   6.899443   5.686582   7.519205
    43  H    6.738177   6.169297   5.227423   4.069031   5.786149
    44  C    7.975847   7.047840   6.000003   4.634445   6.550638
    45  O    7.479842   6.471488   5.266854   3.893791   5.644193
    46  N    9.201422   8.198382   7.197117   5.820426   7.777924
    47  H    9.710982   8.609245   7.552743   6.170705   8.058000
    48  H    9.740430   8.798074   7.893247   6.540936   8.556287
    49  Zn   6.627417   5.689127   4.258500   3.087642   4.192040
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350637   0.000000
     8  C    5.648056   6.078996   0.000000
     9  C    5.932077   6.188093   1.542556   0.000000
    10  C    4.967534   5.025330   2.540375   1.504382   0.000000
    11  C    3.725221   3.671142   3.061102   2.640888   1.384323
    12  N    5.583783   5.458042   3.873579   2.559593   1.405057
    13  C    4.968980   4.609912   4.777593   3.699316   2.262643
    14  N    3.750480   3.340441   4.438626   3.768594   2.285048
    15  H    4.456581   4.632456   7.741762   8.674641   8.137793
    16  H    5.423767   5.687908   9.293386  10.219551   9.645050
    17  H    4.232573   4.848897   7.900371   8.854990   8.369017
    18  H    4.370097   4.116566   9.080908   9.671721   8.775997
    19  H    4.098271   4.312437   9.173057   9.787543   8.942940
    20  H    3.238360   2.185083   7.772021   7.974880   6.820600
    21  H    2.117801   3.189404   6.607174   7.263723   6.607943
    22  H    1.078619   2.171391   5.060624   5.266206   4.371491
    23  H    4.953468   5.590061   1.097338   2.195572   2.825816
    24  H    5.524225   5.800748   1.097392   2.196922   2.829652
    25  H    6.631436   7.129336   1.094271   2.172040   3.475486
    26  H    6.824303   6.938708   2.171439   1.100044   2.135884
    27  H    6.382272   6.771219   2.172305   1.100047   2.136066
    28  H    3.172203   3.246141   2.930422   3.069508   2.217136
    29  H    6.550187   6.450880   4.332698   2.845098   2.155327
    30  H    5.608621   5.124025   5.830640   4.673112   3.296821
    31  O    4.107196   3.337949   7.581520   6.982646   5.511806
    32  H    4.931919   4.024202   8.408303   7.760268   6.266604
    33  H    4.178382   3.687780   7.802549   7.200748   5.783400
    34  C    7.067545   5.963207   9.108036   9.299714   8.369698
    35  H    7.884547   6.782552   9.336827   9.473325   8.610070
    36  H    6.464128   5.489753   8.317322   8.651182   7.821602
    37  H    7.621880   6.541335  10.032648  10.290254   9.356993
    38  C    6.426578   5.177260   8.933360   8.921203   7.804019
    39  H    5.757026   4.511102   8.944414   8.989678   7.824579
    40  H    7.306405   6.010019   9.882304   9.767996   8.599329
    41  C    5.945879   4.708833   7.772967   7.598054   6.458607
    42  H    6.866579   5.677912   7.999472   7.763235   6.716882
    43  H    5.179150   4.050427   6.795758   6.746671   5.680147
    44  C    5.753208   4.455717   7.957871   7.546964   6.228271
    45  O    4.725434   3.458602   7.352905   6.907471   5.500000
    46  N    6.960138   5.655748   9.066453   8.512389   7.174227
    47  H    7.171086   5.897570   9.435343   8.762327   7.362277
    48  H    7.802191   6.488704   9.675734   9.152144   7.882526
    49  Zn   3.034389   2.029134   6.038702   5.664585   4.242820
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208042   0.000000
    13  C    2.213823   1.363620   0.000000
    14  N    1.411318   2.214605   1.348914   0.000000
    15  H    6.921915   9.117569   8.678159   7.335321   0.000000
    16  H    8.405314  10.568440  10.048260   8.709288   1.772442
    17  H    7.211252   9.351346   8.954171   7.652161   1.778391
    18  H    7.416462   9.435696   8.654340   7.342742   2.555155
    19  H    7.639060   9.613132   8.882448   7.610585   3.099072
    20  H    5.442961   7.210269   6.250018   5.017232   4.136810
    21  H    5.480727   7.425659   6.982328   5.780618   3.522350
    22  H    3.304438   4.993155   4.534609   3.463268   5.283258
    23  H    3.044863   4.159810   4.898643   4.403219   7.185776
    24  H    3.021688   4.185245   4.914883   4.396571   7.141686
    25  H    4.141443   4.708119   5.737838   5.501388   8.451740
    26  H    3.314697   2.864625   4.076414   4.312687   9.350593
    27  H    3.340886   2.832555   4.062272   4.324926   9.387688
    28  H    1.077416   3.263920   3.238033   2.185753   5.928034
    29  H    3.190517   1.014944   2.118406   3.188616  10.111166
    30  H    3.263992   2.162472   1.078455   2.169398   9.423395
    31  O    4.590399   5.058198   3.760787   3.331073   7.899970
    32  H    5.372003   5.709630   4.363323   4.048589   8.443880
    33  H    4.942816   5.319317   4.115066   3.779335   8.212264
    34  C    7.284629   8.739186   7.989418   7.026650   6.283001
    35  H    7.648092   8.939063   8.266989   7.420282   7.177803
    36  H    6.723313   8.349644   7.707033   6.654503   5.408308
    37  H    8.221303   9.745006   8.954449   7.949516   6.361191
    38  C    6.683288   7.976700   7.055123   6.156820   6.554675
    39  H    6.596609   8.033724   7.043600   6.038508   5.884934
    40  H    7.523914   8.633933   7.643954   6.863707   7.530850
    41  C    5.450773   6.545415   5.670034   4.889363   6.882439
    42  H    5.878315   6.755865   5.998902   5.386160   7.701335
    43  H    4.620937   5.959357   5.202647   4.274665   6.097724
    44  C    5.252229   6.032882   4.947558   4.337223   7.557473
    45  O    4.448545   5.278903   4.083453   3.387540   7.179663
    46  N    6.330997   6.770117   5.648926   5.294184   8.813768
    47  H    6.576029   6.793426   5.592298   5.392980   9.411678
    48  H    7.082324   7.509200   6.468041   6.135519   9.288118
    49  Zn   3.054978   4.206462   3.065621   2.029839   6.444581
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763521   0.000000
    18  H    2.491961   3.105282   0.000000
    19  H    2.504675   2.544491   1.756092   0.000000
    20  H    4.986126   4.864830   2.800607   3.754684   0.000000
    21  H    4.028399   2.544716   3.864936   2.973552   4.220894
    22  H    6.263724   4.891905   5.412205   4.989659   4.251408
    23  H    8.632240   7.137581   8.515107   8.433077   7.394455
    24  H    8.780391   7.522762   8.554698   8.831449   7.263003
    25  H    9.987677   8.570142   9.967478  10.026274   8.795827
    26  H   10.964270   9.679890  10.377125  10.627537   8.580430
    27  H   10.851442   9.391335  10.349643  10.307866   8.695743
    28  H    7.451149   6.250987   6.642015   6.884663   4.942163
    29  H   11.566030  10.320231  10.447722  10.601573   8.199525
    30  H   10.725199   9.701824   9.151784   9.390183   6.615349
    31  O    8.772448   8.027537   6.804103   6.910267   4.368992
    32  H    9.266468   8.670282   7.140272   7.366822   4.637207
    33  H    8.972489   8.129726   7.106146   6.971733   4.913113
    34  C    7.454900   7.859752   5.876391   7.505656   4.510262
    35  H    8.423993   8.787160   6.945029   8.563817   5.504000
    36  H    6.708601   7.025957   5.372428   6.964469   4.202785
    37  H    7.326018   7.970659   5.768546   7.479041   4.819986
    38  C    7.673012   7.919057   5.724522   7.210663   3.770613
    39  H    6.863319   7.146278   4.763660   6.220876   2.835132
    40  H    8.537949   8.871956   6.480074   7.965214   4.542067
    41  C    8.207339   8.121217   6.346499   7.629715   3.975326
    42  H    9.094979   9.012511   7.342138   8.664667   5.053895
    43  H    7.542422   7.315123   5.881471   7.091515   3.595808
    44  C    8.773506   8.554004   6.705402   7.767749   4.020191
    45  O    8.351324   7.941696   6.290307   7.102761   3.493405
    46  N    9.955054   9.814519   7.782013   8.857627   5.133768
    47  H   10.482268  10.279206   8.237376   9.174638   5.542504
    48  H   10.440597  10.415122   8.297298   9.501321   5.777303
    49  Zn   7.618320   6.842332   5.846227   6.234907   3.281244
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556038   0.000000
    23  H    5.731640   4.288844   0.000000
    24  H    6.489380   5.134058   1.785495   0.000000
    25  H    7.411094   6.018898   1.768395   1.767393   0.000000
    26  H    8.213169   6.236911   3.092992   2.533886   2.489811
    27  H    7.640817   5.576217   2.535618   3.094463   2.488870
    28  H    4.717744   2.895391   2.743085   2.672617   4.012254
    29  H    8.361395   5.904327   4.720042   4.759142   4.999892
    30  H    7.674216   5.226845   5.953863   5.976657   6.763902
    31  O    6.029742   4.207344   7.281951   7.555372   8.653647
    32  H    6.803845   5.131061   8.168541   8.329149   9.483962
    33  H    5.962873   4.132604   7.403250   7.895052   8.848026
    34  C    8.078719   7.894804   9.239294   8.206585   9.973612
    35  H    8.981652   8.640432   9.590346   8.397916  10.151073
    36  H    7.349622   7.277755   8.419192   7.386481   9.150250
    37  H    8.436953   8.525167  10.103442   9.127499  10.893134
    38  C    7.704817   7.228986   9.015567   8.154286   9.890928
    39  H    6.924953   6.640481   8.892265   8.224067   9.936870
    40  H    8.627093   8.100654   9.991464   9.125331  10.847446
    41  C    7.522698   6.568739   7.953345   7.043955   8.737986
    42  H    8.464389   7.414489   8.320384   7.226782   8.901731
    43  H    6.714140   5.774379   6.950998   6.037985   7.755407
    44  C    7.552778   6.281158   8.078588   7.403656   8.983071
    45  O    6.638126   5.181897   7.347497   6.932489   8.420586
    46  N    8.786550   7.451677   9.243547   8.545660  10.076035
    47  H    9.059900   7.592655   9.575376   9.016196  10.460333
    48  H    9.564436   8.330284   9.922079   9.082780  10.649791
    49  Zn   5.109085   3.288496   5.825433   5.811056   7.132613
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762089   0.000000
    28  H    3.787941   3.842147   0.000000
    29  H    2.919352   2.859460   4.221615   0.000000
    30  H    4.960262   4.938052   4.250703   2.556754   0.000000
    31  O    7.591948   7.329153   4.975555   5.782888   3.499570
    32  H    8.291033   8.137398   5.774505   6.375936   3.927899
    33  H    7.895200   7.415611   5.335771   5.989391   3.849104
    34  C    9.404310  10.310669   6.864799   9.587358   8.317198
    35  H    9.450386  10.514868   7.299732   9.719979   8.574586
    36  H    8.796196   9.672717   6.182324   9.230944   8.167602
    37  H   10.434749  11.291786   7.746712  10.613204   9.262129
    38  C    9.087113   9.862213   6.422109   8.818417   7.240251
    39  H    9.284978   9.879080   6.268237   8.929738   7.241010
    40  H    9.891260  10.690185   7.358158   9.423998   7.691686
    41  C    7.699309   8.533390   5.352250   7.344193   5.864288
    42  H    7.708093   8.733231   5.855686   7.462586   6.167494
    43  H    6.902199   7.708101   4.397042   6.817870   5.586971
    44  C    7.713689   8.360491   5.385993   6.787664   4.907862
    45  O    7.226455   7.625729   4.635986   6.089282   4.055685
    46  N    8.593234   9.283737   6.591250   7.401447   5.376812
    47  H    8.877575   9.442812   6.947937   7.361942   5.142408
    48  H    9.143498   9.971945   7.305159   8.103966   6.214889
    49  Zn   6.234881   6.253705   3.221235   5.131357   3.344864
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976978   0.000000
    33  H    0.976478   1.615540   0.000000
    34  C    7.410782   7.358189   8.290172   0.000000
    35  H    8.042467   7.961047   8.958992   1.097074   0.000000
    36  H    7.371953   7.463664   8.204768   1.097663   1.775176
    37  H    8.059001   7.960152   8.907187   1.095594   1.769334
    38  C    6.090345   5.936185   6.994734   1.541618   2.193822
    39  H    5.607323   5.483345   6.446157   2.178666   3.097250
    40  H    6.464209   6.147425   7.382697   2.171130   2.530773
    41  C    5.325333   5.257697   6.270385   2.563934   2.831542
    42  H    6.131587   6.031403   7.091240   2.781201   2.602306
    43  H    5.214897   5.349145   6.104448   2.793325   3.162356
    44  C    4.140356   3.924754   5.113834   3.914083   4.238343
    45  O    2.898477   2.831893   3.864437   4.762955   5.249068
    46  N    4.696274   4.227024   5.653051   4.579902   4.728038
    47  H    4.333856   3.715413   5.238579   5.539022   5.729885
    48  H    5.709438   5.223724   6.665577   4.376981   4.335026
    49  Zn   2.068585   2.685461   2.781896   5.942702   6.547733
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772441   0.000000
    38  C    2.196334   2.180224   0.000000
    39  H    2.549112   2.508026   1.099587   0.000000
    40  H    3.093566   2.504171   1.098281   1.763416   0.000000
    41  C    2.825437   3.517910   1.563383   2.190486   2.192843
    42  H    3.140961   3.787632   2.181755   3.086749   2.530670
    43  H    2.609656   3.797041   2.189032   2.538245   3.092149
    44  C    4.232413   4.724862   2.554181   2.784046   2.795525
    45  O    4.869039   5.539319   3.430457   3.293883   3.833246
    46  N    5.137638   5.284497   3.192626   3.558569   2.947626
    47  H    6.083528   6.192831   4.095326   4.302827   3.798743
    48  H    5.086967   5.033528   3.153119   3.754487   2.662826
    49  Zn   5.707209   6.711171   4.858208   4.484933   5.509446
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097728   0.000000
    43  H    1.094965   1.769999   0.000000
    44  C    1.513736   2.148913   2.133505   0.000000
    45  O    2.463523   3.249143   2.586627   1.291942   0.000000
    46  N    2.453998   2.661115   3.327359   1.344940   2.274392
    47  H    3.394833   3.647871   4.171659   2.060068   2.510527
    48  H    2.628578   2.504433   3.648112   2.062808   3.199704
    49  Zn   3.925428   4.744065   3.494025   3.188727   1.979736
                   46         47         48         49
    46  N    0.000000
    47  H    1.015007   0.000000
    48  H    1.014261   1.736935   0.000000
    49  Zn   4.232378   4.323368   5.160841   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.568421   -4.458594    0.964805
      2          6           0        3.666583   -3.478919   -0.234700
      3          6           0        2.387701   -2.737001   -0.505324
      4          6           0        2.087229   -1.385702   -0.563546
      5          7           0        1.168725   -3.384072   -0.759533
      6          6           0        0.190712   -2.456381   -0.956331
      7          7           0        0.715955   -1.217202   -0.843301
      8          6           0       -4.229527   -2.205742    2.550692
      9          6           0       -4.896940   -1.063414    1.757518
     10          6           0       -3.946371   -0.362355    0.825801
     11          6           0       -2.591639   -0.520557    0.589106
     12          7           0       -4.339121    0.675931   -0.035533
     13          6           0       -3.261300    1.111680   -0.748193
     14          7           0       -2.170621    0.402281   -0.392185
     15          1           0        3.286899   -3.937001    1.886643
     16          1           0        4.538834   -4.937910    1.130079
     17          1           0        2.839510   -5.260385    0.786112
     18          1           0        4.455450   -2.742807   -0.046543
     19          1           0        3.969552   -4.032561   -1.134797
     20          1           0        2.755177   -0.550499   -0.428973
     21          1           0        1.038165   -4.389779   -0.786396
     22          1           0       -0.838037   -2.697522   -1.172998
     23          1           0       -3.835006   -2.981065    1.881828
     24          1           0       -3.413720   -1.833718    3.183406
     25          1           0       -4.965651   -2.679061    3.207594
     26          1           0       -5.321298   -0.330921    2.459993
     27          1           0       -5.741676   -1.464787    1.178359
     28          1           0       -1.909942   -1.205794    1.065094
     29          1           0       -5.281798    1.043506   -0.115275
     30          1           0       -3.297494    1.904396   -1.478506
     31          8           0       -0.329961    1.006942   -3.101872
     32          1           0        0.116450    1.816031   -3.419014
     33          1           0       -0.632528    0.449160   -3.844060
     34          6           0        3.711014    2.234198    2.987795
     35          1           0        3.431888    3.000891    3.721172
     36          1           0        3.283753    1.278495    3.317864
     37          1           0        4.802236    2.138491    3.007762
     38          6           0        3.230813    2.609872    1.571864
     39          1           0        3.559102    1.849294    0.848787
     40          1           0        3.695084    3.557152    1.266358
     41          6           0        1.674149    2.743553    1.516232
     42          1           0        1.357525    3.510606    2.234832
     43          1           0        1.213141    1.796833    1.816467
     44          6           0        1.180321    3.105621    0.131878
     45          8           0        0.663367    2.236778   -0.672475
     46          7           0        1.324117    4.377555   -0.280882
     47          1           0        1.036039    4.660108   -1.212234
     48          1           0        1.728824    5.084978    0.322849
     49         30           0       -0.268604    0.540171   -1.087573
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1998545      0.1635041      0.1198821
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.3948254744 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12362 LenP2D=   47377.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993   -0.000754   -0.003518    0.000421 Ang=  -0.42 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09098721     A.U. after   11 cycles
            NFock= 11  Conv=0.50D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12362 LenP2D=   47377.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000090651    0.000149220    0.000281494
      3        6           0.000041534    0.000086256   -0.000179567
      4        6           0.000012241    0.000022175    0.000073413
      5        7           0.000060082   -0.000002016    0.000055325
      6        6           0.000186335    0.000018603   -0.000154313
      7        7          -0.000339444   -0.000235374   -0.000141948
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000451319   -0.000029955   -0.000028521
     10        6           0.000636432   -0.000468700   -0.000499871
     11        6          -0.000573639   -0.000459622    0.000217072
     12        7          -0.000322979    0.000087613    0.000086844
     13        6           0.000006898   -0.000098296    0.000308505
     14        7          -0.000220797    0.000654196   -0.000568188
     15        1           0.000014158   -0.000055801    0.000030369
     16        1           0.000061047   -0.000018324    0.000003700
     17        1          -0.000027644    0.000006261    0.000003539
     18        1          -0.000049549   -0.000017879    0.000106408
     19        1           0.000046670   -0.000033285   -0.000000541
     20        1           0.000022164   -0.000017240   -0.000011313
     21        1          -0.000034410   -0.000001981    0.000014611
     22        1          -0.000007706   -0.000052871    0.000035951
     23        1           0.000027639   -0.000044702    0.000190448
     24        1           0.000135092    0.000170582   -0.000190444
     25        1          -0.000051605    0.000109363    0.000100369
     26        1          -0.000030013    0.000211863   -0.000144052
     27        1          -0.000111822   -0.000161424    0.000229133
     28        1           0.000012209   -0.000044077   -0.000138942
     29        1          -0.000000430    0.000019900    0.000064847
     30        1          -0.000003266    0.000128287    0.000005352
     31        8          -0.000419878    0.000069514   -0.000231746
     32        1           0.000178164    0.000074994   -0.000041072
     33        1           0.000075467   -0.000132190   -0.000042579
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000003316    0.000000712   -0.000018026
     36        1          -0.000033806    0.000033535    0.000047361
     37        1           0.000024109    0.000004073    0.000043716
     38        6           0.000004540    0.000103020   -0.000066850
     39        1           0.000058962   -0.000049163    0.000068949
     40        1          -0.000035488   -0.000089395   -0.000027780
     41        6          -0.000196759   -0.000117735    0.000073663
     42        1           0.000000973    0.000052372   -0.000038533
     43        1           0.000006886    0.000040614   -0.000035107
     44        6           0.000062733    0.000060011   -0.000069376
     45        8          -0.000148322   -0.000078194    0.000061427
     46        7           0.000059157   -0.000079147    0.000088923
     47        1          -0.000033759    0.000053179   -0.000052901
     48        1          -0.000069426    0.000055924    0.000000222
     49       30           0.000892252   -0.000097440    0.000362857
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000892252 RMS     0.000182693

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000664618 RMS     0.000117830
 Search for a local minimum.
 Step number  31 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   29   30   31
 DE= -5.84D-05 DEPred=-5.09D-05 R= 1.15D+00
 TightC=F SS=  1.41D+00  RLast= 3.08D-01 DXNew= 2.1213D+00 9.2269D-01
 Trust test= 1.15D+00 RLast= 3.08D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00055   0.00093   0.00151   0.00228   0.00235
     Eigenvalues ---    0.00238   0.00262   0.00548   0.00625   0.00703
     Eigenvalues ---    0.00981   0.01512   0.01527   0.01693   0.01895
     Eigenvalues ---    0.01904   0.01936   0.02070   0.02102   0.02236
     Eigenvalues ---    0.02317   0.02386   0.02432   0.02593   0.03183
     Eigenvalues ---    0.03468   0.03609   0.03698   0.03754   0.04016
     Eigenvalues ---    0.04065   0.04155   0.04442   0.04675   0.04829
     Eigenvalues ---    0.04899   0.05271   0.05339   0.05351   0.05360
     Eigenvalues ---    0.05411   0.05481   0.05498   0.05549   0.05613
     Eigenvalues ---    0.06202   0.07087   0.08070   0.09178   0.09525
     Eigenvalues ---    0.09575   0.11011   0.11949   0.12154   0.12608
     Eigenvalues ---    0.12903   0.12945   0.13195   0.14074   0.14867
     Eigenvalues ---    0.15725   0.15868   0.15968   0.15991   0.15997
     Eigenvalues ---    0.15999   0.16001   0.16002   0.16003   0.16004
     Eigenvalues ---    0.16012   0.16021   0.16032   0.16046   0.16078
     Eigenvalues ---    0.16109   0.16171   0.16236   0.16571   0.17352
     Eigenvalues ---    0.20445   0.21992   0.22319   0.22646   0.22995
     Eigenvalues ---    0.23143   0.23453   0.24117   0.24450   0.25112
     Eigenvalues ---    0.25296   0.25754   0.27217   0.27588   0.27795
     Eigenvalues ---    0.28524   0.30309   0.31089   0.32374   0.33452
     Eigenvalues ---    0.33608   0.33837   0.33873   0.33893   0.33938
     Eigenvalues ---    0.33966   0.33984   0.34024   0.34049   0.34148
     Eigenvalues ---    0.34167   0.34179   0.34185   0.34189   0.34235
     Eigenvalues ---    0.35630   0.36200   0.36367   0.36410   0.36627
     Eigenvalues ---    0.39742   0.40307   0.42513   0.43062   0.44949
     Eigenvalues ---    0.45063   0.45139   0.45172   0.45527   0.46439
     Eigenvalues ---    0.50446   0.51072   0.51403   0.51851   0.53312
     Eigenvalues ---    0.53650   0.56526   0.700221000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    31   30   29   28   27
 RFO step:  Lambda=-8.35194486D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.21646   -0.07141    0.10301   -0.19579   -0.05226
 Iteration  1 RMS(Cart)=  0.04918693 RMS(Int)=  0.00080047
 Iteration  2 RMS(Cart)=  0.00114660 RMS(Int)=  0.00009940
 New curvilinear step failed, DQL= 5.58D-06 SP=-1.39D-01.
 ITry= 1 IFail=1 DXMaxC= 1.95D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04757137 RMS(Int)=  0.00075447
 Iteration  2 RMS(Cart)=  0.00107411 RMS(Int)=  0.00009726
 New curvilinear step failed, DQL= 4.99D-06 SP=-1.34D-01.
 ITry= 2 IFail=1 DXMaxC= 1.87D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04597359 RMS(Int)=  0.00071026
 Iteration  2 RMS(Cart)=  0.00100492 RMS(Int)=  0.00009525
 New curvilinear step failed, DQL= 4.46D-06 SP=-1.29D-01.
 ITry= 3 IFail=1 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04439565 RMS(Int)=  0.00066785
 Iteration  2 RMS(Cart)=  0.00093903 RMS(Int)=  0.00009334
 New curvilinear step failed, DQL= 3.98D-06 SP=-1.23D-01.
 ITry= 4 IFail=1 DXMaxC= 1.73D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04283991 RMS(Int)=  0.00062724
 Iteration  2 RMS(Cart)=  0.00087644 RMS(Int)=  0.00009156
 New curvilinear step failed, DQL= 3.55D-06 SP=-1.16D-01.
 ITry= 5 IFail=1 DXMaxC= 1.65D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04130905 RMS(Int)=  0.00058841
 Iteration  2 RMS(Cart)=  0.00081717 RMS(Int)=  0.00008989
 New curvilinear step failed, DQL= 3.16D-06 SP=-1.09D-01.
 ITry= 6 IFail=1 DXMaxC= 1.58D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03980606 RMS(Int)=  0.00055136
 Iteration  2 RMS(Cart)=  0.00076125 RMS(Int)=  0.00008833
 New curvilinear step failed, DQL= 2.81D-06 SP=-1.02D-01.
 ITry= 7 IFail=1 DXMaxC= 1.51D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03833462 RMS(Int)=  0.00051608
 Iteration  2 RMS(Cart)=  0.00070850 RMS(Int)=  0.00008688
 New curvilinear step failed, DQL= 2.50D-06 SP=-9.40D-02.
 ITry= 8 IFail=1 DXMaxC= 1.43D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03689801 RMS(Int)=  0.00048255
 Iteration  2 RMS(Cart)=  0.00065922 RMS(Int)=  0.00008554
 New curvilinear step failed, DQL= 2.22D-06 SP=-8.67D-02.
 ITry= 9 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03550129 RMS(Int)=  0.00045076
 Iteration  2 RMS(Cart)=  0.00061315 RMS(Int)=  0.00008431
 New curvilinear step failed, DQL= 1.96D-06 SP=-7.78D-02.
 ITry=10 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00987133 RMS(Int)=  0.00832304 XScale=  5.00120934
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00987110 RMS(Int)=  0.00624595 XScale=  2.50075255
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00987067 RMS(Int)=  0.00417467 XScale=  1.66709387
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00987091 RMS(Int)=  0.00211866 XScale=  1.25022062
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00987708 RMS(Int)=  0.00030399 XScale=  0.99998039
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00041207 RMS(Int)=  0.00009521 XScale=  0.99951967
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000441 RMS(Int)=  0.00009513 XScale=  0.99961929
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000828 RMS(Int)=  0.00000936 XScale=  5.05505354
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67617   0.00015   0.00000   0.00000  -0.00012  -7.67629
    Y1        6.25070  -0.00002   0.00000   0.00000   0.00006   6.25075
    Z1        3.45364   0.00020   0.00000   0.00000  -0.00001   3.45362
    X8        7.77059   0.00015   0.00000   0.00000   0.00010   7.77069
    Y8        4.32173  -0.00018   0.00000   0.00000  -0.00003   4.32170
    Z8        4.84352  -0.00030   0.00000   0.00000   0.00001   4.84353
   X34       -5.43852  -0.00002   0.00000   0.00000   0.00002  -5.43849
   Y34       -6.71216   0.00003   0.00000   0.00000  -0.00003  -6.71219
   Z34        4.72043  -0.00003   0.00000   0.00000   0.00000   4.72044
    R1        2.93255  -0.00016  -0.00019  -0.00060  -0.00081   2.93174
    R2        2.07104   0.00006  -0.00004   0.00020   0.00015   2.07119
    R3        2.06902  -0.00006  -0.00001  -0.00014  -0.00015   2.06888
    R4        2.07536  -0.00001   0.00011   0.00004   0.00015   2.07550
    R5        2.84039   0.00027  -0.00005   0.00057   0.00037   2.84076
    R6        2.06972   0.00005  -0.00003   0.00015   0.00012   2.06985
    R7        2.07740  -0.00004   0.00004  -0.00003   0.00002   2.07741
    R8        2.61827   0.00014  -0.00011   0.00010  -0.00006   2.61821
    R9        2.65184   0.00005   0.00004   0.00038   0.00039   2.65222
   R10        2.66381   0.00005  -0.00011   0.00001  -0.00016   2.66365
   R11        2.03690   0.00000   0.00002   0.00008   0.00010   2.03700
   R12        2.57436   0.00008  -0.00010  -0.00002  -0.00020   2.57416
   R13        1.91713   0.00000  -0.00003   0.00007   0.00004   1.91717
   R14        2.55233   0.00001   0.00010   0.00015   0.00023   2.55256
   R15        2.03829  -0.00004  -0.00002   0.00001  -0.00001   2.03829
   R16        3.83451   0.00004  -0.00047  -0.00108  -0.00169   3.83282
   R17        2.91501   0.00051  -0.00052   0.00124   0.00079   2.91580
   R18        2.07367  -0.00013  -0.00014   0.00046   0.00032   2.07399
   R19        2.07377  -0.00028  -0.00014   0.00019   0.00006   2.07383
   R20        2.06787   0.00008  -0.00014   0.00022   0.00008   2.06795
   R21        2.84287   0.00066  -0.00060   0.00135   0.00069   2.84356
   R22        2.07878  -0.00023  -0.00014   0.00046   0.00032   2.07911
   R23        2.07879  -0.00028  -0.00008   0.00016   0.00008   2.07887
   R24        2.61599   0.00061  -0.00031   0.00083   0.00030   2.61629
   R25        2.65517  -0.00032  -0.00009   0.00011   0.00009   2.65527
   R26        2.66700  -0.00005  -0.00016   0.00024  -0.00005   2.66695
   R27        2.03602  -0.00011  -0.00005   0.00017   0.00011   2.03613
   R28        2.57687  -0.00003   0.00003   0.00001   0.00017   2.57704
   R29        1.91797  -0.00002  -0.00003   0.00015   0.00012   1.91809
   R30        2.54908  -0.00012  -0.00002   0.00024   0.00022   2.54930
   R31        2.03799  -0.00008  -0.00012   0.00025   0.00013   2.03811
   R32        3.83584  -0.00016  -0.00013  -0.00153  -0.00177   3.83407
   R33        1.84622  -0.00010   0.00000   0.00012   0.00013   1.84635
   R34        1.84528  -0.00006  -0.00005   0.00027   0.00022   1.84550
   R35        3.90906   0.00032  -0.00105   0.00332   0.00228   3.91134
   R36        2.07317  -0.00001  -0.00002   0.00015   0.00013   2.07330
   R37        2.07428   0.00004   0.00002   0.00022   0.00025   2.07453
   R38        2.07037  -0.00002  -0.00011   0.00012   0.00001   2.07038
   R39        2.91324   0.00009  -0.00006   0.00019   0.00014   2.91338
   R40        2.07792  -0.00010   0.00003  -0.00011  -0.00007   2.07785
   R41        2.07545   0.00010  -0.00006   0.00042   0.00037   2.07582
   R42        2.95437  -0.00003  -0.00032   0.00030  -0.00001   2.95436
   R43        2.07441  -0.00006   0.00013   0.00004   0.00017   2.07458
   R44        2.06918   0.00002  -0.00011   0.00010  -0.00001   2.06918
   R45        2.86055   0.00012   0.00016   0.00051   0.00067   2.86122
   R46        2.44142   0.00001  -0.00001  -0.00019  -0.00024   2.44118
   R47        2.54157  -0.00005   0.00001   0.00003   0.00004   2.54161
   R48        3.74116   0.00013   0.00060   0.00085   0.00142   3.74258
   R49        1.91809   0.00004   0.00000   0.00007   0.00007   1.91815
   R50        1.91668  -0.00003   0.00001  -0.00007  -0.00007   1.91661
    A1        1.94545  -0.00004   0.00030  -0.00013   0.00017   1.94563
    A2        1.91451   0.00002   0.00000   0.00010   0.00010   1.91461
    A3        1.95747   0.00002   0.00024   0.00057   0.00080   1.95827
    A4        1.88500   0.00000  -0.00008  -0.00021  -0.00029   1.88471
    A5        1.89002   0.00002   0.00013   0.00013   0.00025   1.89028
    A6        1.86838  -0.00002  -0.00063  -0.00050  -0.00113   1.86725
    A7        1.97900   0.00018   0.00011   0.00075   0.00054   1.97954
    A8        1.91459  -0.00011   0.00016  -0.00074  -0.00052   1.91407
    A9        1.90962  -0.00004   0.00005   0.00029   0.00045   1.91007
   A10        1.88811   0.00000  -0.00013  -0.00006  -0.00009   1.88802
   A11        1.91311  -0.00009  -0.00011  -0.00029  -0.00030   1.91281
   A12        1.85526   0.00005  -0.00009  -0.00001  -0.00013   1.85513
   A13        2.30972   0.00001   0.00022   0.00002   0.00028   2.31000
   A14        2.14612   0.00004  -0.00026   0.00009  -0.00028   2.14584
   A15        1.82733  -0.00005   0.00006  -0.00011   0.00000   1.82733
   A16        1.91334   0.00001   0.00001   0.00001  -0.00005   1.91329
   A17        2.23455   0.00002   0.00003   0.00025   0.00032   2.23487
   A18        2.13528  -0.00004  -0.00004  -0.00025  -0.00026   2.13502
   A19        1.91324   0.00003  -0.00007   0.00009   0.00000   1.91323
   A20        2.18181  -0.00005  -0.00006  -0.00024  -0.00028   2.18153
   A21        2.18812   0.00002   0.00012   0.00014   0.00027   2.18840
   A22        1.91081   0.00000   0.00002  -0.00011  -0.00010   1.91071
   A23        2.16699   0.00004   0.00003   0.00030   0.00034   2.16733
   A24        2.20537  -0.00004  -0.00005  -0.00018  -0.00023   2.20514
   A25        1.86006   0.00001  -0.00002   0.00013   0.00016   1.86022
   A26        2.21358   0.00035   0.00254   0.00185   0.00448   2.21806
   A27        2.20910  -0.00036  -0.00246  -0.00197  -0.00458   2.20452
   A28        1.94482   0.00018   0.00003   0.00073   0.00076   1.94558
   A29        1.94665  -0.00007  -0.00026  -0.00001  -0.00027   1.94638
   A30        1.91552   0.00017   0.00001   0.00038   0.00039   1.91590
   A31        1.90042  -0.00009   0.00003  -0.00027  -0.00024   1.90018
   A32        1.87775  -0.00016  -0.00011  -0.00023  -0.00034   1.87741
   A33        1.87613  -0.00004   0.00032  -0.00066  -0.00034   1.87579
   A34        1.97162   0.00035  -0.00061   0.00089   0.00007   1.97168
   A35        1.90886  -0.00007   0.00025  -0.00024   0.00008   1.90893
   A36        1.91003  -0.00014   0.00002  -0.00002   0.00004   1.91007
   A37        1.90598  -0.00011  -0.00003  -0.00027  -0.00024   1.90575
   A38        1.90623  -0.00003   0.00017   0.00040   0.00064   1.90687
   A39        1.85765  -0.00001   0.00025  -0.00086  -0.00063   1.85701
   A40        2.30635   0.00012  -0.00062  -0.00016  -0.00111   2.30524
   A41        2.15006   0.00009   0.00049   0.00044   0.00126   2.15133
   A42        1.82677  -0.00020   0.00013  -0.00029  -0.00017   1.82660
   A43        1.91357   0.00003  -0.00001  -0.00001   0.00007   1.91364
   A44        2.23488   0.00007  -0.00021   0.00030   0.00004   2.23492
   A45        2.13447  -0.00011   0.00020  -0.00025  -0.00009   2.13438
   A46        1.91302   0.00015  -0.00010   0.00031   0.00018   1.91320
   A47        2.18390  -0.00013   0.00014  -0.00020  -0.00004   2.18386
   A48        2.18626  -0.00001  -0.00004  -0.00011  -0.00014   2.18613
   A49        1.91040   0.00014  -0.00006  -0.00001  -0.00017   1.91023
   A50        2.16793  -0.00007   0.00016  -0.00018   0.00003   2.16796
   A51        2.20486  -0.00007  -0.00010   0.00019   0.00014   2.20500
   A52        1.86103  -0.00011   0.00004   0.00000   0.00008   1.86111
   A53        2.16778  -0.00008  -0.00017  -0.00020  -0.00097   2.16681
   A54        2.25429   0.00020   0.00012   0.00029   0.00094   2.25523
   A55        1.94756  -0.00012  -0.00005  -0.00056  -0.00063   1.94693
   A56        2.08221   0.00006  -0.00170   0.00061  -0.00111   2.08111
   A57        2.24007   0.00008   0.00160   0.00178   0.00337   2.24344
   A58        1.88433   0.00000  -0.00006   0.00003  -0.00003   1.88430
   A59        1.87788  -0.00001   0.00010   0.00003   0.00014   1.87802
   A60        1.94382  -0.00004   0.00021  -0.00035  -0.00015   1.94367
   A61        1.88195  -0.00006   0.00001  -0.00020  -0.00020   1.88175
   A62        1.94670   0.00006  -0.00014   0.00018   0.00005   1.94674
   A63        1.92653   0.00006  -0.00011   0.00031   0.00019   1.92671
   A64        1.92029   0.00004   0.00007  -0.00007  -0.00002   1.92027
   A65        1.91134   0.00001  -0.00009  -0.00041  -0.00049   1.91085
   A66        1.94300  -0.00011   0.00011  -0.00037  -0.00022   1.94278
   A67        1.86238  -0.00001  -0.00059   0.00021  -0.00038   1.86200
   A68        1.91030   0.00003   0.00023   0.00024   0.00046   1.91076
   A69        1.91480   0.00004   0.00023   0.00043   0.00065   1.91545
   A70        1.90038  -0.00009   0.00032  -0.00040  -0.00005   1.90034
   A71        1.91296  -0.00005  -0.00011   0.00047   0.00035   1.91331
   A72        1.95824   0.00032   0.00068   0.00124   0.00186   1.96010
   A73        1.87887   0.00005   0.00001   0.00001   0.00002   1.87889
   A74        1.91499  -0.00012  -0.00032  -0.00090  -0.00118   1.91381
   A75        1.89675  -0.00012  -0.00060  -0.00047  -0.00106   1.89569
   A76        2.14012   0.00007  -0.00015   0.00048   0.00017   2.14029
   A77        2.06235  -0.00008   0.00026  -0.00043  -0.00008   2.06226
   A78        2.08026   0.00001  -0.00009  -0.00002  -0.00005   2.08022
   A79        2.11125  -0.00004  -0.00026  -0.00032  -0.00057   2.11067
   A80        2.11718  -0.00002   0.00017  -0.00012   0.00004   2.11722
   A81        2.05474   0.00006   0.00010   0.00042   0.00052   2.05526
   A82        1.93326  -0.00006  -0.00095  -0.00016  -0.00153   1.93173
   A83        1.90397  -0.00003   0.00365   0.00200   0.00590   1.90987
   A84        2.08123  -0.00023   0.00030  -0.00420  -0.00389   2.07734
   A85        1.89772   0.00011   0.00045  -0.00161  -0.00107   1.89664
   A86        2.01252   0.00022  -0.00029   0.00403   0.00396   2.01648
   A87        1.59556   0.00003  -0.00278   0.00006  -0.00279   1.59277
   A88        2.78378   0.00002  -0.00144   0.00605   0.00483   2.78861
   A89        3.50527   0.00011   0.00842   0.00815   0.01688   3.52215
    D1       -1.01964  -0.00002   0.00154   0.00269   0.00424  -1.01540
    D2        1.09323   0.00002   0.00155   0.00259   0.00411   1.09735
    D3        3.12211  -0.00001   0.00157   0.00232   0.00391   3.12602
    D4       -3.10651  -0.00001   0.00144   0.00297   0.00443  -3.10208
    D5       -0.99364   0.00004   0.00146   0.00287   0.00430  -0.98934
    D6        1.03524   0.00001   0.00147   0.00260   0.00410   1.03934
    D7        1.10296  -0.00001   0.00209   0.00316   0.00526   1.10822
    D8       -3.06735   0.00003   0.00210   0.00306   0.00514  -3.06222
    D9       -1.03848   0.00000   0.00212   0.00280   0.00494  -1.03354
   D10        2.14255   0.00001   0.01927   0.01192   0.03112   2.17366
   D11       -0.99082   0.00004   0.01686   0.01242   0.02927  -0.96155
   D12        0.01484   0.00003   0.01909   0.01241   0.03149   0.04633
   D13       -3.11853   0.00007   0.01668   0.01291   0.02964  -3.08889
   D14       -2.00113   0.00002   0.01932   0.01261   0.03186  -1.96927
   D15        1.14869   0.00006   0.01691   0.01310   0.03001   1.17870
   D16       -3.13182   0.00004  -0.00214   0.00073  -0.00124  -3.13306
   D17        0.01421   0.00001  -0.00189  -0.00008  -0.00196   0.01225
   D18        0.00264   0.00001  -0.00005   0.00030   0.00036   0.00300
   D19       -3.13452  -0.00001   0.00020  -0.00051  -0.00036  -3.13488
   D20        3.13309  -0.00003   0.00167  -0.00038   0.00118   3.13426
   D21       -0.00261  -0.00001   0.00245   0.00088   0.00327   0.00065
   D22       -0.00222  -0.00001  -0.00017   0.00000  -0.00024  -0.00246
   D23       -3.13792   0.00001   0.00060   0.00126   0.00186  -3.13606
   D24       -0.00214  -0.00001   0.00025  -0.00050  -0.00035  -0.00249
   D25       -3.11309  -0.00004  -0.00096  -0.00093  -0.00213  -3.11522
   D26        3.13532   0.00001   0.00002   0.00026   0.00032   3.13564
   D27        0.02437  -0.00002  -0.00119  -0.00017  -0.00146   0.02291
   D28        0.00097   0.00000   0.00034  -0.00032   0.00003   0.00099
   D29        3.13760   0.00004  -0.00041   0.00184   0.00149   3.13909
   D30        3.13664  -0.00002  -0.00043  -0.00159  -0.00208   3.13456
   D31       -0.00991   0.00001  -0.00118   0.00057  -0.00061  -0.01052
   D32        0.00070   0.00000  -0.00036   0.00049   0.00020   0.00089
   D33        3.11175   0.00005   0.00105   0.00101   0.00217   3.11392
   D34       -3.13580  -0.00003   0.00041  -0.00173  -0.00131  -3.13712
   D35       -0.02474   0.00002   0.00181  -0.00121   0.00066  -0.02409
   D36       -2.55396   0.00010  -0.00918   0.00050  -0.00851  -2.56247
   D37        1.64098   0.00002  -0.01141   0.00132  -0.00999   1.63099
   D38       -0.15553   0.00011  -0.01050   0.00198  -0.00847  -0.16401
   D39        0.62420   0.00005  -0.01074  -0.00007  -0.01076   0.61344
   D40       -1.46405  -0.00003  -0.01297   0.00075  -0.01223  -1.47628
   D41        3.02263   0.00007  -0.01206   0.00140  -0.01072   3.01191
   D42       -1.06138   0.00000  -0.00084  -0.00252  -0.00336  -1.06473
   D43        3.09515  -0.00005  -0.00056  -0.00260  -0.00315   3.09200
   D44        1.06643   0.00009  -0.00102  -0.00142  -0.00246   1.06397
   D45        1.06649  -0.00004  -0.00096  -0.00236  -0.00331   1.06317
   D46       -1.06016  -0.00009  -0.00068  -0.00244  -0.00311  -1.06328
   D47       -3.08889   0.00005  -0.00114  -0.00126  -0.00242  -3.09130
   D48       -3.13947  -0.00003  -0.00072  -0.00294  -0.00366   3.14006
   D49        1.01706  -0.00008  -0.00044  -0.00303  -0.00346   1.01361
   D50       -1.01166   0.00006  -0.00090  -0.00184  -0.00276  -1.01442
   D51       -0.04705   0.00000   0.01126   0.01063   0.02188  -0.02516
   D52        3.09802   0.00000   0.01177   0.01270   0.02445   3.12247
   D53        2.08122   0.00006   0.01114   0.01072   0.02186   2.10308
   D54       -1.05690   0.00006   0.01165   0.01279   0.02443  -1.03247
   D55       -2.17699  -0.00003   0.01152   0.00977   0.02132  -2.15567
   D56        0.96807  -0.00003   0.01203   0.01184   0.02389   0.99197
   D57       -3.13693  -0.00006   0.00070   0.00091   0.00158  -3.13535
   D58       -0.02023  -0.00001  -0.00042   0.00315   0.00272  -0.01750
   D59        0.00166  -0.00006   0.00026  -0.00088  -0.00064   0.00102
   D60        3.11836  -0.00001  -0.00086   0.00136   0.00050   3.11887
   D61        3.13787   0.00001  -0.00041  -0.00170  -0.00209   3.13578
   D62       -0.00538   0.00002   0.00016  -0.00126  -0.00109  -0.00647
   D63       -0.00107   0.00001  -0.00002  -0.00011  -0.00011  -0.00118
   D64        3.13887   0.00002   0.00055   0.00033   0.00088   3.13976
   D65       -0.00167   0.00008  -0.00041   0.00156   0.00117  -0.00050
   D66       -3.13014  -0.00007   0.00134  -0.00543  -0.00406  -3.13419
   D67       -3.12008   0.00003   0.00064  -0.00054   0.00010  -3.11998
   D68        0.03464  -0.00012   0.00239  -0.00752  -0.00513   0.02952
   D69        0.00005   0.00004  -0.00024   0.00111   0.00086   0.00092
   D70       -3.14014  -0.00001   0.00058  -0.00099  -0.00042  -3.14056
   D71       -3.13988   0.00003  -0.00081   0.00066  -0.00014  -3.14002
   D72        0.00311  -0.00002   0.00001  -0.00143  -0.00142   0.00169
   D73        0.00097  -0.00007   0.00039  -0.00161  -0.00123  -0.00026
   D74        3.12856   0.00009  -0.00148   0.00584   0.00434   3.13290
   D75        3.14113  -0.00002  -0.00045   0.00054   0.00009   3.14122
   D76       -0.01447   0.00015  -0.00231   0.00799   0.00566  -0.00881
   D77        0.42473   0.00016   0.01260   0.00927   0.02173   0.44645
   D78        2.51672   0.00016   0.01679   0.01060   0.02738   2.54410
   D79       -2.00525   0.00035   0.01358   0.01155   0.02519  -1.98006
   D80       -2.70064  -0.00003   0.01475   0.00064   0.01527  -2.68537
   D81       -0.60865  -0.00003   0.01895   0.00197   0.02093  -0.58772
   D82        1.15256   0.00016   0.01574   0.00292   0.01874   1.17131
   D83       -2.04261   0.00000   0.01568  -0.00646   0.00913  -2.03347
   D84        2.13047   0.00002   0.01439  -0.00649   0.00809   2.13856
   D85        0.08174  -0.00025   0.01577  -0.01051   0.00515   0.08690
   D86        0.90846   0.00013   0.01461   0.00644   0.02096   0.92942
   D87       -1.20165   0.00015   0.01332   0.00641   0.01992  -1.18173
   D88        3.03281  -0.00012   0.01470   0.00238   0.01698   3.04979
   D89        3.09931   0.00001  -0.00098   0.00193   0.00095   3.10026
   D90        1.05755  -0.00001  -0.00025   0.00195   0.00171   1.05926
   D91       -1.06296   0.00000  -0.00056   0.00193   0.00137  -1.06160
   D92       -1.07730   0.00002  -0.00101   0.00185   0.00084  -1.07646
   D93       -3.11906  -0.00001  -0.00028   0.00187   0.00160  -3.11746
   D94        1.04361   0.00001  -0.00059   0.00185   0.00126   1.04487
   D95        1.01450   0.00002  -0.00117   0.00191   0.00075   1.01525
   D96       -1.02726   0.00000  -0.00044   0.00194   0.00150  -1.02576
   D97        3.13541   0.00001  -0.00075   0.00191   0.00116   3.13657
   D98        1.02327  -0.00003   0.00810  -0.00335   0.00477   1.02804
   D99       -1.02781   0.00000   0.00796  -0.00340   0.00458  -1.02323
   D100      -3.13667  -0.00003   0.00835  -0.00395   0.00446  -3.13221
   D101      -3.13320  -0.00003   0.00842  -0.00352   0.00491  -3.12829
   D102       1.09891  -0.00001   0.00829  -0.00358   0.00471   1.10362
   D103      -1.00995  -0.00003   0.00868  -0.00412   0.00459  -1.00536
   D104      -1.09522   0.00000   0.00798  -0.00289   0.00509  -1.09013
   D105       3.13688   0.00003   0.00784  -0.00294   0.00490  -3.14141
   D106       1.02802   0.00000   0.00823  -0.00348   0.00478   1.03280
   D107       1.77665   0.00007   0.02252   0.02106   0.04352   1.82017
   D108      -1.33209   0.00002   0.02189   0.02006   0.04198  -1.29011
   D109      -2.39167   0.00009   0.02315   0.02075   0.04387  -2.34780
   D110       0.78277   0.00004   0.02252   0.01975   0.04234   0.82511
   D111      -0.34154   0.00001   0.02263   0.01999   0.04261  -0.29893
   D112       2.83290  -0.00004   0.02200   0.01899   0.04107   2.87398
   D113      -0.78667  -0.00002   0.02268   0.00385   0.02666  -0.76001
   D114       1.42386  -0.00012   0.01938   0.00393   0.02308   1.44694
   D115      -2.84630   0.00014   0.02005   0.00535   0.02544  -2.82086
   D116       2.46083  -0.00008   0.02726  -0.00184   0.02564   2.48647
   D117      -1.61182  -0.00018   0.02396  -0.00175   0.02206  -1.58977
   D118       0.40120   0.00008   0.02464  -0.00033   0.02441   0.42561
   D119       3.10609  -0.00002   0.00303  -0.00054   0.00243   3.10852
   D120      -0.02799   0.00008   0.00144   0.00202   0.00342  -0.02458
   D121      -0.00381  -0.00007   0.00242  -0.00152   0.00095  -0.00286
   D122      -3.13789   0.00004   0.00084   0.00105   0.00193  -3.13596
         Item               Value     Threshold  Converged?
 Maximum Force            0.000664     0.000450     NO 
 RMS     Force            0.000116     0.000300     YES
 Maximum Displacement     0.194957     0.001800     NO 
 RMS     Displacement     0.049339     0.001200     NO 
 Predicted change in Energy=-2.136702D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062116    3.307755    1.827579
      2          6           0       -4.094451    2.530190    0.485481
      3          6           0       -2.733076    2.111807    0.004417
      4          6           0       -2.202548    0.878735   -0.338623
      5          7           0       -1.677524    3.017871   -0.181745
      6          6           0       -0.571548    2.349429   -0.612504
      7          7           0       -0.854480    1.033047   -0.720346
      8          6           0        4.112072    2.286946    2.563087
      9          6           0        4.905260    1.513606    1.489044
     10          6           0        4.019105    0.830621    0.482804
     11          6           0        2.642211    0.749890    0.362657
     12          7           0        4.514803    0.085743   -0.600601
     13          6           0        3.474371   -0.413750   -1.327038
     14          7           0        2.309342   -0.027476   -0.767228
     15          1           0       -3.594056    2.716318    2.622816
     16          1           0       -5.083733    3.546453    2.140491
     17          1           0       -3.521811    4.260180    1.742484
     18          1           0       -4.709379    1.630471    0.595411
     19          1           0       -4.583660    3.146128   -0.282502
     20          1           0       -2.695051   -0.080105   -0.336985
     21          1           0       -1.731619    4.016782   -0.012903
     22          1           0        0.373993    2.820059   -0.831298
     23          1           0        3.499656    3.080678    2.116483
     24          1           0        3.460966    1.619137    3.141384
     25          1           0        4.804775    2.760101    3.265803
     26          1           0        5.543961    0.762472    1.977239
     27          1           0        5.582773    2.204606    0.965889
     28          1           0        1.893026    1.173007    1.011229
     29          1           0        5.497620   -0.057464   -0.809892
     30          1           0        3.588247   -1.022133   -2.210279
     31          8           0        0.365629   -0.505699   -3.428488
     32          1           0        0.042291   -1.317714   -3.865184
     33          1           0        0.502875    0.216837   -4.071018
     34          6           0       -2.877927   -3.551939    2.497947
     35          1           0       -2.377387   -4.329994    3.087706
     36          1           0       -2.650359   -2.580715    2.956303
     37          1           0       -3.957886   -3.716818    2.580641
     38          6           0       -2.439114   -3.597406    1.020722
     39          1           0       -2.984412   -2.837636    0.442440
     40          1           0       -2.704304   -4.572310    0.589581
     41          6           0       -0.900986   -3.357156    0.877195
     42          1           0       -0.366268   -4.128528    1.446644
     43          1           0       -0.638861   -2.385090    1.307682
     44          6           0       -0.447431   -3.384246   -0.567115
     45          8           0       -0.155168   -2.312009   -1.225653
     46          7           0       -0.383691   -4.574489   -1.190154
     47          1           0       -0.112664   -4.638625   -2.166241
     48          1           0       -0.610886   -5.435925   -0.705423
     49         30           0        0.409069   -0.418425   -1.360996
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551412   0.000000
     3  C    2.553538   1.503266   0.000000
     4  C    3.748408   2.643057   1.385497   0.000000
     5  N    3.131724   2.554321   1.403495   2.208203   0.000000
     6  C    4.365371   3.694468   2.260368   2.213168   1.362187
     7  N    4.685632   3.767342   2.284322   1.409543   2.215179
     8  C    8.270452   8.468922   7.309824   7.090656   6.448859
     9  C    9.151361   9.112375   7.804239   7.366435   6.956105
    10  C    8.558665   8.289652   6.889285   6.275828   6.138182
    11  C    7.323706   6.969015   5.556696   4.896946   4.909198
    12  N    9.478447   9.015218   7.550016   6.769067   6.864236
    13  C    8.977741   8.321002   6.832540   5.905496   6.295215
    14  N    7.645408   7.008530   5.531541   4.621911   5.050943
    15  H    1.096029   2.203007   2.821831   3.752749   3.410218
    16  H    1.094802   2.179571   3.485199   4.643701   4.156253
    17  H    1.098310   2.213783   2.873758   4.183973   2.940643
    18  H    2.179557   1.095315   2.118190   2.778800   3.423593
    19  H    2.179581   1.099319   2.139346   3.288452   2.910709
    20  H    4.246387   3.073827   2.218666   1.077932   3.264493
    21  H    3.053082   2.835722   2.152242   3.189859   1.014523
    22  H    5.194857   4.667432   3.294529   3.263438   2.160966
    23  H    7.570695   7.786762   6.651803   6.587201   5.664714
    24  H    7.821399   8.060283   6.960564   6.688351   6.277239
    25  H    8.999454   9.326268   8.238697   8.101481   7.346580
    26  H    9.938691   9.912072   8.615224   8.086107   7.867521
    27  H    9.745939   9.694610   8.371761   8.004430   7.395295
    28  H    6.378659   6.161837   4.826576   4.322317   4.192319
    29  H   10.472321  10.019071   8.550626   7.771174   7.831664
    30  H    9.673690   8.883128   7.394970   6.375711   6.940095
    31  O    7.859618   6.665440   5.313958   4.249642   5.208777
    32  H    8.405277   7.130729   5.868398   4.722322   5.943298
    33  H    8.073807   6.873769   5.538182   4.657058   5.265584
    34  C    6.993361   6.520909   6.190048   5.304069   7.196118
    35  H    7.922211   7.535384   7.150523   6.237079   8.072808
    36  H    6.159639   5.857621   5.544388   4.798424   6.491373
    37  H    7.065592   6.590407   6.489219   5.720352   7.628031
    38  C    7.139075   6.369777   5.806410   4.683975   6.766670
    39  H    6.391078   5.481569   4.975140   3.877214   6.031958
    40  H    8.091460   7.238015   6.709744   5.552227   7.698056
    41  C    7.437540   6.709136   5.833339   4.595112   6.508865
    42  H    8.312804   7.691665   6.828146   5.624214   7.445942
    43  H    6.663141   6.064413   5.128969   3.975927   5.699930
    44  C    7.973919   7.027750   5.979751   4.615805   6.530601
    45  O    7.494546   6.472467   5.265817   3.893512   5.640473
    46  N    9.206916   8.188649   7.187014   5.811283   7.767550
    47  H    9.731070   8.618479   7.559540   6.176493   8.062812
    48  H    9.735452   8.775675   7.872472   6.522489   8.536897
    49  Zn   6.636484   5.690826   4.259050   3.090051   4.189587
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350757   0.000000
     8  C    5.659026   6.084393   0.000000
     9  C    5.925414   6.187645   1.542975   0.000000
    10  C    4.957880   5.023980   2.541083   1.504745   0.000000
    11  C    3.719907   3.671501   3.060217   2.640720   1.384482
    12  N    5.567350   5.453524   3.875101   2.560833   1.405107
    13  C    4.951280   4.604372   4.778440   3.700333   2.262901
    14  N    3.738066   3.337165   4.438173   3.768884   2.285213
    15  H    4.442686   4.638470   7.718312   8.658541   8.129928
    16  H    5.419564   5.691062   9.291275  10.214541   9.642891
    17  H    4.230956   4.857424   7.927371   8.866985   8.379385
    18  H    4.370081   4.116840   9.062048   9.656786   8.765778
    19  H    4.103739   4.308550   9.189740   9.789949   8.941747
    20  H    3.238489   2.184897   7.768544   7.977407   6.825054
    21  H    2.117865   3.189439   6.616403   7.250510   6.593040
    22  H    1.078615   2.171375   5.077332   5.255777   4.355637
    23  H    4.955481   5.585597   1.097507   2.196615   2.828691
    24  H    5.557533   5.820613   1.097422   2.197123   2.828661
    25  H    6.641895   7.134373   1.094314   2.172722   3.476386
    26  H    6.828225   6.949117   2.171991   1.100216   2.136157
    27  H    6.355152   6.756787   2.172736   1.100089   2.136882
    28  H    3.177201   3.250651   2.928018   3.068855   2.217357
    29  H    6.531990   6.445651   4.335088   2.846797   2.155403
    30  H    5.587862   5.116785   5.831759   4.674343   3.297124
    31  O    4.118230   3.345211   7.598268   6.990562   5.516506
    32  H    4.940108   4.027442   8.418989   7.767407   6.271794
    33  H    4.202815   3.706159   7.830901   7.209500   5.786009
    34  C    7.058360   5.955992   9.108069   9.341073   8.416454
    35  H    7.846483   6.751497   9.282898   9.473137   8.621633
    36  H    6.431498   5.459140   8.341416   8.718010   7.889053
    37  H    7.646099   6.564211  10.058316  10.349120   9.418732
    38  C    6.443608   5.194562   8.939940   8.960000   7.848909
    39  H    5.817256   4.568465   9.006585   9.070591   7.906137
    40  H    7.341944   6.046304   9.869504   9.785340   8.625967
    41  C    5.907017   4.672064   7.734913   7.603366   6.473045
    42  H    6.800453   5.619257   7.903182   7.721689   6.689816
    43  H    5.109533   3.980333   6.780511   6.780118   5.719954
    44  C    5.735199   4.438654   7.921468   7.541091   6.230359
    45  O    4.719993   3.454529   7.329002   6.900206   5.497227
    46  N    6.950512   5.646842   9.020975   8.498000   7.169283
    47  H    7.173394   5.899896   9.390339   8.740172   7.348578
    48  H    7.786008   6.473574   9.624563   9.139996   7.881516
    49  Zn   3.030325   2.028241   6.035702   5.663145   4.241707
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208066   0.000000
    13  C    2.213959   1.363710   0.000000
    14  N    1.411289   2.214643   1.349032   0.000000
    15  H    6.918539   9.113942   8.681090   7.339680   0.000000
    16  H    8.406645  10.565131  10.047293   8.711220   1.772259
    17  H    7.226426   9.354311   8.956235   7.660612   1.778683
    18  H    7.407798   9.428794   8.651497   7.339483   2.556047
    19  H    7.640118   9.604643   8.871056   7.603959   3.099181
    20  H    5.446536   7.216577   6.257258   5.023129   4.169965
    21  H    5.472113   7.403799   6.961242   5.766662   3.479496
    22  H    3.294835   4.967496   4.507285   3.443564   5.261851
    23  H    3.040344   4.169257   4.906068   4.403778   7.121087
    24  H    3.024446   4.179033   4.909134   4.394863   7.158635
    25  H    4.140760   4.710133   5.739120   5.501192   8.423522
    26  H    3.320721   2.856989   4.072462   4.314960   9.366837
    27  H    3.335715   2.843243   4.069234   4.324493   9.339242
    28  H    1.077475   3.264024   3.238200   2.185723   5.923436
    29  H    3.190619   1.015008   2.118471   3.188705  10.106232
    30  H    3.264206   2.162628   1.078523   2.169640   9.429755
    31  O    4.596967   5.055926   3.753508   3.330018   7.916993
    32  H    5.376729   5.712317   4.363314   4.049885   8.461121
    33  H    4.951603   5.306274   4.093513   3.773332   8.236483
    34  C    7.316907   8.802624   8.051735   7.070429   6.310268
    35  H    7.643786   8.978007   8.310836   7.438925   7.165676
    36  H    6.769877   8.432148   7.781713   6.706888   5.390764
    37  H    8.272377   9.816630   9.023229   8.006099   6.443554
    38  C    6.719516   8.034379   7.114559   6.203950   6.615414
    39  H    6.673500   8.116176   7.121949   6.114256   5.997675
    40  H    7.547353   8.673494   7.690453   6.901674   7.619042
    41  C    5.448561   6.585454   5.715420   4.908880   6.869272
    42  H    5.833090   6.765807   6.020248   5.373895   7.658584
    43  H    4.635365   6.025513   5.267505   4.307609   6.040457
    44  C    5.244182   6.055222   4.978138   4.348304   7.569266
    45  O    4.441090   5.286637   4.097220   3.391615   7.205604
    46  N    6.317936   6.786794   5.675837   5.301568   8.831821
    47  H    6.559021   6.795905   5.605412   5.393148   9.441946
    48  H    7.070200   7.534752   6.503689   6.146777   9.297071
    49  Zn   3.053336   4.205881   3.065493   2.028901   6.459286
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762786   0.000000
    18  H    2.489659   3.105070   0.000000
    19  H    2.506238   2.543463   1.756061   0.000000
    20  H    4.999562   4.883216   2.802312   3.738769   0.000000
    21  H    4.011856   2.519011   3.864140   2.994138   4.221103
    22  H    6.256673   4.886266   5.412143   4.998582   4.251391
    23  H    8.596051   7.129663   8.473784   8.432046   7.374581
    24  H    8.816361   7.595473   8.557841   8.875286   7.272071
    25  H    9.983350   8.596672   9.946164  10.044013   8.791715
    26  H   10.987497   9.719943  10.382382  10.646922   8.599238
    27  H   10.814555   9.365999  10.314808  10.285976   8.685606
    28  H    7.455444   6.275813   6.631284   6.893070   4.943523
    29  H   11.561056  10.320214  10.440634  10.591192   8.206340
    30  H   10.724011   9.699489   9.151983   9.373942   6.623932
    31  O    8.782313   8.035219   6.819875   6.908584   4.371074
    32  H    9.273855   8.675348   7.153116   7.359410   4.633887
    33  H    8.993297   8.145153   7.137332   6.986161   4.925232
    34  C    7.441810   7.874929   5.816462   7.450136   4.485969
    35  H    8.382121   8.769858   6.868541   8.492251   5.467264
    36  H    6.642971   7.002188   5.248568   6.857422   4.135311
    37  H    7.363177   8.032756   5.753206   7.462520   4.830422
    38  C    7.699521   7.964598   5.715390   7.195326   3.778925
    39  H    6.931603   7.235876   4.791961   6.236069   2.880141
    40  H    8.601240   8.944852   6.518808   7.991670   4.586776
    41  C    8.170135   8.101929   6.281694   7.563047   3.928354
    42  H    9.035554   8.967463   7.263145   8.584693   4.999428
    43  H    7.458798   7.256726   5.762046   6.977428   3.499400
    44  C    8.767042   8.557062   6.683042   7.735320   4.002762
    45  O    8.363209   7.958504   6.292874   7.091709   3.496016
    46  N    9.956571   9.823418   7.771831   8.835808   5.125405
    47  H   10.500237  10.299958   8.249732   9.172822   5.549325
    48  H   10.430183  10.415382   8.271866   9.466437   5.758845
    49  Zn   7.625716   6.853667   5.850129   6.228686   3.286125
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556466   0.000000
    23  H    5.725103   4.304312   0.000000
    24  H    6.531552   5.172409   1.785503   0.000000
    25  H    7.419812   6.035036   1.768345   1.767230   0.000000
    26  H    8.214942   6.232986   3.093971   2.535345   2.489441
    27  H    7.598838   5.544371   2.535892   3.094772   2.490675
    28  H    4.719529   2.900887   2.728013   2.682355   4.010019
    29  H    8.336460   5.876406   4.733230   4.750950   5.002999
    30  H    7.649843   5.195715   5.963369   5.969321   6.765553
    31  O    6.042971   4.219731   7.309646   7.566984   8.670929
    32  H    6.814960   5.141562   8.190212   8.330933   9.495305
    33  H    5.991731   4.158024   7.447647   7.920574   8.877133
    34  C    8.056298   7.890578   9.209273   8.205828   9.972732
    35  H    8.927455   8.605343   9.507942   8.335551  10.093791
    36  H    7.292958   7.256789   8.401152   7.417635   9.176009
    37  H    8.455253   8.552033  10.101304   9.155666  10.918066
    38  C    7.716527   7.247579   9.003694   8.156009   9.896071
    39  H    6.982827   6.701553   8.937114   8.287945   9.998874
    40  H    8.664964   8.132769   9.969393   9.102543  10.831099
    41  C    7.473766   6.534715   7.896024   6.994046   8.699540
    42  H    8.386926   7.349821   8.207723   7.110241   8.803536
    43  H    6.627370   5.717927   6.903340   6.017049   7.742119
    44  C    7.532032   6.264019   8.035947   7.352712   8.945945
    45  O    6.633969   5.174326   7.321795   6.899373   8.396459
    46  N    8.775692   7.441922   9.198686   8.479659  10.028557
    47  H    9.064985   7.592817   9.538251   8.949933  10.412947
    48  H    9.544071   8.315473   9.868750   9.008429  10.595983
    49  Zn   5.105973   3.281705   5.821367   5.808370   7.129694
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761842   0.000000
    28  H    3.798821   3.831512   0.000000
    29  H    2.905605   2.877083   4.221805   0.000000
    30  H    4.954285   4.947527   4.250944   2.556830   0.000000
    31  O    7.592448   7.339951   4.986189   5.778866   3.483676
    32  H    8.290324   8.151255   5.779994   6.378375   3.924269
    33  H    7.892508   7.424757   5.354999   5.971404   3.810107
    34  C    9.476998  10.347390   6.877314   9.659346   8.389202
    35  H    9.482304  10.515096   7.268507   9.770441   8.637092
    36  H    8.904064   9.728593   6.206134   9.324194   8.248815
    37  H   10.522036  11.344376   7.785025  10.690800   9.335864
    38  C    9.146199   9.900355   6.443941   8.881109   7.307563
    39  H    9.383472   9.954641   6.340204   9.013466   7.316612
    40  H    9.920654  10.711856   7.370340   9.466464   7.748495
    41  C    7.727792   8.542845   5.324176   7.394349   5.927734
    42  H    7.689878   8.702345   5.779297   7.486702   6.217794
    43  H    6.970132   7.738919   4.377030   6.896258   5.665875
    44  C    7.717887   8.363536   5.360734   6.816895   4.956436
    45  O    7.224335   7.624082   4.619965   6.099987   4.080002
    46  N    8.582109   9.284576   6.562259   7.425493   5.425512
    47  H    8.850858   9.438117   6.920562   7.368990   5.174717
    48  H    9.137775   9.976593   7.272857   8.139570   6.275258
    49  Zn   6.237423   6.249952   3.219043   5.131020   3.345581
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977047   0.000000
    33  H    0.976595   1.615349   0.000000
    34  C    7.410997   7.349073   8.293660   0.000000
    35  H    8.038044   7.954329   8.956389   1.097144   0.000000
    36  H    7.359853   7.441655   8.194658   1.097795   1.775318
    37  H    8.069307   7.956493   8.922814   1.095598   1.769485
    38  C    6.100878   5.935187   7.009248   1.541694   2.193837
    39  H    5.625371   5.479664   6.470107   2.178687   3.097264
    40  H    6.488968   6.162882   7.412362   2.170982   2.531052
    41  C    5.317333   5.247786   6.263311   2.563801   2.830642
    42  H    6.117800   6.023546   7.076877   2.783186   2.603511
    43  H    5.193498   5.325581   6.083091   2.791359   3.158102
    44  C    4.139392   3.922709   5.113533   3.915359   4.239915
    45  O    2.895940   2.827497   3.863183   4.776614   5.255053
    46  N    4.703900   4.236016   5.660581   4.568251   4.725959
    47  H    4.347771   3.733480   5.251912   5.530119   5.729588
    48  H    5.716275   5.231672   6.672436   4.353212   4.327983
    49  Zn   2.069789   2.685928   2.785063   5.959421   6.546423
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772422   0.000000
    38  C    2.196534   2.180430   0.000000
    39  H    2.548942   2.508489   1.099550   0.000000
    40  H    3.093661   2.503529   1.098475   1.763294   0.000000
    41  C    2.825926   3.517915   1.563381   2.190794   2.193463
    42  H    3.145134   3.788822   2.181786   3.086990   2.529409
    43  H    2.608131   3.796031   2.189285   2.540680   3.092840
    44  C    4.232379   4.726761   2.556064   2.784647   2.800521
    45  O    4.877186   5.560758   3.451790   3.326176   3.860328
    46  N    5.128940   5.265869   3.172922   3.527858   2.924502
    47  H    6.075800   6.178054   4.080838   4.277350   3.783590
    48  H    5.071480   4.995594   3.114827   3.701665   2.608691
    49  Zn   5.716176   6.744345   4.887806   4.540999   5.545503
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097820   0.000000
    43  H    1.094961   1.770082   0.000000
    44  C    1.514093   2.148433   2.133031   0.000000
    45  O    2.463848   3.238128   2.580133   1.291814   0.000000
    46  N    2.454267   2.674301   3.331331   1.344961   2.274269
    47  H    3.395013   3.657520   4.174140   2.059791   2.509911
    48  H    2.628710   2.529924   3.655266   2.062821   3.199558
    49  Zn   3.919423   4.716868   3.476747   3.187465   1.980490
                   46         47         48         49
    46  N    0.000000
    47  H    1.015044   0.000000
    48  H    1.014225   1.737211   0.000000
    49  Zn   4.234445   4.327899   5.161917   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.533951   -4.496770    0.930197
      2          6           0        3.644674   -3.488980   -0.244103
      3          6           0        2.369158   -2.739336   -0.510373
      4          6           0        2.076842   -1.386373   -0.570746
      5          7           0        1.145173   -3.379544   -0.758958
      6          6           0        0.172260   -2.446358   -0.954296
      7          7           0        0.705667   -1.210139   -0.845758
      8          6           0       -4.216868   -2.147476    2.605311
      9          6           0       -4.899342   -1.044034    1.770197
     10          6           0       -3.953213   -0.351595    0.826997
     11          6           0       -2.596987   -0.504812    0.594697
     12          7           0       -4.350884    0.671272   -0.050457
     13          6           0       -3.274593    1.103237   -0.767889
     14          7           0       -2.180275    0.405258   -0.400220
     15          1           0        3.239224   -3.997996    1.860595
     16          1           0        4.503434   -4.977362    1.096711
     17          1           0        2.810477   -5.296884    0.723591
     18          1           0        4.432035   -2.758314   -0.029847
     19          1           0        3.956744   -4.020637   -1.154297
     20          1           0        2.750102   -0.554747   -0.440146
     21          1           0        1.008284   -4.384538   -0.781447
     22          1           0       -0.859046   -2.681287   -1.165547
     23          1           0       -3.801535   -2.936594    1.965535
     24          1           0       -3.413845   -1.739317    3.232123
     25          1           0       -4.949086   -2.613717    3.271644
     26          1           0       -5.346532   -0.299283    2.445358
     27          1           0       -5.729700   -1.480533    1.195591
     28          1           0       -1.911781   -1.178883    1.081602
     29          1           0       -5.295596    1.032282   -0.136672
     30          1           0       -3.314646    1.884523   -1.510317
     31          8           0       -0.334330    1.032042   -3.099970
     32          1           0        0.119285    1.840240   -3.409277
     33          1           0       -0.649242    0.488846   -3.847972
     34          6           0        3.782737    2.193397    2.951798
     35          1           0        3.481833    2.918437    3.718283
     36          1           0        3.392259    1.209940    3.244187
     37          1           0        4.876790    2.136023    2.961314
     38          6           0        3.278778    2.610270    1.555710
     39          1           0        3.627766    1.892285    0.799591
     40          1           0        3.708337    3.584934    1.287089
     41          6           0        1.718034    2.691855    1.515965
     42          1           0        1.381212    3.420798    2.264565
     43          1           0        1.292003    1.719487    1.784176
     44          6           0        1.197853    3.087260    0.150116
     45          8           0        0.660589    2.239254   -0.662913
     46          7           0        1.337739    4.367989   -0.236000
     47          1           0        1.030060    4.672761   -1.154020
     48          1           0        1.759419    5.059447    0.374512
     49         30           0       -0.276999    0.547472   -1.088520
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2004699      0.1629470      0.1198133
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.3892052450 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12354 LenP2D=   47356.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999992   -0.001185   -0.002302    0.002904 Ang=  -0.45 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09101684     A.U. after   10 cycles
            NFock= 10  Conv=0.78D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12354 LenP2D=   47356.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000106591    0.000013545    0.000191484
      3        6           0.000121515    0.000246449   -0.000160045
      4        6           0.000064928   -0.000072598    0.000138934
      5        7          -0.000075441   -0.000040884    0.000085827
      6        6           0.000099675   -0.000085295   -0.000092745
      7        7          -0.000217996    0.000048901   -0.000169684
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000496053   -0.000045645   -0.000058354
     10        6           0.000453685   -0.000496955   -0.000284606
     11        6          -0.000462913   -0.000350025    0.000140142
     12        7          -0.000238210    0.000074526    0.000129963
     13        6           0.000016202    0.000134549    0.000278264
     14        7          -0.000052333    0.000496703   -0.000463789
     15        1          -0.000003742   -0.000027480    0.000014162
     16        1           0.000019936   -0.000012800    0.000003124
     17        1          -0.000016656    0.000000173   -0.000021961
     18        1          -0.000026891    0.000001719    0.000049065
     19        1           0.000046129    0.000007164    0.000022133
     20        1           0.000007331    0.000033381   -0.000028801
     21        1          -0.000040689   -0.000043556   -0.000019282
     22        1          -0.000026769   -0.000036174    0.000011210
     23        1           0.000119288   -0.000144825    0.000161923
     24        1           0.000129336    0.000182732   -0.000250260
     25        1          -0.000009857    0.000110448    0.000019664
     26        1          -0.000170054    0.000274786   -0.000138892
     27        1          -0.000144792   -0.000175987    0.000191774
     28        1           0.000050840   -0.000071731   -0.000134740
     29        1          -0.000046240    0.000020844    0.000074172
     30        1          -0.000020946    0.000111386    0.000076179
     31        8          -0.000226344    0.000108103   -0.000280467
     32        1           0.000154569    0.000057795    0.000053887
     33        1          -0.000042045   -0.000127044    0.000112815
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000018337    0.000025843   -0.000018789
     36        1          -0.000051118   -0.000032572   -0.000012877
     37        1           0.000039739    0.000009160    0.000032411
     38        6           0.000093895    0.000058519   -0.000002840
     39        1           0.000054780   -0.000059539    0.000054455
     40        1          -0.000016654    0.000017487    0.000052158
     41        6          -0.000337486   -0.000092675   -0.000017843
     42        1           0.000036185    0.000013807   -0.000025644
     43        1           0.000018685   -0.000003362   -0.000026811
     44        6           0.000012550   -0.000134451   -0.000008018
     45        8          -0.000124120    0.000121419    0.000061123
     46        7           0.000023367    0.000088521    0.000034450
     47        1           0.000029924    0.000016493   -0.000008416
     48        1          -0.000045227    0.000018894   -0.000023984
     49       30           0.000688444   -0.000371742    0.000013422
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000688444 RMS     0.000156197

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000462480 RMS     0.000101879
 Search for a local minimum.
 Step number  32 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32
 DE= -2.96D-05 DEPred=-2.14D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 1.71D-01 DXNew= 2.1213D+00 5.1300D-01
 Trust test= 1.39D+00 RLast= 1.71D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00063   0.00102   0.00154   0.00231   0.00237
     Eigenvalues ---    0.00238   0.00270   0.00542   0.00629   0.00704
     Eigenvalues ---    0.00868   0.01489   0.01522   0.01710   0.01792
     Eigenvalues ---    0.01906   0.01936   0.02073   0.02104   0.02188
     Eigenvalues ---    0.02315   0.02335   0.02412   0.02539   0.03176
     Eigenvalues ---    0.03443   0.03610   0.03697   0.03723   0.04023
     Eigenvalues ---    0.04064   0.04110   0.04436   0.04684   0.04831
     Eigenvalues ---    0.04904   0.05264   0.05338   0.05348   0.05360
     Eigenvalues ---    0.05418   0.05458   0.05493   0.05549   0.05637
     Eigenvalues ---    0.06199   0.06993   0.08075   0.09203   0.09529
     Eigenvalues ---    0.09581   0.11004   0.11942   0.12104   0.12519
     Eigenvalues ---    0.12877   0.12950   0.13179   0.13969   0.14797
     Eigenvalues ---    0.15754   0.15854   0.15963   0.15993   0.15997
     Eigenvalues ---    0.16000   0.16001   0.16003   0.16004   0.16011
     Eigenvalues ---    0.16013   0.16020   0.16033   0.16046   0.16073
     Eigenvalues ---    0.16102   0.16150   0.16179   0.16519   0.17359
     Eigenvalues ---    0.20403   0.21995   0.22373   0.22573   0.23026
     Eigenvalues ---    0.23152   0.23464   0.24036   0.24524   0.25119
     Eigenvalues ---    0.25323   0.25891   0.27299   0.27640   0.27798
     Eigenvalues ---    0.28533   0.30314   0.31458   0.32367   0.33449
     Eigenvalues ---    0.33632   0.33818   0.33874   0.33895   0.33906
     Eigenvalues ---    0.33965   0.33983   0.34014   0.34069   0.34094
     Eigenvalues ---    0.34163   0.34183   0.34187   0.34193   0.34236
     Eigenvalues ---    0.34810   0.36162   0.36315   0.36408   0.36488
     Eigenvalues ---    0.39587   0.40311   0.42488   0.43079   0.44953
     Eigenvalues ---    0.45052   0.45149   0.45171   0.45593   0.45782
     Eigenvalues ---    0.50398   0.51103   0.51334   0.51811   0.53346
     Eigenvalues ---    0.53655   0.56592   0.701161000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    32   31   30   29   28
 RFO step:  Lambda=-6.76030905D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.77546   -1.25736    0.82320   -0.90820    0.56690
 Iteration  1 RMS(Cart)=  0.01957261 RMS(Int)=  0.00016742
 Iteration  2 RMS(Cart)=  0.00026079 RMS(Int)=  0.00008160
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00008160
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67629   0.00008  -0.00009   0.00000   0.00000  -7.67629
    Y1        6.25075  -0.00002   0.00004   0.00000   0.00000   6.25075
    Z1        3.45362   0.00007  -0.00001   0.00000   0.00000   3.45362
    X8        7.77069   0.00020   0.00008   0.00000   0.00000   7.77069
    Y8        4.32170  -0.00011  -0.00002   0.00000   0.00000   4.32170
    Z8        4.84353  -0.00026   0.00001   0.00000   0.00000   4.84353
   X34       -5.43849  -0.00003   0.00002   0.00000   0.00000  -5.43849
   Y34       -6.71219   0.00000  -0.00002   0.00000   0.00000  -6.71219
   Z34        4.72044  -0.00006   0.00000   0.00000   0.00000   4.72044
    R1        2.93174  -0.00007  -0.00054  -0.00032  -0.00084   2.93091
    R2        2.07119   0.00002   0.00007   0.00007   0.00018   2.07138
    R3        2.06888  -0.00002  -0.00007  -0.00002  -0.00014   2.06873
    R4        2.07550  -0.00001  -0.00003   0.00014   0.00011   2.07562
    R5        2.84076   0.00021   0.00082  -0.00017   0.00080   2.84156
    R6        2.06985   0.00002   0.00006   0.00002   0.00008   2.06993
    R7        2.07741  -0.00003  -0.00004   0.00005   0.00001   2.07742
    R8        2.61821   0.00014   0.00002   0.00013   0.00021   2.61842
    R9        2.65222  -0.00011   0.00030  -0.00029   0.00004   2.65226
   R10        2.66365   0.00004   0.00007  -0.00033  -0.00019   2.66345
   R11        2.03700  -0.00003  -0.00011   0.00012   0.00001   2.03701
   R12        2.57416   0.00011   0.00014   0.00000   0.00022   2.57438
   R13        1.91717  -0.00004  -0.00005   0.00003  -0.00002   1.91715
   R14        2.55256  -0.00007   0.00002   0.00023   0.00027   2.55283
   R15        2.03829  -0.00004  -0.00009   0.00004  -0.00005   2.03824
   R16        3.83282   0.00017  -0.00028   0.00121   0.00106   3.83388
   R17        2.91580   0.00024   0.00083   0.00025   0.00099   2.91679
   R18        2.07399  -0.00024  -0.00066   0.00025  -0.00038   2.07361
   R19        2.07383  -0.00032  -0.00081   0.00041  -0.00042   2.07340
   R20        2.06795   0.00005   0.00016   0.00004   0.00021   2.06817
   R21        2.84356   0.00039   0.00133  -0.00004   0.00132   2.84487
   R22        2.07911  -0.00035  -0.00060   0.00017  -0.00043   2.07868
   R23        2.07887  -0.00029  -0.00088   0.00028  -0.00061   2.07826
   R24        2.61629   0.00044   0.00120  -0.00006   0.00127   2.61756
   R25        2.65527  -0.00040  -0.00109   0.00021  -0.00094   2.65433
   R26        2.66695  -0.00008  -0.00014   0.00028   0.00022   2.66717
   R27        2.03613  -0.00014  -0.00031   0.00027  -0.00004   2.03609
   R28        2.57704  -0.00011  -0.00011  -0.00030  -0.00050   2.57653
   R29        1.91809  -0.00006  -0.00007   0.00008   0.00001   1.91810
   R30        2.54930  -0.00020  -0.00024   0.00029   0.00006   2.54936
   R31        2.03811  -0.00013  -0.00032   0.00021  -0.00011   2.03800
   R32        3.83407  -0.00003  -0.00101  -0.00033  -0.00127   3.83279
   R33        1.84635  -0.00012  -0.00018  -0.00004  -0.00022   1.84613
   R34        1.84550  -0.00017  -0.00010   0.00006  -0.00004   1.84546
   R35        3.91134   0.00011   0.00418  -0.00118   0.00300   3.91433
   R36        2.07330  -0.00004  -0.00008   0.00014   0.00005   2.07335
   R37        2.07453  -0.00004  -0.00002   0.00002  -0.00002   2.07451
   R38        2.07038  -0.00004   0.00001  -0.00005   0.00001   2.07039
   R39        2.91338   0.00005   0.00014   0.00020   0.00032   2.91369
   R40        2.07785  -0.00010  -0.00037   0.00016  -0.00022   2.07763
   R41        2.07582  -0.00003   0.00023  -0.00022   0.00001   2.07583
   R42        2.95436  -0.00011  -0.00021  -0.00030  -0.00058   2.95379
   R43        2.07458  -0.00001  -0.00026   0.00026   0.00000   2.07458
   R44        2.06918  -0.00001   0.00010  -0.00002   0.00007   2.06925
   R45        2.86122   0.00013   0.00040   0.00018   0.00057   2.86179
   R46        2.44118   0.00013  -0.00043   0.00034  -0.00010   2.44108
   R47        2.54161  -0.00011   0.00015  -0.00015   0.00000   2.54161
   R48        3.74258   0.00005   0.00022  -0.00022  -0.00001   3.74257
   R49        1.91815   0.00002   0.00007  -0.00003   0.00004   1.91820
   R50        1.91661  -0.00002  -0.00009   0.00003  -0.00007   1.91654
    A1        1.94563  -0.00001  -0.00014   0.00051   0.00034   1.94597
    A2        1.91461   0.00001   0.00026  -0.00052  -0.00024   1.91437
    A3        1.95827  -0.00002   0.00043   0.00004   0.00047   1.95874
    A4        1.88471  -0.00001  -0.00020  -0.00006  -0.00026   1.88445
    A5        1.89028   0.00003   0.00006   0.00038   0.00041   1.89069
    A6        1.86725   0.00000  -0.00045  -0.00037  -0.00079   1.86647
    A7        1.97954   0.00014   0.00101   0.00001   0.00133   1.98087
    A8        1.91407  -0.00007  -0.00075   0.00045  -0.00036   1.91372
    A9        1.91007  -0.00005   0.00010  -0.00012  -0.00014   1.90993
   A10        1.88802   0.00000  -0.00009  -0.00008  -0.00025   1.88776
   A11        1.91281  -0.00006  -0.00039  -0.00035  -0.00083   1.91198
   A12        1.85513   0.00004   0.00004   0.00009   0.00018   1.85530
   A13        2.31000  -0.00004   0.00031  -0.00064  -0.00037   2.30964
   A14        2.14584   0.00009   0.00004   0.00024   0.00037   2.14621
   A15        1.82733  -0.00005  -0.00036   0.00041   0.00000   1.82732
   A16        1.91329   0.00004   0.00024  -0.00017   0.00013   1.91342
   A17        2.23487  -0.00002   0.00023   0.00001   0.00020   2.23507
   A18        2.13502  -0.00002  -0.00046   0.00015  -0.00034   2.13468
   A19        1.91323   0.00003   0.00029  -0.00041  -0.00010   1.91313
   A20        2.18153  -0.00005  -0.00041   0.00008  -0.00034   2.18118
   A21        2.18840   0.00002   0.00012   0.00033   0.00044   2.18883
   A22        1.91071   0.00003  -0.00022   0.00026   0.00006   1.91077
   A23        2.16733   0.00001   0.00047  -0.00027   0.00019   2.16752
   A24        2.20514  -0.00003  -0.00024   0.00001  -0.00024   2.20490
   A25        1.86022  -0.00004   0.00005  -0.00009  -0.00009   1.86013
   A26        2.21806   0.00017   0.00295   0.00201   0.00489   2.22294
   A27        2.20452  -0.00012  -0.00291  -0.00182  -0.00463   2.19989
   A28        1.94558   0.00008   0.00007   0.00004   0.00011   1.94569
   A29        1.94638  -0.00007   0.00003  -0.00022  -0.00017   1.94621
   A30        1.91590   0.00009   0.00075  -0.00055   0.00020   1.91610
   A31        1.90018  -0.00004  -0.00039  -0.00004  -0.00043   1.89975
   A32        1.87741  -0.00009   0.00024   0.00010   0.00031   1.87771
   A33        1.87579   0.00004  -0.00072   0.00071   0.00000   1.87579
   A34        1.97168   0.00023   0.00131  -0.00014   0.00127   1.97296
   A35        1.90893  -0.00004  -0.00076   0.00044  -0.00038   1.90855
   A36        1.91007  -0.00013  -0.00016  -0.00045  -0.00060   1.90947
   A37        1.90575  -0.00006  -0.00038   0.00053   0.00013   1.90587
   A38        1.90687  -0.00002   0.00058  -0.00071  -0.00017   1.90670
   A39        1.85701   0.00001  -0.00072   0.00036  -0.00035   1.85667
   A40        2.30524   0.00019   0.00012   0.00038   0.00070   2.30594
   A41        2.15133  -0.00005   0.00027  -0.00053  -0.00047   2.15086
   A42        1.82660  -0.00014  -0.00040   0.00016  -0.00023   1.82638
   A43        1.91364   0.00001   0.00018  -0.00048  -0.00035   1.91329
   A44        2.23492   0.00006   0.00042   0.00023   0.00068   2.23560
   A45        2.13438  -0.00007  -0.00054   0.00026  -0.00025   2.13413
   A46        1.91320   0.00009   0.00031   0.00029   0.00061   1.91381
   A47        2.18386  -0.00010  -0.00053  -0.00005  -0.00058   2.18328
   A48        2.18613   0.00001   0.00022  -0.00024  -0.00003   2.18610
   A49        1.91023   0.00016   0.00039  -0.00047  -0.00001   1.91022
   A50        2.16796  -0.00007  -0.00031   0.00026  -0.00009   2.16787
   A51        2.20500  -0.00009  -0.00008   0.00021   0.00010   2.20510
   A52        1.86111  -0.00013  -0.00048   0.00049  -0.00002   1.86109
   A53        2.16681  -0.00012   0.00000  -0.00018   0.00018   2.16699
   A54        2.25523   0.00025   0.00054  -0.00028  -0.00013   2.25511
   A55        1.94693   0.00000  -0.00119   0.00050  -0.00074   1.94619
   A56        2.08111   0.00000   0.00456   0.00042   0.00494   2.08605
   A57        2.24344   0.00001  -0.00138  -0.00188  -0.00330   2.24013
   A58        1.88430   0.00000  -0.00002   0.00013   0.00013   1.88442
   A59        1.87802  -0.00002  -0.00014   0.00007  -0.00010   1.87792
   A60        1.94367  -0.00001  -0.00035   0.00021  -0.00013   1.94354
   A61        1.88175  -0.00004  -0.00024  -0.00006  -0.00031   1.88144
   A62        1.94674   0.00002   0.00025  -0.00020   0.00008   1.94682
   A63        1.92671   0.00004   0.00048  -0.00015   0.00031   1.92702
   A64        1.92027   0.00002  -0.00031   0.00028   0.00002   1.92028
   A65        1.91085  -0.00001  -0.00001  -0.00062  -0.00058   1.91027
   A66        1.94278  -0.00006  -0.00036   0.00005  -0.00045   1.94233
   A67        1.86200   0.00000   0.00056  -0.00024   0.00030   1.86230
   A68        1.91076   0.00002  -0.00014   0.00046   0.00036   1.91112
   A69        1.91545   0.00004   0.00030   0.00006   0.00039   1.91584
   A70        1.90034  -0.00011  -0.00026   0.00009  -0.00023   1.90011
   A71        1.91331  -0.00009   0.00008  -0.00007  -0.00003   1.91328
   A72        1.96010   0.00046   0.00120   0.00170   0.00305   1.96315
   A73        1.87889   0.00005  -0.00017  -0.00029  -0.00045   1.87844
   A74        1.91381  -0.00016  -0.00040  -0.00082  -0.00128   1.91253
   A75        1.89569  -0.00017  -0.00049  -0.00069  -0.00122   1.89447
   A76        2.14029   0.00006   0.00040  -0.00026   0.00012   2.14041
   A77        2.06226   0.00005  -0.00039   0.00066   0.00027   2.06253
   A78        2.08022  -0.00011   0.00000  -0.00035  -0.00033   2.07989
   A79        2.11067  -0.00003  -0.00035  -0.00013  -0.00048   2.11019
   A80        2.11722   0.00001  -0.00002   0.00030   0.00027   2.11749
   A81        2.05526   0.00001   0.00036  -0.00016   0.00020   2.05546
   A82        1.93173  -0.00009  -0.00128  -0.00022  -0.00108   1.93065
   A83        1.90987  -0.00003  -0.00367  -0.00020  -0.00416   1.90571
   A84        2.07734  -0.00020  -0.00252  -0.00327  -0.00580   2.07154
   A85        1.89664   0.00014   0.00210  -0.00037   0.00169   1.89833
   A86        2.01648   0.00019   0.00302   0.00357   0.00632   2.02280
   A87        1.59277   0.00004   0.00296   0.00056   0.00361   1.59638
   A88        2.78861   0.00008   0.00663   0.00284   0.00913   2.79774
   A89        3.52215  -0.00006   0.00000   0.00242   0.00229   3.52444
    D1       -1.01540  -0.00002   0.00252   0.00046   0.00299  -1.01241
    D2        1.09735   0.00002   0.00256   0.00070   0.00331   1.10065
    D3        3.12602  -0.00001   0.00224   0.00100   0.00324   3.12926
    D4       -3.10208  -0.00001   0.00269   0.00056   0.00325  -3.09883
    D5       -0.98934   0.00002   0.00273   0.00079   0.00357  -0.98576
    D6        1.03934   0.00000   0.00241   0.00109   0.00350   1.04284
    D7        1.10822  -0.00001   0.00281   0.00134   0.00410   1.11232
    D8       -3.06222   0.00003   0.00284   0.00158   0.00442  -3.05780
    D9       -1.03354   0.00001   0.00253   0.00188   0.00435  -1.02920
   D10        2.17366   0.00000   0.01261   0.01341   0.02610   2.19976
   D11       -0.96155   0.00003   0.01342   0.01089   0.02433  -0.93722
   D12        0.04633   0.00000   0.01296   0.01288   0.02586   0.07219
   D13       -3.08889   0.00003   0.01377   0.01036   0.02409  -3.06480
   D14       -1.96927  -0.00001   0.01316   0.01300   0.02623  -1.94304
   D15        1.17870   0.00002   0.01397   0.01048   0.02446   1.20317
   D16       -3.13306   0.00004   0.00086  -0.00259  -0.00188  -3.13494
   D17        0.01225   0.00002   0.00041  -0.00063  -0.00024   0.01201
   D18        0.00300   0.00001   0.00016  -0.00041  -0.00035   0.00265
   D19       -3.13488   0.00000  -0.00029   0.00156   0.00130  -3.13358
   D20        3.13426  -0.00003  -0.00029   0.00141   0.00123   3.13549
   D21        0.00065  -0.00002   0.00085   0.00121   0.00211   0.00276
   D22       -0.00246  -0.00001   0.00033  -0.00051  -0.00012  -0.00258
   D23       -3.13606   0.00000   0.00147  -0.00071   0.00076  -3.13531
   D24       -0.00249  -0.00001  -0.00059   0.00118   0.00069  -0.00180
   D25       -3.11522  -0.00006  -0.00375  -0.00269  -0.00629  -3.12151
   D26        3.13564   0.00001  -0.00017  -0.00066  -0.00084   3.13480
   D27        0.02291  -0.00004  -0.00333  -0.00452  -0.00782   0.01508
   D28        0.00099   0.00001  -0.00071   0.00128   0.00056   0.00156
   D29        3.13909   0.00002   0.00195  -0.00033   0.00154   3.14063
   D30        3.13456   0.00000  -0.00186   0.00148  -0.00032   3.13424
   D31       -0.01052   0.00001   0.00080  -0.00014   0.00065  -0.00987
   D32        0.00089   0.00000   0.00079  -0.00149  -0.00076   0.00013
   D33        3.11392   0.00005   0.00408   0.00242   0.00630   3.12022
   D34       -3.13712  -0.00001  -0.00195   0.00017  -0.00176  -3.13887
   D35       -0.02409   0.00004   0.00134   0.00408   0.00530  -0.01879
   D36       -2.56247   0.00013  -0.00199   0.00060  -0.00152  -2.56400
   D37        1.63099   0.00004  -0.00155   0.00132  -0.00031   1.63068
   D38       -0.16401   0.00010  -0.00158   0.00236   0.00071  -0.16329
   D39        0.61344   0.00008  -0.00585  -0.00403  -0.00991   0.60353
   D40       -1.47628  -0.00002  -0.00541  -0.00331  -0.00869  -1.48498
   D41        3.01191   0.00005  -0.00544  -0.00228  -0.00768   3.00423
   D42       -1.06473   0.00001  -0.00340   0.00405   0.00061  -1.06412
   D43        3.09200  -0.00004  -0.00327   0.00315  -0.00014   3.09186
   D44        1.06397   0.00005  -0.00188   0.00272   0.00084   1.06481
   D45        1.06317  -0.00004  -0.00383   0.00387   0.00001   1.06319
   D46       -1.06328  -0.00009  -0.00370   0.00296  -0.00074  -1.06401
   D47       -3.09130   0.00000  -0.00232   0.00254   0.00024  -3.09107
   D48        3.14006   0.00002  -0.00423   0.00425   0.00003   3.14009
   D49        1.01361  -0.00003  -0.00409   0.00335  -0.00072   1.01289
   D50       -1.01442   0.00006  -0.00271   0.00293   0.00025  -1.01417
   D51       -0.02516  -0.00004  -0.03456  -0.00279  -0.03729  -0.06246
   D52        3.12247  -0.00009  -0.03244  -0.00543  -0.03780   3.08467
   D53        2.10308   0.00002  -0.03491  -0.00193  -0.03683   2.06625
   D54       -1.03247  -0.00003  -0.03279  -0.00458  -0.03734  -1.06981
   D55       -2.15567  -0.00002  -0.03565  -0.00160  -0.03726  -2.19293
   D56        0.99197  -0.00006  -0.03354  -0.00425  -0.03777   0.95419
   D57       -3.13535  -0.00010   0.00050  -0.00210  -0.00153  -3.13689
   D58       -0.01750  -0.00006   0.00340  -0.00137   0.00204  -0.01546
   D59        0.00102  -0.00006  -0.00133   0.00018  -0.00109  -0.00008
   D60        3.11887  -0.00002   0.00157   0.00092   0.00248   3.12135
   D61        3.13578   0.00008  -0.00114   0.00237   0.00117   3.13694
   D62       -0.00647   0.00005  -0.00108   0.00155   0.00045  -0.00602
   D63       -0.00118   0.00004   0.00047   0.00034   0.00077  -0.00041
   D64        3.13976   0.00002   0.00054  -0.00049   0.00005   3.13981
   D65       -0.00050   0.00005   0.00171  -0.00064   0.00103   0.00053
   D66       -3.13419  -0.00008  -0.00358  -0.00469  -0.00834   3.14065
   D67       -3.11998   0.00001  -0.00100  -0.00133  -0.00231  -3.12229
   D68        0.02952  -0.00012  -0.00629  -0.00538  -0.01168   0.01783
   D69        0.00092  -0.00002   0.00059  -0.00076  -0.00015   0.00076
   D70       -3.14056  -0.00001  -0.00206   0.00086  -0.00117   3.14145
   D71       -3.14002   0.00001   0.00052   0.00006   0.00057  -3.13945
   D72        0.00169   0.00002  -0.00213   0.00168  -0.00045   0.00124
   D73       -0.00026  -0.00002  -0.00139   0.00085  -0.00053  -0.00078
   D74        3.13290   0.00012   0.00425   0.00518   0.00949  -3.14080
   D75        3.14122  -0.00002   0.00134  -0.00081   0.00052  -3.14145
   D76       -0.00881   0.00011   0.00698   0.00352   0.01053   0.00172
   D77        0.44645   0.00010   0.02022   0.00813   0.02853   0.47499
   D78        2.54410   0.00009   0.01625   0.00752   0.02382   2.56792
   D79       -1.98006   0.00030   0.02229   0.00953   0.03184  -1.94822
   D80       -2.68537  -0.00006   0.01369   0.00312   0.01694  -2.66843
   D81       -0.58772  -0.00007   0.00972   0.00251   0.01222  -0.57550
   D82        1.17131   0.00014   0.01576   0.00452   0.02025   1.19155
   D83       -2.03347  -0.00001  -0.02482   0.00432  -0.02044  -2.05391
   D84        2.13856   0.00003  -0.02234   0.00493  -0.01763   2.12092
   D85        0.08690  -0.00022  -0.02731   0.00095  -0.02621   0.06069
   D86        0.92942   0.00004  -0.01062  -0.00293  -0.01348   0.91594
   D87       -1.18173   0.00009  -0.00815  -0.00231  -0.01068  -1.19241
   D88        3.04979  -0.00016  -0.01311  -0.00630  -0.01925   3.03054
   D89        3.10026   0.00001   0.00138   0.00361   0.00497   3.10524
   D90        1.05926   0.00000   0.00089   0.00410   0.00494   1.06420
   D91       -1.06160   0.00000   0.00076   0.00441   0.00514  -1.05646
   D92       -1.07646   0.00002   0.00128   0.00378   0.00510  -1.07135
   D93       -3.11746   0.00001   0.00079   0.00427   0.00507  -3.11239
   D94        1.04487   0.00001   0.00066   0.00459   0.00527   1.05014
   D95        1.01525   0.00001   0.00147   0.00348   0.00497   1.02022
   D96       -1.02576   0.00001   0.00098   0.00397   0.00494  -1.02082
   D97        3.13657   0.00000   0.00085   0.00429   0.00514  -3.14148
   D98        1.02804  -0.00003  -0.00488   0.00689   0.00199   1.03004
   D99       -1.02323   0.00002  -0.00456   0.00723   0.00268  -1.02055
   D100      -3.13221   0.00000  -0.00479   0.00703   0.00222  -3.12999
   D101      -3.12829  -0.00003  -0.00560   0.00759   0.00196  -3.12633
   D102       1.10362   0.00002  -0.00528   0.00793   0.00265   1.10627
   D103      -1.00536   0.00000  -0.00551   0.00772   0.00219  -1.00317
   D104      -1.09013   0.00000  -0.00484   0.00760   0.00276  -1.08737
   D105      -3.14141   0.00005  -0.00452   0.00794   0.00345  -3.13796
   D106       1.03280   0.00002  -0.00475   0.00774   0.00299   1.03578
   D107       1.82017   0.00006  -0.00643   0.01398   0.00759   1.82776
   D108      -1.29011  -0.00002  -0.00652   0.01196   0.00542  -1.28469
   D109      -2.34780   0.00012  -0.00625   0.01465   0.00845  -2.33935
   D110       0.82511   0.00004  -0.00634   0.01263   0.00628   0.83139
   D111      -0.29893  -0.00001  -0.00697   0.01344   0.00649  -0.29244
   D112       2.87398  -0.00008  -0.00706   0.01142   0.00432   2.87830
   D113      -0.76001  -0.00002  -0.00114   0.00089  -0.00039  -0.76040
   D114       1.44694  -0.00014  -0.00098   0.00132   0.00036   1.44730
   D115      -2.82086   0.00012   0.00449   0.00318   0.00756  -2.81331
   D116       2.48647  -0.00005  -0.00679   0.00029  -0.00661   2.47985
   D117      -1.58977  -0.00017  -0.00664   0.00071  -0.00586  -1.59563
   D118       0.42561   0.00009  -0.00117   0.00257   0.00133   0.42695
   D119       3.10852   0.00006  -0.00108   0.00370   0.00264   3.11116
   D120      -0.02458   0.00008   0.00090   0.00244   0.00337  -0.02121
   D121      -0.00286  -0.00002  -0.00118   0.00175   0.00054  -0.00232
   D122      -3.13596   0.00000   0.00081   0.00049   0.00126  -3.13469
         Item               Value     Threshold  Converged?
 Maximum Force            0.000465     0.000450     NO 
 RMS     Force            0.000101     0.000300     YES
 Maximum Displacement     0.108709     0.001800     NO 
 RMS     Displacement     0.019562     0.001200     NO 
 Predicted change in Energy=-3.680596D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062116    3.307755    1.827579
      2          6           0       -4.097941    2.505151    0.500910
      3          6           0       -2.736945    2.090836    0.013969
      4          6           0       -2.206177    0.859880   -0.336654
      5          7           0       -1.683325    2.999109   -0.172537
      6          6           0       -0.578182    2.333820   -0.610616
      7          7           0       -0.860102    1.017510   -0.723639
      8          6           0        4.112072    2.286946    2.563087
      9          6           0        4.903984    1.500403    1.496965
     10          6           0        4.018482    0.830423    0.480419
     11          6           0        2.641220    0.738252    0.365070
     12          7           0        4.515763    0.114985   -0.621300
     13          6           0        3.477331   -0.378220   -1.354365
     14          7           0        2.310997   -0.016201   -0.781150
     15          1           0       -3.578358    2.737556    2.629041
     16          1           0       -5.083556    3.538756    2.146523
     17          1           0       -3.536180    4.265936    1.719443
     18          1           0       -4.702833    1.601608    0.633296
     19          1           0       -4.599977    3.101774   -0.274018
     20          1           0       -2.697552   -0.099546   -0.338318
     21          1           0       -1.738174    3.997060    0.001583
     22          1           0        0.366351    2.806165   -0.829951
     23          1           0        3.516665    3.089761    2.110251
     24          1           0        3.444648    1.629823    3.134555
     25          1           0        4.804945    2.749291    3.272972
     26          1           0        5.525827    0.740055    1.992100
     27          1           0        5.597568    2.180553    0.981378
     28          1           0        1.890530    1.140742    1.024899
     29          1           0        5.499012   -0.013347   -0.838116
     30          1           0        3.593403   -0.964607   -2.252007
     31          8           0        0.357846   -0.507531   -3.436574
     32          1           0        0.055063   -1.324839   -3.877846
     33          1           0        0.476160    0.221548   -4.075437
     34          6           0       -2.877927   -3.551939    2.497947
     35          1           0       -2.372663   -4.325131    3.090116
     36          1           0       -2.654018   -2.577641    2.951530
     37          1           0       -3.956950   -3.721279    2.583822
     38          6           0       -2.441718   -3.602078    1.019928
     39          1           0       -2.987788   -2.844037    0.440324
     40          1           0       -2.708142   -4.578435    0.592836
     41          6           0       -0.903992   -3.362885    0.873668
     42          1           0       -0.368991   -4.134090    1.443080
     43          1           0       -0.640526   -2.390806    1.303403
     44          6           0       -0.448434   -3.390566   -0.570314
     45          8           0       -0.147025   -2.319409   -1.226380
     46          7           0       -0.390284   -4.580148   -1.195159
     47          1           0       -0.115923   -4.643953   -2.170359
     48          1           0       -0.625611   -5.440917   -0.713205
     49         30           0        0.412918   -0.424986   -1.367575
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550970   0.000000
     3  C    2.554633   1.503688   0.000000
     4  C    3.757726   2.643331   1.385606   0.000000
     5  N    3.123200   2.554975   1.403518   2.208305   0.000000
     6  C    4.362470   3.695071   2.260400   2.213125   1.362301
     7  N    4.691143   3.767783   2.284433   1.409440   2.215433
     8  C    8.270452   8.467851   7.310643   7.096850   6.448058
     9  C    9.152419   9.112425   7.805875   7.370673   6.958879
    10  C    8.558509   8.287427   6.887816   6.278125   6.135157
    11  C    7.326390   6.968261   5.556745   4.899435   4.909397
    12  N    9.474745   9.009336   7.543827   6.769074   6.851879
    13  C    8.975213   8.315083   6.825379   5.905158   6.279764
    14  N    7.646615   7.005381   5.527525   4.622764   5.041538
    15  H    1.096125   2.202934   2.822202   3.768806   3.392404
    16  H    1.094726   2.178949   3.485806   4.649931   4.151004
    17  H    1.098368   2.213766   2.877235   4.194957   2.935560
    18  H    2.178937   1.095359   2.118401   2.779255   3.423421
    19  H    2.179090   1.099325   2.139117   3.280289   2.920223
    20  H    4.261789   3.074059   2.218880   1.077938   3.264629
    21  H    3.034817   2.836128   2.152066   3.189879   1.014511
    22  H    5.188967   4.668158   3.294593   3.263321   2.161155
    23  H    7.587183   7.804740   6.670824   6.611402   5.679721
    24  H    7.802253   8.036973   6.939935   6.676371   6.253632
    25  H    9.001434   9.327663   8.242255   8.108951   7.350618
    26  H    9.927175   9.897278   8.602965   8.075972   7.858807
    27  H    9.761975   9.712832   8.390950   8.023704   7.417072
    28  H    6.385471   6.164249   4.830961   4.326167   4.202359
    29  H   10.466652  10.011859   8.543104   7.770709   7.816895
    30  H    9.669699   8.875502   7.385370   6.374359   6.919472
    31  O    7.861538   6.665889   5.313708   4.248945   5.207383
    32  H    8.424012   7.147711   5.882888   4.735636   5.953809
    33  H    8.060163   6.861501   5.526439   4.645524   5.254603
    34  C    6.993361   6.493453   6.166922   5.286810   7.174594
    35  H    7.918914   7.505552   7.124605   6.217299   8.047645
    36  H    6.154988   5.824535   5.516413   4.777998   6.465460
    37  H    7.070381   6.567102   6.470953   5.708013   7.611209
    38  C    7.143093   6.349070   5.788642   4.669568   6.750763
    39  H    6.397125   5.463508   4.959604   3.864404   6.018271
    40  H    8.096284   7.219222   6.694407   5.539963   7.684739
    41  C    7.441850   6.691345   5.817377   4.581737   6.494373
    42  H    8.316734   7.672826   6.811701   5.610922   7.431031
    43  H    6.667506   6.047157   5.112996   3.963333   5.684806
    44  C    7.979730   7.016117   5.968621   4.605492   6.520056
    45  O    7.504637   6.470675   5.262738   3.890963   5.635373
    46  N    9.210771   8.174645   7.174317   5.799000   7.756471
    47  H    9.735790   8.608242   7.549730   6.166345   8.053846
    48  H    9.736755   8.756205   7.855813   6.506921   8.523210
    49  Zn   6.645923   5.694277   4.261416   3.094081   4.188888
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350899   0.000000
     8  C    5.663309   6.093977   0.000000
     9  C    5.932169   6.195883   1.543499   0.000000
    10  C    4.957810   5.028453   2.543172   1.505441   0.000000
    11  C    3.723217   3.677299   3.064823   2.642378   1.385154
    12  N    5.556223   5.452059   3.875655   2.560692   1.404609
    13  C    4.935130   4.599914   4.780422   3.700628   2.262763
    14  N    3.728140   3.335826   4.442103   3.770077   2.285571
    15  H    4.433897   4.646282   7.703903   8.646518   8.121928
    16  H    5.417756   5.694916   9.289786  10.214096   9.641476
    17  H    4.232257   4.866448   7.945055   8.884483   8.391117
    18  H    4.369920   4.116919   9.049660   9.646093   8.756679
    19  H    4.108271   4.304995   9.198528   9.799288   8.944610
    20  H    3.238386   2.184606   7.777176   7.981945   6.829369
    21  H    2.118192   3.189777   6.611443   7.251739   6.587561
    22  H    1.078591   2.171354   5.080623   5.263998   4.354158
    23  H    4.974167   5.610815   1.097307   2.197006   2.830686
    24  H    5.541217   5.813043   1.097197   2.197297   2.830682
    25  H    6.650783   7.145958   1.094427   2.173414   3.478351
    26  H    6.824452   6.944949   2.172003   1.099989   2.136688
    27  H    6.379485   6.779474   2.172515   1.099769   2.137130
    28  H    3.192630   3.261679   2.935141   3.071336   2.218318
    29  H    6.518683   6.443144   4.333950   2.845715   2.154635
    30  H    5.565600   5.108660   5.833245   4.674258   3.296813
    31  O    4.115272   3.342030   7.609155   7.002783   5.525686
    32  H    4.945865   4.033999   8.425552   7.770625   6.272824
    33  H    4.192650   3.695092   7.845746   7.231373   5.802982
    34  C    7.042312   5.943912   9.108069   9.332003   8.416411
    35  H    7.826698   6.736198   9.276265   9.456456   8.616088
    36  H    6.412521   5.445190   8.342366   8.710316   7.889457
    37  H    7.634444   6.556362  10.060235  10.342310   9.420712
    38  C    6.431666   5.184797   8.945060   8.956686   7.853172
    39  H    5.806969   4.559978   9.013386   9.070321   7.911452
    40  H    7.332414   6.038456   9.875761   9.783363   8.632256
    41  C    5.895906   4.662743   7.741810   7.600833   6.478366
    42  H    6.789352   5.610244   7.909744   7.717169   6.695000
    43  H    5.097985   3.971615   6.786410   6.776472   5.723633
    44  C    5.725999   4.429911   7.927835   7.539470   6.234912
    45  O    4.713555   3.449094   7.329289   6.893495   5.494184
    46  N    6.941178   5.637094   9.030648   8.499995   7.177677
    47  H    7.164901   5.890583   9.397809   8.740815   7.354503
    48  H    7.775558   6.462690   9.638443   9.145666   7.894431
    49  Zn   3.027586   2.028800   6.040565   5.664132   4.241607
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208008   0.000000
    13  C    2.214057   1.363443   0.000000
    14  N    1.411406   2.214442   1.349062   0.000000
    15  H    6.914183   9.108095   8.680918   7.341463   0.000000
    16  H    8.407648  10.560775  10.044287   8.711395   1.772108
    17  H    7.241488   9.356455   8.955770   7.666755   1.779071
    18  H    7.399489   9.421601   8.647867   7.335651   2.556916
    19  H    7.643926   9.598866   8.861175   7.598718   3.099050
    20  H    5.449692   7.222050   6.264119   5.028777   4.198831
    21  H    5.470926   7.387165   6.941409   5.754538   3.446181
    22  H    3.298389   4.950112   4.482579   3.427795   5.246910
    23  H    3.056412   4.160392   4.902245   4.411444   7.122678
    24  H    3.018351   4.189089   4.917694   4.396283   7.127779
    25  H    4.145102   4.710472   5.740743   5.504873   8.408005
    26  H    3.311826   2.870680   4.079915   4.312537   9.342478
    27  H    3.346650   2.829390   4.061825   4.328254   9.339308
    28  H    1.077454   3.264046   3.238222   2.185663   5.918769
    29  H    3.190538   1.015016   2.118216   3.188525  10.098876
    30  H    3.264272   2.162284   1.078463   2.169668   9.432115
    31  O    4.606329   5.059798   3.752799   3.332788   7.925653
    32  H    5.380231   5.707541   4.356140   4.048616   8.487897
    33  H    4.967149   5.316089   4.095239   3.778290   8.229182
    34  C    7.308618   8.822851   8.080972   7.083704   6.329734
    35  H    7.629072   8.996646   8.339900   7.449177   7.179682
    36  H    6.761987   8.451101   7.808433   6.719021   5.404601
    37  H    8.267172   9.837510   9.052839   8.021085   6.470079
    38  C    6.715919   8.057092   7.146024   6.220184   6.638686
    39  H    6.672645   8.135486   7.148351   6.129093   6.024403
    40  H    7.545509   8.699834   7.726155   6.920518   7.643764
    41  C    5.444863   6.610919   5.750508   4.926954   6.888320
    42  H    5.827796   6.795376   6.060236   5.393195   7.676331
    43  H    4.630479   6.047379   5.298205   4.323841   6.057084
    44  C    5.240997   6.077396   5.010049   4.364087   7.588556
    45  O    4.433545   5.294713   4.113460   3.397774   7.225733
    46  N    6.317413   6.814901   5.713141   5.319580   8.850825
    47  H    6.557314   6.819061   5.636825   5.407026   9.460939
    48  H    7.072269   7.570351   6.547986   6.168940   9.315403
    49  Zn   3.052952   4.204977   3.064798   2.028227   6.473400
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762259   0.000000
    18  H    2.487438   3.104744   0.000000
    19  H    2.506755   2.541815   1.756217   0.000000
    20  H    5.010458   4.898480   2.803411   3.724488   0.000000
    21  H    4.000299   2.501233   3.863477   3.011214   4.221151
    22  H    6.252805   4.884679   5.411901   5.006082   4.251159
    23  H    8.612009   7.160918   8.482697   8.459596   7.401598
    24  H    8.794913   7.594972   8.522825   8.860080   7.264860
    25  H    9.983716   8.619050   9.933927  10.057730   8.800269
    26  H   10.973403   9.727597  10.354425  10.641660   8.588348
    27  H   10.829990   9.397815  10.322529  10.315746   8.703417
    28  H    7.459651   6.300668   6.621042   6.903588   4.944408
    29  H   11.554923  10.319305  10.433157  10.583561   8.212240
    30  H   10.719933   9.693397   9.150845   9.358385   6.632243
    31  O    8.783637   8.033302   6.828088   6.899917   4.370480
    32  H    9.292631   8.688121   7.179978   7.365588   4.648278
    33  H    8.979260   8.126290   7.134333   6.965175   4.913411
    34  C    7.434128   7.884069   5.776353   7.410881   4.471684
    35  H    8.371381   8.777183   6.825825   8.452056   5.451172
    36  H    6.630309   7.009336   5.199805   6.815179   4.118974
    37  H    7.359931   8.044862   5.717868   7.425281   4.820990
    38  C    7.696755   7.974510   5.686868   7.160587   3.765370
    39  H    6.931336   7.244901   4.768897   6.201783   2.867535
    40  H    8.599147   8.954205   6.494102   7.957141   4.574670
    41  C    8.168328   8.114349   6.255811   7.534541   3.916012
    42  H    9.032969   8.981531   7.234374   8.556132   4.987296
    43  H    7.457283   7.271184   5.735046   6.952262   3.489481
    44  C    8.768185   8.567333   6.668613   7.711912   3.992890
    45  O    8.370419   7.970634   6.291912   7.079901   3.495945
    46  N    9.955413   9.830807   7.755993   8.808061   5.112089
    47  H   10.500933  10.306059   8.240586   9.148724   5.538305
    48  H   10.425250  10.421716   8.248270   9.432181   5.741404
    49  Zn   7.633568   6.865115   5.855039   6.225996   3.292462
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557089   0.000000
    23  H    5.734370   4.318530   0.000000
    24  H    6.502382   5.155290   1.784882   0.000000
    25  H    7.421005   6.044694   1.768475   1.767137   0.000000
    26  H    8.205848   6.233216   3.093834   2.535388   2.489444
    27  H    7.620552   5.571171   2.535976   3.094275   2.490606
    28  H    4.730034   2.921854   2.760612   2.665545   4.016848
    29  H    8.316568   5.856101   4.717186   4.764717   5.001493
    30  H    7.623812   5.162832   5.955928   5.980656   6.766554
    31  O    6.041983   4.216057   7.327067   7.568115   8.683408
    32  H    6.825561   5.143127   8.205406   8.330251   9.502321
    33  H    5.981627   4.150359   7.465524   7.923330   8.895334
    34  C    8.032326   7.875642   9.227855   8.199445   9.966578
    35  H    8.899464   8.586297   9.519713   8.324936  10.079629
    36  H    7.264134   7.239309   8.420482   7.411476   9.171458
    37  H    8.435857   8.541212  10.122720   9.149932  10.913936
    38  C    7.699279   7.236911   9.026175   8.154370   9.895969
    39  H    6.968116   6.692431   8.961391   8.285562  10.001794
    40  H    8.650406   8.124601   9.992597   9.102726  10.831674
    41  C    7.458229   6.524820   7.918838   6.996386   8.700995
    42  H    8.370674   7.339928   8.229670   7.115310   8.803355
    43  H    6.610930   5.707321   6.926028   6.017244   7.742929
    44  C    7.521138   6.255459   8.056183   7.354349   8.947998
    45  O    6.628531   5.166451   7.335861   6.893063   8.393920
    46  N    8.764559   7.433942   9.220493   8.486275  10.033706
    47  H    9.056276   7.585087   9.556655   8.954331  10.416566
    48  H    9.530169   8.307345   9.894585   9.020401  10.604718
    49  Zn   5.104536   3.275904   5.837977   5.803689   7.134466
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761176   0.000000
    28  H    3.783042   3.850355   0.000000
    29  H    2.928900   2.851923   4.221834   0.000000
    30  H    4.965136   4.935938   4.250927   2.556429   0.000000
    31  O    7.598355   7.361982   4.997066   5.781677   3.475765
    32  H    8.285488   8.162058   5.786618   6.371542   3.910622
    33  H    7.910941   7.459082   5.372038   5.980340   3.801192
    34  C    9.449877  10.343862   6.850498   9.686282   8.434125
    35  H    9.447109  10.502156   7.232959   9.797231   8.684776
    36  H    8.879047   9.726797   6.179903   9.349273   8.289086
    37  H   10.496509  11.344085   7.762894  10.717912   9.380422
    38  C    9.125843   9.903052   6.423608   8.909911   7.354216
    39  H    9.366716   9.962308   6.325993   9.037311   7.354793
    40  H    9.901642  10.715395   7.351425   9.499738   7.801433
    41  C    7.708928   8.544682   5.302347   7.426174   5.978975
    42  H    7.668611   8.699869   5.753623   7.524483   6.276931
    43  H    6.949856   7.740468   4.353808   6.923319   5.709741
    44  C    7.701934   8.366556   5.343053   6.844665   5.004979
    45  O    7.204179   7.623924   4.603536   6.111171   4.108309
    46  N    8.571088   9.289713   6.546706   7.461029   5.482593
    47  H    8.839850   9.441997   6.906391   7.398978   5.225261
    48  H    9.130349   9.984306   7.257425   8.184444   6.340768
    49  Zn   6.227887   6.259953   3.218506   5.130119   3.344981
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976930   0.000000
    33  H    0.976575   1.614830   0.000000
    34  C    7.413312   7.362958   8.288455   0.000000
    35  H    8.039119   7.965432   8.951716   1.097170   0.000000
    36  H    7.359657   7.453121   8.186069   1.097784   1.775412
    37  H    8.074083   7.974480   8.918749   1.095601   1.769446
    38  C    6.105259   5.950456   7.006916   1.541860   2.193913
    39  H    5.628754   5.496681   6.464429   2.178762   3.097324
    40  H    6.496821   6.181277   7.414336   2.170707   2.532413
    41  C    5.321980   5.258355   6.264712   2.563288   2.827641
    42  H    6.123010   6.031912   7.080953   2.783236   2.600754
    43  H    5.197197   5.335305   6.083034   2.789468   3.151865
    44  C    4.144566   3.931985   5.117434   3.916977   4.239672
    45  O    2.902198   2.839063   3.868067   4.779913   5.254381
    46  N    4.708487   4.241719   5.665951   4.569969   4.728472
    47  H    4.351753   3.736478   5.258610   5.533014   5.732985
    48  H    5.720334   5.236446   6.676976   4.353465   4.331561
    49  Zn   2.071377   2.690586   2.784694   5.962362   6.545349
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772216   0.000000
    38  C    2.196731   2.180803   0.000000
    39  H    2.547258   2.510659   1.099435   0.000000
    40  H    3.093468   2.501652   1.098482   1.763405   0.000000
    41  C    2.827846   3.517617   1.563076   2.190707   2.193487
    42  H    3.149493   3.787500   2.181351   3.086722   2.528237
    43  H    2.608712   3.795827   2.189025   2.541645   3.092840
    44  C    4.234245   4.729443   2.558669   2.787185   2.805393
    45  O    4.879204   5.567622   3.457854   3.335127   3.869375
    46  N    5.131233   5.266826   3.173580   3.526459   2.927353
    47  H    6.078266   6.181186   4.083229   4.278197   3.789345
    48  H    5.073762   4.992530   3.111804   3.695171   2.605101
    49  Zn   5.717927   6.750914   4.893161   4.548088   5.552960
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097822   0.000000
    43  H    1.095000   1.769825   0.000000
    44  C    1.514392   2.147765   2.132425   0.000000
    45  O    2.464152   3.235484   2.578458   1.291762   0.000000
    46  N    2.454723   2.675766   3.331464   1.344960   2.274003
    47  H    3.395333   3.657997   4.173596   2.059535   2.509097
    48  H    2.629425   2.534406   3.656516   2.062946   3.199407
    49  Zn   3.922840   4.718964   3.479701   3.189391   1.980482
                   46         47         48         49
    46  N    0.000000
    47  H    1.015066   0.000000
    48  H    1.014190   1.737305   0.000000
    49  Zn   4.235590   4.327102   5.163942   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.509782   -4.524538    0.905041
      2          6           0        3.632569   -3.492326   -0.246032
      3          6           0        2.359712   -2.737455   -0.512641
      4          6           0        2.073538   -1.383140   -0.574596
      5          7           0        1.133053   -3.372382   -0.761713
      6          6           0        0.164519   -2.434828   -0.958683
      7          7           0        0.703636   -1.200817   -0.851446
      8          6           0       -4.223939   -2.139821    2.608876
      9          6           0       -4.898008   -1.018447    1.790010
     10          6           0       -3.954337   -0.337645    0.834842
     11          6           0       -2.596556   -0.487361    0.605345
     12          7           0       -4.357222    0.666643   -0.060711
     13          6           0       -3.283984    1.091317   -0.786513
     14          7           0       -2.185563    0.406242   -0.406892
     15          1           0        3.200740   -4.046628    1.841836
     16          1           0        4.478788   -5.004872    1.074551
     17          1           0        2.792960   -5.323456    0.671999
     18          1           0        4.416720   -2.765797   -0.007132
     19          1           0        3.955585   -4.004454   -1.163583
     20          1           0        2.750478   -0.554293   -0.445312
     21          1           0        0.991859   -4.376801   -0.782663
     22          1           0       -0.867970   -2.664997   -1.169270
     23          1           0       -3.833343   -2.932826    1.958753
     24          1           0       -3.403807   -1.750584    3.225089
     25          1           0       -4.954584   -2.595791    3.284170
     26          1           0       -5.320695   -0.269765    2.476150
     27          1           0       -5.745183   -1.436123    1.226687
     28          1           0       -1.907492   -1.149870    1.102516
     29          1           0       -5.304068    1.020457   -0.153204
     30          1           0       -3.329089    1.858008   -1.543634
     31          8           0       -0.330614    1.043528   -3.101426
     32          1           0        0.107387    1.860402   -3.410073
     33          1           0       -0.632963    0.494478   -3.850310
     34          6           0        3.800097    2.155908    2.953080
     35          1           0        3.499571    2.875198    3.725147
     36          1           0        3.407637    1.170730    3.236859
     37          1           0        4.894026    2.096350    2.963681
     38          6           0        3.298449    2.585344    1.559786
     39          1           0        3.642679    1.870325    0.798859
     40          1           0        3.734404    3.559077    1.298157
     41          6           0        1.738532    2.677094    1.521730
     42          1           0        1.407228    3.404718    2.274069
     43          1           0        1.306498    1.706376    1.786453
     44          6           0        1.215346    3.081755    0.159413
     45          8           0        0.662889    2.242276   -0.652199
     46          7           0        1.366501    4.361926   -0.224294
     47          1           0        1.054961    4.672235   -1.139178
     48          1           0        1.801100    5.046965    0.384333
     49         30           0       -0.281292    0.556936   -1.088617
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2007137      0.1625890      0.1198387
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.1890020913 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12357 LenP2D=   47363.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001354   -0.000505    0.002003 Ang=  -0.28 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09104746     A.U. after   10 cycles
            NFock= 10  Conv=0.33D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12357 LenP2D=   47363.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000020527   -0.000093257   -0.000006684
      3        6           0.000107435    0.000210282   -0.000049409
      4        6           0.000037431   -0.000127325    0.000018518
      5        7          -0.000084241   -0.000128014    0.000071410
      6        6          -0.000052495   -0.000095481   -0.000091539
      7        7           0.000024986    0.000313648    0.000035595
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000128835    0.000024384   -0.000045794
     10        6          -0.000073465   -0.000173665    0.000139126
     11        6           0.000016230   -0.000174159   -0.000004382
     12        7           0.000108335    0.000018020    0.000019825
     13        6          -0.000089098    0.000078265    0.000166070
     14        7           0.000042852    0.000266239   -0.000200239
     15        1          -0.000020878    0.000007152   -0.000017899
     16        1          -0.000017620    0.000006983    0.000018480
     17        1           0.000002384   -0.000012087   -0.000036697
     18        1          -0.000018536    0.000020413   -0.000009590
     19        1           0.000001195    0.000012537    0.000029289
     20        1           0.000008792    0.000045564    0.000012817
     21        1          -0.000013866   -0.000057447   -0.000016390
     22        1          -0.000019877   -0.000007567    0.000006723
     23        1           0.000071547   -0.000091913    0.000071082
     24        1           0.000069341    0.000074976   -0.000088911
     25        1          -0.000026625    0.000018154   -0.000028583
     26        1          -0.000099239    0.000120040   -0.000094333
     27        1          -0.000073248   -0.000061834    0.000048421
     28        1           0.000060809   -0.000024422   -0.000085816
     29        1          -0.000050063    0.000019955    0.000036335
     30        1          -0.000024074    0.000057345    0.000062555
     31        8           0.000072725    0.000122230   -0.000115564
     32        1           0.000011034   -0.000017212    0.000113149
     33        1          -0.000079889   -0.000062727    0.000097971
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000029589    0.000031572   -0.000021967
     36        1           0.000002433   -0.000035421   -0.000023554
     37        1           0.000039115    0.000006551   -0.000006246
     38        6           0.000091623   -0.000045420    0.000018960
     39        1           0.000001886   -0.000036754    0.000008439
     40        1           0.000000245    0.000033583   -0.000002046
     41        6          -0.000122981    0.000032327   -0.000027004
     42        1           0.000043161   -0.000008648    0.000007796
     43        1          -0.000012877   -0.000022116   -0.000005928
     44        6          -0.000011626   -0.000130240    0.000008552
     45        8          -0.000088247    0.000168307    0.000066455
     46        7          -0.000050909    0.000126649   -0.000005747
     47        1           0.000022756   -0.000021298    0.000019183
     48        1          -0.000006280   -0.000006820    0.000009469
     49       30           0.000169741   -0.000394265   -0.000227393
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000394265 RMS     0.000084277

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000181539 RMS     0.000048243
 Search for a local minimum.
 Step number  33 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   30   31   32   33
 DE= -3.06D-05 DEPred=-3.68D-06 R= 8.32D+00
 TightC=F SS=  1.41D+00  RLast= 1.40D-01 DXNew= 2.1213D+00 4.1922D-01
 Trust test= 8.32D+00 RLast= 1.40D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00097   0.00140   0.00231   0.00237
     Eigenvalues ---    0.00238   0.00275   0.00542   0.00629   0.00709
     Eigenvalues ---    0.00747   0.01366   0.01521   0.01583   0.01725
     Eigenvalues ---    0.01906   0.01937   0.02062   0.02082   0.02149
     Eigenvalues ---    0.02272   0.02318   0.02421   0.02529   0.03158
     Eigenvalues ---    0.03419   0.03611   0.03695   0.03731   0.04008
     Eigenvalues ---    0.04043   0.04112   0.04431   0.04699   0.04830
     Eigenvalues ---    0.04911   0.05267   0.05337   0.05350   0.05362
     Eigenvalues ---    0.05397   0.05447   0.05491   0.05550   0.05619
     Eigenvalues ---    0.06428   0.06733   0.08068   0.09209   0.09539
     Eigenvalues ---    0.09592   0.10852   0.11903   0.12218   0.12509
     Eigenvalues ---    0.12898   0.12968   0.13181   0.14173   0.14691
     Eigenvalues ---    0.15736   0.15933   0.15950   0.15990   0.15997
     Eigenvalues ---    0.15999   0.16001   0.16003   0.16004   0.16006
     Eigenvalues ---    0.16013   0.16025   0.16038   0.16047   0.16067
     Eigenvalues ---    0.16101   0.16168   0.16266   0.16454   0.17504
     Eigenvalues ---    0.20277   0.21933   0.22209   0.22589   0.23101
     Eigenvalues ---    0.23156   0.23483   0.23945   0.24429   0.25140
     Eigenvalues ---    0.25348   0.25924   0.27278   0.27750   0.27956
     Eigenvalues ---    0.28647   0.30377   0.31047   0.32344   0.32960
     Eigenvalues ---    0.33480   0.33654   0.33874   0.33883   0.33901
     Eigenvalues ---    0.33953   0.33970   0.33992   0.34057   0.34129
     Eigenvalues ---    0.34166   0.34183   0.34185   0.34221   0.34236
     Eigenvalues ---    0.34338   0.36097   0.36281   0.36399   0.36441
     Eigenvalues ---    0.39746   0.40159   0.42579   0.43155   0.44636
     Eigenvalues ---    0.44964   0.45128   0.45174   0.45327   0.45840
     Eigenvalues ---    0.50427   0.50944   0.51511   0.51775   0.53413
     Eigenvalues ---    0.53790   0.56615   0.700911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    33   32   31   30   29
 RFO step:  Lambda=-2.10970980D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.29789    0.22430   -0.85697    0.84332   -0.50853
 Iteration  1 RMS(Cart)=  0.03703919 RMS(Int)=  0.00050988
 Iteration  2 RMS(Cart)=  0.00070187 RMS(Int)=  0.00007476
 New curvilinear step failed, DQL= 2.40D-06 SP=-1.07D-01.
 ITry= 1 IFail=1 DXMaxC= 1.48D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03589770 RMS(Int)=  0.00047556
 Iteration  2 RMS(Cart)=  0.00065448 RMS(Int)=  0.00007393
 New curvilinear step failed, DQL= 2.07D-06 SP=-1.13D-01.
 ITry= 2 IFail=1 DXMaxC= 1.44D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03475695 RMS(Int)=  0.00044253
 Iteration  2 RMS(Cart)=  0.00060897 RMS(Int)=  0.00007311
 New curvilinear step failed, DQL= 1.78D-06 SP=-1.20D-01.
 ITry= 3 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03361710 RMS(Int)=  0.00041081
 Iteration  2 RMS(Cart)=  0.00056531 RMS(Int)=  0.00007233
 New curvilinear step failed, DQL= 1.52D-06 SP=-1.29D-01.
 ITry= 4 IFail=1 DXMaxC= 1.36D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03247835 RMS(Int)=  0.00038039
 Iteration  2 RMS(Cart)=  0.00052352 RMS(Int)=  0.00007156
 New curvilinear step failed, DQL= 1.29D-06 SP=-1.38D-01.
 ITry= 5 IFail=1 DXMaxC= 1.32D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03134092 RMS(Int)=  0.00035130
 Iteration  2 RMS(Cart)=  0.00048356 RMS(Int)=  0.00007082
 New curvilinear step failed, DQL= 1.09D-06 SP=-1.48D-01.
 ITry= 6 IFail=1 DXMaxC= 1.27D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03020504 RMS(Int)=  0.00032353
 Iteration  2 RMS(Cart)=  0.00044544 RMS(Int)=  0.00007010
 New curvilinear step failed, DQL= 9.11D-07 SP=-1.59D-01.
 ITry= 7 IFail=1 DXMaxC= 1.23D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02907100 RMS(Int)=  0.00029710
 Iteration  2 RMS(Cart)=  0.00040916 RMS(Int)=  0.00006941
 New curvilinear step failed, DQL= 7.58D-07 SP=-1.72D-01.
 ITry= 8 IFail=1 DXMaxC= 1.19D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02793912 RMS(Int)=  0.00027203
 Iteration  2 RMS(Cart)=  0.00037469 RMS(Int)=  0.00006874
 New curvilinear step failed, DQL= 6.27D-07 SP=-1.87D-01.
 ITry= 9 IFail=1 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02680977 RMS(Int)=  0.00024832
 Iteration  2 RMS(Cart)=  0.00034203 RMS(Int)=  0.00006809
 New curvilinear step failed, DQL= 5.15D-07 SP=-2.04D-01.
 ITry=10 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00741960 RMS(Int)=  0.00655099 XScale=  5.00144133
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00741985 RMS(Int)=  0.00491577 XScale=  2.50109466
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00742105 RMS(Int)=  0.00328373 XScale=  1.66748020
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00742470 RMS(Int)=  0.00165950 XScale=  1.25057376
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00743770 RMS(Int)=  0.00019470 XScale=  1.00021576
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00025214 RMS(Int)=  0.00006642 XScale=  0.99968924
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000211 RMS(Int)=  0.00006639 XScale=  0.99975469
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00001759 RMS(Int)=  0.00001959 XScale=  5.05727804
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00001758 RMS(Int)=  0.00001489 XScale=  2.52875949
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00001758 RMS(Int)=  0.00001030 XScale=  1.68592603
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00001757 RMS(Int)=  0.00000607 XScale=  1.26451510
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00001756 RMS(Int)=  0.00000370 XScale=  1.01167428
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000022 RMS(Int)=  0.00000370 XScale=  1.01169731
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67629  -0.00001  -0.00006   0.00000   0.00010  -7.67619
    Y1        6.25075  -0.00004   0.00003   0.00000  -0.00005   6.25070
    Z1        3.45362  -0.00006  -0.00001   0.00000   0.00001   3.45364
    X8        7.77069   0.00005   0.00005   0.00000  -0.00008   7.77061
    Y8        4.32170   0.00004  -0.00001   0.00000   0.00002   4.32172
    Z8        4.84353  -0.00003   0.00001   0.00000  -0.00001   4.84352
   X34       -5.43849   0.00001   0.00001   0.00000  -0.00002  -5.43851
   Y34       -6.71219  -0.00001  -0.00002   0.00000   0.00003  -6.71217
   Z34        4.72044  -0.00004   0.00000   0.00000   0.00000   4.72043
    R1        2.93091   0.00004  -0.00048  -0.00001  -0.00051   2.93040
    R2        2.07138  -0.00003   0.00014  -0.00016  -0.00002   2.07136
    R3        2.06873   0.00002  -0.00014   0.00015   0.00002   2.06875
    R4        2.07562  -0.00001   0.00007   0.00004   0.00011   2.07572
    R5        2.84156   0.00006   0.00045   0.00004   0.00038   2.84193
    R6        2.06993  -0.00001   0.00004  -0.00002   0.00002   2.06995
    R7        2.07742  -0.00001   0.00004  -0.00002   0.00002   2.07744
    R8        2.61842   0.00004   0.00002   0.00009   0.00006   2.61848
    R9        2.65226  -0.00017   0.00021  -0.00047  -0.00029   2.65198
   R10        2.66345   0.00001  -0.00005  -0.00012  -0.00022   2.66324
   R11        2.03701  -0.00004   0.00002  -0.00008  -0.00006   2.03695
   R12        2.57438   0.00001   0.00003  -0.00006  -0.00009   2.57428
   R13        1.91715  -0.00006   0.00001  -0.00013  -0.00012   1.91702
   R14        2.55283  -0.00015   0.00015  -0.00023  -0.00010   2.55273
   R15        2.03824  -0.00002   0.00000  -0.00007  -0.00007   2.03817
   R16        3.83388   0.00014  -0.00031   0.00061   0.00019   3.83407
   R17        2.91679  -0.00006   0.00017  -0.00017   0.00006   2.91685
   R18        2.07361  -0.00014   0.00010  -0.00054  -0.00044   2.07317
   R19        2.07340  -0.00013  -0.00004  -0.00045  -0.00049   2.07292
   R20        2.06817  -0.00003   0.00006  -0.00011  -0.00005   2.06812
   R21        2.84487  -0.00005   0.00048  -0.00037   0.00008   2.84495
   R22        2.07868  -0.00018   0.00013  -0.00067  -0.00054   2.07814
   R23        2.07826  -0.00011  -0.00005  -0.00037  -0.00042   2.07784
   R24        2.61756  -0.00004   0.00052  -0.00031   0.00006   2.61762
   R25        2.65433  -0.00013  -0.00025  -0.00022  -0.00042   2.65391
   R26        2.66717  -0.00009   0.00009  -0.00022  -0.00022   2.66695
   R27        2.03609  -0.00010   0.00004  -0.00029  -0.00026   2.03584
   R28        2.57653  -0.00001  -0.00011  -0.00003  -0.00006   2.57647
   R29        1.91810  -0.00006   0.00007  -0.00015  -0.00008   1.91802
   R30        2.54936  -0.00015   0.00014  -0.00032  -0.00017   2.54919
   R31        2.03800  -0.00009   0.00003  -0.00027  -0.00024   2.03776
   R32        3.83279   0.00004  -0.00120  -0.00015  -0.00142   3.83137
   R33        1.84613  -0.00004   0.00000  -0.00013  -0.00013   1.84600
   R34        1.84546  -0.00012   0.00007  -0.00028  -0.00021   1.84525
   R35        3.91433  -0.00010   0.00225  -0.00195   0.00029   3.91463
   R36        2.07335  -0.00005   0.00005  -0.00009  -0.00003   2.07332
   R37        2.07451  -0.00004   0.00009  -0.00014  -0.00005   2.07446
   R38        2.07039  -0.00004   0.00005  -0.00020  -0.00016   2.07023
   R39        2.91369  -0.00001   0.00008  -0.00001   0.00009   2.91378
   R40        2.07763  -0.00003  -0.00011  -0.00002  -0.00013   2.07750
   R41        2.07583  -0.00003   0.00019  -0.00025  -0.00005   2.07578
   R42        2.95379  -0.00009  -0.00023  -0.00054  -0.00074   2.95304
   R43        2.07458   0.00003   0.00011   0.00015   0.00027   2.07485
   R44        2.06925  -0.00003   0.00002  -0.00014  -0.00012   2.06913
   R45        2.86179  -0.00002   0.00051  -0.00008   0.00044   2.86223
   R46        2.44108   0.00007  -0.00019   0.00017  -0.00005   2.44103
   R47        2.54161  -0.00010   0.00006  -0.00018  -0.00012   2.54148
   R48        3.74257  -0.00006   0.00092  -0.00056   0.00036   3.74292
   R49        1.91820  -0.00001   0.00004  -0.00003   0.00001   1.91820
   R50        1.91654   0.00001  -0.00005   0.00005   0.00001   1.91655
    A1        1.94597   0.00000   0.00009   0.00029   0.00038   1.94635
    A2        1.91437   0.00003   0.00009  -0.00006   0.00003   1.91440
    A3        1.95874  -0.00006   0.00048  -0.00040   0.00007   1.95881
    A4        1.88445  -0.00001  -0.00016  -0.00003  -0.00019   1.88425
    A5        1.89069   0.00003   0.00007   0.00031   0.00038   1.89107
    A6        1.86647   0.00001  -0.00062  -0.00011  -0.00073   1.86574
    A7        1.98087   0.00000   0.00078  -0.00010   0.00043   1.98130
    A8        1.91372   0.00001  -0.00039   0.00048   0.00014   1.91386
    A9        1.90993  -0.00003   0.00013  -0.00049  -0.00026   1.90966
   A10        1.88776   0.00002  -0.00022   0.00039   0.00025   1.88801
   A11        1.91198   0.00001  -0.00035  -0.00021  -0.00049   1.91149
   A12        1.85530   0.00000   0.00000  -0.00006  -0.00009   1.85521
   A13        2.30964   0.00001   0.00011  -0.00019  -0.00004   2.30960
   A14        2.14621   0.00003   0.00002   0.00009   0.00002   2.14624
   A15        1.82732  -0.00004  -0.00012   0.00010   0.00002   1.82735
   A16        1.91342   0.00000   0.00012  -0.00019  -0.00013   1.91329
   A17        2.23507  -0.00001   0.00017  -0.00005   0.00014   2.23522
   A18        2.13468   0.00002  -0.00029   0.00024  -0.00002   2.13466
   A19        1.91313   0.00006   0.00007   0.00004   0.00009   1.91322
   A20        2.18118  -0.00004  -0.00024  -0.00013  -0.00036   2.18083
   A21        2.18883  -0.00001   0.00016   0.00009   0.00026   2.18909
   A22        1.91077   0.00000  -0.00007  -0.00005  -0.00013   1.91063
   A23        2.16752   0.00000   0.00022  -0.00005   0.00017   2.16769
   A24        2.20490   0.00000  -0.00015   0.00011  -0.00004   2.20486
   A25        1.86013  -0.00001   0.00000   0.00011   0.00015   1.86028
   A26        2.22294  -0.00010   0.00316   0.00017   0.00337   2.22632
   A27        2.19989   0.00011  -0.00309  -0.00025  -0.00345   2.19644
   A28        1.94569   0.00002   0.00013   0.00009   0.00022   1.94590
   A29        1.94621  -0.00002   0.00002  -0.00019  -0.00017   1.94604
   A30        1.91610   0.00002   0.00014   0.00014   0.00028   1.91638
   A31        1.89975  -0.00001  -0.00013   0.00002  -0.00012   1.89963
   A32        1.87771  -0.00003   0.00002  -0.00032  -0.00030   1.87742
   A33        1.87579   0.00001  -0.00019   0.00026   0.00008   1.87586
   A34        1.97296   0.00005   0.00024   0.00010   0.00021   1.97316
   A35        1.90855  -0.00002  -0.00020   0.00019   0.00005   1.90860
   A36        1.90947   0.00000   0.00001  -0.00009  -0.00006   1.90941
   A37        1.90587  -0.00002  -0.00014  -0.00007  -0.00016   1.90571
   A38        1.90670  -0.00002   0.00024  -0.00028   0.00000   1.90671
   A39        1.85667   0.00001  -0.00018   0.00015  -0.00005   1.85662
   A40        2.30594   0.00014  -0.00025   0.00051   0.00004   2.30599
   A41        2.15086  -0.00011   0.00029  -0.00050   0.00001   2.15087
   A42        1.82638  -0.00002  -0.00004   0.00000  -0.00005   1.82633
   A43        1.91329   0.00006  -0.00011   0.00014   0.00011   1.91339
   A44        2.23560  -0.00002   0.00021  -0.00007   0.00010   2.23570
   A45        2.13413  -0.00005  -0.00007  -0.00006  -0.00017   2.13396
   A46        1.91381  -0.00005   0.00015  -0.00015  -0.00002   1.91379
   A47        2.18328   0.00000  -0.00011  -0.00005  -0.00015   2.18312
   A48        2.18610   0.00005  -0.00003   0.00020   0.00017   2.18627
   A49        1.91022   0.00009   0.00005   0.00015   0.00014   1.91036
   A50        2.16787  -0.00003  -0.00010   0.00010   0.00003   2.16790
   A51        2.20510  -0.00006   0.00004  -0.00025  -0.00017   2.20492
   A52        1.86109  -0.00008  -0.00005  -0.00015  -0.00018   1.86091
   A53        2.16699  -0.00005  -0.00006  -0.00023  -0.00073   2.16626
   A54        2.25511   0.00013   0.00015   0.00038   0.00087   2.25598
   A55        1.94619   0.00008  -0.00049   0.00057   0.00005   1.94624
   A56        2.08605  -0.00012   0.00080  -0.00153  -0.00076   2.08529
   A57        2.24013   0.00003   0.00092   0.00021   0.00110   2.24123
   A58        1.88442   0.00000   0.00004  -0.00004   0.00000   1.88442
   A59        1.87792   0.00000   0.00005  -0.00005   0.00000   1.87792
   A60        1.94354   0.00001  -0.00011   0.00027   0.00015   1.94370
   A61        1.88144   0.00001  -0.00021   0.00011  -0.00011   1.88133
   A62        1.94682  -0.00002   0.00001  -0.00012  -0.00010   1.94672
   A63        1.92702   0.00000   0.00023  -0.00017   0.00005   1.92708
   A64        1.92028  -0.00001  -0.00015   0.00010  -0.00007   1.92021
   A65        1.91027   0.00002  -0.00037   0.00035  -0.00003   1.91024
   A66        1.94233  -0.00001  -0.00027   0.00009  -0.00012   1.94221
   A67        1.86230  -0.00001  -0.00012  -0.00055  -0.00066   1.86164
   A68        1.91112   0.00001   0.00035  -0.00010   0.00023   1.91135
   A69        1.91584   0.00001   0.00057   0.00008   0.00063   1.91647
   A70        1.90011  -0.00002  -0.00017   0.00021   0.00007   1.90018
   A71        1.91328   0.00000   0.00018  -0.00016   0.00003   1.91332
   A72        1.96315   0.00005   0.00215   0.00014   0.00222   1.96537
   A73        1.87844   0.00000  -0.00017  -0.00008  -0.00026   1.87819
   A74        1.91253  -0.00003  -0.00106  -0.00010  -0.00112   1.91141
   A75        1.89447  -0.00002  -0.00103  -0.00002  -0.00105   1.89343
   A76        2.14041   0.00005   0.00029  -0.00030  -0.00008   2.14033
   A77        2.06253  -0.00003  -0.00008   0.00028   0.00024   2.06277
   A78        2.07989  -0.00002  -0.00018   0.00002  -0.00013   2.07976
   A79        2.11019   0.00003  -0.00042   0.00014  -0.00027   2.10992
   A80        2.11749  -0.00002   0.00012   0.00003   0.00015   2.11765
   A81        2.05546  -0.00001   0.00030  -0.00016   0.00013   2.05559
   A82        1.93065  -0.00005  -0.00047  -0.00081  -0.00160   1.92905
   A83        1.90571  -0.00001   0.00118   0.00125   0.00261   1.90832
   A84        2.07154  -0.00008  -0.00340  -0.00154  -0.00495   2.06659
   A85        1.89833   0.00007   0.00072   0.00062   0.00139   1.89973
   A86        2.02280   0.00007   0.00333   0.00088   0.00443   2.02723
   A87        1.59638   0.00002  -0.00106   0.00018  -0.00095   1.59542
   A88        2.79774   0.00001   0.00362   0.00110   0.00494   2.80268
   A89        3.52444  -0.00012   0.00733  -0.00005   0.00746   3.53191
    D1       -1.01241  -0.00001   0.00262  -0.00087   0.00177  -1.01064
    D2        1.10065   0.00002   0.00259  -0.00008   0.00248   1.10314
    D3        3.12926   0.00000   0.00244  -0.00016   0.00230   3.13156
    D4       -3.09883  -0.00002   0.00271  -0.00097   0.00175  -3.09708
    D5       -0.98576   0.00001   0.00268  -0.00019   0.00246  -0.98330
    D6        1.04284  -0.00001   0.00253  -0.00027   0.00228   1.04511
    D7        1.11232  -0.00002   0.00312  -0.00054   0.00259   1.11492
    D8       -3.05780   0.00001   0.00309   0.00024   0.00331  -3.05449
    D9       -1.02920   0.00000   0.00294   0.00016   0.00312  -1.02607
   D10        2.19976   0.00002   0.01875   0.00823   0.02692   2.22668
   D11       -0.93722   0.00003   0.01752   0.00766   0.02518  -0.91204
   D12        0.07219   0.00000   0.01889   0.00740   0.02627   0.09846
   D13       -3.06480   0.00000   0.01766   0.00683   0.02453  -3.04026
   D14       -1.94304  -0.00002   0.01920   0.00737   0.02651  -1.91653
   D15        1.20317  -0.00001   0.01797   0.00680   0.02477   1.22794
   D16       -3.13494   0.00000  -0.00105  -0.00066  -0.00158  -3.13653
   D17        0.01201   0.00000  -0.00084  -0.00091  -0.00175   0.01026
   D18        0.00265   0.00000   0.00001  -0.00017  -0.00007   0.00258
   D19       -3.13358  -0.00001   0.00022  -0.00042  -0.00024  -3.13382
   D20        3.13549   0.00000   0.00102   0.00052   0.00145   3.13694
   D21        0.00276  -0.00001   0.00198   0.00032   0.00226   0.00502
   D22       -0.00258   0.00001   0.00008   0.00009   0.00012  -0.00246
   D23       -3.13531   0.00000   0.00104  -0.00011   0.00093  -3.13438
   D24       -0.00180   0.00000  -0.00010   0.00019   0.00001  -0.00179
   D25       -3.12151  -0.00001  -0.00292  -0.00081  -0.00393  -3.12544
   D26        3.13480   0.00000  -0.00029   0.00042   0.00016   3.13496
   D27        0.01508   0.00000  -0.00311  -0.00058  -0.00377   0.01131
   D28        0.00156  -0.00001  -0.00015   0.00003  -0.00012   0.00144
   D29        3.14063   0.00000   0.00093  -0.00016   0.00082   3.14145
   D30        3.13424   0.00000  -0.00112   0.00023  -0.00094   3.13330
   D31       -0.00987   0.00001  -0.00004   0.00003   0.00000  -0.00988
   D32        0.00013   0.00001   0.00015  -0.00013   0.00007   0.00020
   D33        3.12022   0.00001   0.00307   0.00086   0.00402   3.12424
   D34       -3.13887   0.00000  -0.00096   0.00007  -0.00089  -3.13976
   D35       -0.01879   0.00000   0.00196   0.00106   0.00306  -0.01572
   D36       -2.56400   0.00007  -0.00248  -0.00055  -0.00293  -2.56693
   D37        1.63068   0.00002  -0.00378  -0.00161  -0.00531   1.62537
   D38       -0.16329   0.00004  -0.00159  -0.00190  -0.00342  -0.16671
   D39        0.60353   0.00007  -0.00591  -0.00175  -0.00765   0.59588
   D40       -1.48498   0.00002  -0.00720  -0.00280  -0.01003  -1.49501
   D41        3.00423   0.00004  -0.00502  -0.00309  -0.00813   2.99610
   D42       -1.06412   0.00000  -0.00199   0.00275   0.00077  -1.06335
   D43        3.09186   0.00000  -0.00184   0.00263   0.00080   3.09267
   D44        1.06481   0.00001  -0.00151   0.00239   0.00087   1.06568
   D45        1.06319  -0.00001  -0.00206   0.00270   0.00065   1.06384
   D46       -1.06401  -0.00001  -0.00191   0.00258   0.00069  -1.06333
   D47       -3.09107   0.00000  -0.00158   0.00234   0.00075  -3.09032
   D48        3.14009   0.00000  -0.00219   0.00300   0.00082   3.14091
   D49        1.01289   0.00001  -0.00203   0.00288   0.00086   1.01374
   D50       -1.01417   0.00001  -0.00171   0.00264   0.00092  -1.01325
   D51       -0.06246   0.00004   0.00471   0.00356   0.00826  -0.05420
   D52        3.08467   0.00000   0.00659  -0.00106   0.00550   3.09017
   D53        2.06625   0.00004   0.00452   0.00383   0.00834   2.07459
   D54       -1.06981   0.00000   0.00640  -0.00080   0.00558  -1.06423
   D55       -2.19293   0.00003   0.00436   0.00381   0.00819  -2.18474
   D56        0.95419  -0.00001   0.00624  -0.00081   0.00543   0.95962
   D57       -3.13689  -0.00004   0.00098  -0.00403  -0.00310  -3.13998
   D58       -0.01546  -0.00003   0.00235  -0.00281  -0.00046  -0.01593
   D59       -0.00008  -0.00001  -0.00065  -0.00004  -0.00071  -0.00079
   D60        3.12135   0.00001   0.00072   0.00119   0.00192   3.12327
   D61        3.13694   0.00003  -0.00108   0.00335   0.00230   3.13924
   D62       -0.00602   0.00003  -0.00106   0.00318   0.00213  -0.00390
   D63       -0.00041   0.00000   0.00036  -0.00020   0.00019  -0.00022
   D64        3.13981   0.00000   0.00037  -0.00037   0.00001   3.13982
   D65        0.00053   0.00002   0.00071   0.00026   0.00098   0.00151
   D66        3.14065  -0.00005  -0.00466  -0.00225  -0.00686   3.13379
   D67       -3.12229   0.00000  -0.00057  -0.00088  -0.00147  -3.12376
   D68        0.01783  -0.00006  -0.00594  -0.00339  -0.00931   0.00852
   D69        0.00076   0.00001   0.00007   0.00037   0.00043   0.00119
   D70        3.14145   0.00001  -0.00081   0.00078  -0.00004   3.14141
   D71       -3.13945   0.00001   0.00006   0.00054   0.00061  -3.13885
   D72        0.00124   0.00001  -0.00083   0.00095   0.00013   0.00137
   D73       -0.00078  -0.00002  -0.00047  -0.00038  -0.00085  -0.00164
   D74       -3.14080   0.00005   0.00526   0.00230   0.00753  -3.13327
   D75       -3.14145  -0.00001   0.00044  -0.00081  -0.00037   3.14137
   D76        0.00172   0.00006   0.00616   0.00187   0.00802   0.00974
   D77        0.47499   0.00007   0.01573   0.00769   0.02329   0.49828
   D78        2.56792   0.00007   0.01731   0.00912   0.02640   2.59432
   D79       -1.94822   0.00016   0.01791   0.01008   0.02802  -1.92020
   D80       -2.66843  -0.00002   0.00910   0.00458   0.01359  -2.65484
   D81       -0.57550  -0.00001   0.01068   0.00602   0.01670  -0.55880
   D82        1.19155   0.00008   0.01128   0.00698   0.01832   1.20987
   D83       -2.05391   0.00001   0.00123   0.00434   0.00552  -2.04839
   D84        2.12092   0.00004   0.00073   0.00420   0.00505   2.12597
   D85        0.06069  -0.00007  -0.00259   0.00304   0.00037   0.06105
   D86        0.91594  -0.00002   0.01016  -0.00147   0.00865   0.92459
   D87       -1.19241   0.00000   0.00965  -0.00161   0.00817  -1.18424
   D88        3.03054  -0.00010   0.00633  -0.00276   0.00349   3.03403
   D89        3.10524   0.00000   0.00152  -0.00092   0.00060   3.10584
   D90        1.06420   0.00000   0.00197  -0.00052   0.00146   1.06566
   D91       -1.05646  -0.00001   0.00168  -0.00091   0.00076  -1.05569
   D92       -1.07135  -0.00001   0.00150  -0.00086   0.00064  -1.07072
   D93       -3.11239   0.00000   0.00194  -0.00046   0.00149  -3.11090
   D94        1.05014  -0.00001   0.00165  -0.00085   0.00080   1.05093
   D95        1.02022  -0.00001   0.00139  -0.00091   0.00047   1.02069
   D96       -1.02082   0.00000   0.00183  -0.00051   0.00132  -1.01950
   D97       -3.14148  -0.00001   0.00154  -0.00091   0.00063  -3.14085
   D98        1.03004   0.00001   0.00412   0.00686   0.01100   1.04104
   D99       -1.02055   0.00002   0.00431   0.00692   0.01125  -1.00930
   D100      -3.12999   0.00001   0.00407   0.00697   0.01109  -3.11891
   D101      -3.12633   0.00001   0.00399   0.00698   0.01099  -3.11534
   D102       1.10627   0.00001   0.00418   0.00705   0.01124   1.11751
   D103      -1.00317   0.00000   0.00394   0.00710   0.01107  -0.99210
   D104      -1.08737   0.00000   0.00438   0.00630   0.01069  -1.07669
   D105      -3.13796   0.00001   0.00457   0.00637   0.01094  -3.12702
   D106       1.03578  -0.00001   0.00433   0.00642   0.01077   1.04656
   D107       1.82776   0.00004   0.02326   0.01124   0.03445   1.86221
   D108      -1.28469   0.00003   0.02203   0.01127   0.03331  -1.25138
   D109      -2.33935   0.00004   0.02374   0.01153   0.03524  -2.30411
   D110       0.83139   0.00003   0.02251   0.01156   0.03410   0.86548
   D111      -0.29244   0.00002   0.02235   0.01136   0.03370  -0.25874
   D112       2.87830   0.00001   0.02111   0.01140   0.03256   2.91086
   D113      -0.76040  -0.00001   0.01241   0.00587   0.01846  -0.74194
   D114       1.44730  -0.00007   0.01143   0.00415   0.01544   1.46274
   D115      -2.81331   0.00004   0.01463   0.00544   0.02011  -2.79320
   D116       2.47985   0.00001   0.01157   0.00616   0.01791   2.49777
   D117      -1.59563  -0.00005   0.01059   0.00444   0.01489  -1.58074
   D118       0.42695   0.00005   0.01380   0.00573   0.01957   0.44651
   D119       3.11116   0.00003   0.00230   0.00207   0.00434   3.11551
   D120      -0.02121   0.00001   0.00259   0.00027   0.00284  -0.01837
   D121      -0.00232   0.00002   0.00110   0.00211   0.00324   0.00092
   D122      -3.13469   0.00000   0.00140   0.00031   0.00174  -3.13296
         Item               Value     Threshold  Converged?
 Maximum Force            0.000182     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     0.147995     0.001800     NO 
 RMS     Displacement     0.037129     0.001200     NO 
 Predicted change in Energy=-1.120604D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062063    3.307730    1.827585
      2          6           0       -4.102358    2.474470    0.520401
      3          6           0       -2.741534    2.069196    0.024837
      4          6           0       -2.205294    0.841985   -0.330678
      5          7           0       -1.695346    2.984387   -0.168423
      6          6           0       -0.589088    2.326848   -0.615153
      7          7           0       -0.863247    1.008870   -0.727230
      8          6           0        4.112028    2.286957    2.563083
      9          6           0        4.906687    1.535606    1.473829
     10          6           0        4.022872    0.866212    0.455373
     11          6           0        2.646185    0.755570    0.349415
     12          7           0        4.521481    0.175392   -0.661078
     13          6           0        3.484426   -0.321399   -1.393612
     14          7           0        2.317612    0.015030   -0.806173
     15          1           0       -3.558012    2.764524    2.635255
     16          1           0       -5.082823    3.529137    2.155417
     17          1           0       -3.554567    4.272151    1.690188
     18          1           0       -4.692197    1.565532    0.680888
     19          1           0       -4.622810    3.045914   -0.261339
     20          1           0       -2.690213   -0.120688   -0.329501
     21          1           0       -1.755558    3.981596    0.007784
     22          1           0        0.350948    2.805342   -0.840219
     23          1           0        3.494977    3.085052    2.131966
     24          1           0        3.465266    1.606400    3.130373
     25          1           0        4.803735    2.751098    3.272891
     26          1           0        5.549109    0.779272    1.947754
     27          1           0        5.580429    2.238501    0.962931
     28          1           0        1.895022    1.138014    1.020314
     29          1           0        5.504698    0.064969   -0.887479
     30          1           0        3.601664   -0.891925   -2.301115
     31          8           0        0.350508   -0.519129   -3.444454
     32          1           0        0.050079   -1.342075   -3.876611
     33          1           0        0.460629    0.204873   -4.090344
     34          6           0       -2.877936   -3.551925    2.497945
     35          1           0       -2.348203   -4.282970    3.121403
     36          1           0       -2.698151   -2.554223    2.919067
     37          1           0       -3.950040   -3.761713    2.580048
     38          6           0       -2.424749   -3.635361    1.026506
     39          1           0       -2.994437   -2.920188    0.416102
     40          1           0       -2.648561   -4.635410    0.631017
     41          6           0       -0.896620   -3.340252    0.886115
     42          1           0       -0.336891   -4.076531    1.477823
     43          1           0       -0.674454   -2.348983    1.294672
     44          6           0       -0.425052   -3.383428   -0.552581
     45          8           0       -0.122990   -2.318793   -1.218835
     46          7           0       -0.351496   -4.580392   -1.161360
     47          1           0       -0.062382   -4.654712   -2.131543
     48          1           0       -0.588185   -5.436487   -0.671802
     49         30           0        0.421478   -0.420962   -1.376467
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550702   0.000000
     3  C    2.554930   1.503886   0.000000
     4  C    3.766376   2.643520   1.385637   0.000000
     5  N    3.112868   2.555034   1.403365   2.208226   0.000000
     6  C    4.357827   3.695178   2.260308   2.213112   1.362252
     7  N    4.695132   3.767812   2.284262   1.409324   2.215248
     8  C    8.270351   8.466632   7.311732   7.097208   6.455473
     9  C    9.148992   9.107875   7.802537   7.370050   6.955775
    10  C    8.556293   8.283120   6.884018   6.277620   6.129747
    11  C    7.327967   6.966109   5.555040   4.899678   4.907614
    12  N    9.470069   9.002903   7.537132   6.767793   6.839745
    13  C    8.971966   8.309008   6.818322   5.903914   6.265728
    14  N    7.647144   7.001762   5.523145   4.622406   5.032658
    15  H    1.096115   2.202964   2.822127   3.784542   3.373199
    16  H    1.094735   2.178740   3.486034   4.656353   4.143909
    17  H    1.098425   2.213624   2.878789   4.203627   2.927366
    18  H    2.178816   1.095369   2.118766   2.780553   3.422805
    19  H    2.178667   1.099334   2.138943   3.272079   2.929584
    20  H    4.276569   3.074302   2.218960   1.077909   3.264537
    21  H    3.014256   2.835784   2.151676   3.189667   1.014445
    22  H    5.181142   4.668265   3.294491   3.263246   2.161177
    23  H    7.566445   7.790344   6.660783   6.602202   5.678150
    24  H    7.826395   8.051983   6.955781   6.687186   6.277963
    25  H    9.000062   9.325836   8.242932   8.109064   7.357657
    26  H    9.938922   9.902618   8.607919   8.082447   7.862752
    27  H    9.740048   9.695766   8.376381   8.015059   7.400893
    28  H    6.391105   6.164787   4.832776   4.327286   4.208674
    29  H   10.459923  10.004167   8.535197   7.769026   7.802608
    30  H    9.665194   8.868231   7.376614   6.372583   6.901629
    31  O    7.868293   6.671561   5.319410   4.252100   5.214645
    32  H    8.430199   7.151396   5.886524   4.736082   5.959484
    33  H    8.068727   6.872473   5.537531   4.652756   5.268338
    34  C    6.993312   6.459670   6.142628   5.268776   7.157613
    35  H    7.888600   7.450186   7.077672   6.180813   8.003978
    36  H    6.116705   5.745707   5.454765   4.726307   6.419846
    37  H    7.110258   6.569272   6.479899   5.719309   7.625458
    38  C    7.178373   6.356143   5.800488   4.683667   6.766162
    39  H    6.474494   5.508240   5.011088   3.915912   6.073987
    40  H    8.156178   7.257835   6.732596   5.578817   7.720689
    41  C    7.423076   6.649925   5.779934   4.548002   6.461508
    42  H    8.278077   7.616497   6.757473   5.563579   7.376456
    43  H    6.615005   5.967891   5.040397   3.894549   5.623852
    44  C    7.979012   6.999203   5.952362   4.590492   6.504637
    45  O    7.513636   6.468050   5.259081   3.887843   5.630221
    46  N    9.215453   8.165070   7.164939   5.790403   7.747112
    47  H    9.750520   8.612750   7.552401   6.168376   8.054580
    48  H    9.735301   8.738077   7.839482   6.492350   8.508250
    49  Zn   6.653663   5.696203   4.262532   3.096553   4.187686
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350848   0.000000
     8  C    5.674793   6.100248   0.000000
     9  C    5.932408   6.197923   1.543529   0.000000
    10  C    4.954761   5.029220   2.543404   1.505481   0.000000
    11  C    3.723748   3.679597   3.064991   2.642468   1.385184
    12  N    5.545159   5.449253   3.875767   2.560546   1.404388
    13  C    4.920643   4.595208   4.780464   3.700475   2.262540
    14  N    3.718857   3.333439   4.442236   3.770129   2.285589
    15  H    4.423937   4.652997   7.685233   8.631934   8.113278
    16  H    5.414352   5.697913   9.287330  10.209263   9.638205
    17  H    4.229996   4.871972   7.967410   8.895410   8.398974
    18  H    4.369762   4.117466   9.032026   9.631627   8.745989
    19  H    4.112561   4.301270   9.211448   9.803222   8.944976
    20  H    3.238326   2.184467   7.773949   7.981742   6.830484
    21  H    2.118228   3.189602   6.620417   7.246907   6.579985
    22  H    1.078554   2.171254   5.098716   5.265150   4.349920
    23  H    4.980073   5.610673   1.097073   2.197010   2.830705
    24  H    5.566489   5.828736   1.096940   2.197008   2.830977
    25  H    6.661788   7.151993   1.094401   2.173624   3.478642
    26  H    6.829418   6.951731   2.171852   1.099705   2.136390
    27  H    6.368760   6.774187   2.172334   1.099548   2.137002
    28  H    3.202949   3.267818   2.935187   3.071463   2.218283
    29  H    6.505728   6.439515   4.333951   2.845377   2.154310
    30  H    5.546654   5.101525   5.833196   4.673991   3.296465
    31  O    4.121574   3.345339   7.623231   7.012148   5.532999
    32  H    4.950418   4.034812   8.434391   7.777847   6.278988
    33  H    4.204954   3.702647   7.869935   7.245572   5.812958
    34  C    7.034926   5.938146   9.108040   9.355862   8.444714
    35  H    7.793974   6.709742   9.230940   9.444774   8.614661
    36  H    6.384647   5.418301   8.363151   8.754941   7.933557
    37  H    7.653488   6.574560  10.078871  10.379158   9.460405
    38  C    6.450785   5.204110   8.953456   8.982703   7.884299
    39  H    5.863495   4.613748   9.067840   9.132396   7.973768
    40  H    7.366642   6.073720   9.866996   9.791504   8.649087
    41  C    5.870640   4.638843   7.717789   7.602485   6.487009
    42  H    6.741470   5.567820   7.839939   7.680574   6.669606
    43  H    5.051546   3.924144   6.783157   6.802299   5.753848
    44  C    5.712975   4.417556   7.902261   7.531977   6.233734
    45  O    4.707829   3.444270   7.311033   6.885092   5.489572
    46  N    6.932875   5.629405   8.997499   8.485172   7.170384
    47  H    7.163731   5.889792   9.362263   8.718394   7.339076
    48  H    7.763541   6.451461   9.602502   9.132767   7.890271
    49  Zn   3.025112   2.028903   6.039291   5.662990   4.240577
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207813   0.000000
    13  C    2.213742   1.363412   0.000000
    14  N    1.411291   2.214454   1.348971   0.000000
    15  H    6.910356   9.102067   8.680474   7.343440   0.000000
    16  H    8.407846  10.555705  10.040915   8.711280   1.771983
    17  H    7.253505   9.355984   8.953097   7.670553   1.779354
    18  H    7.390383   9.414097   8.644144   7.331633   2.558028
    19  H    7.645717   9.592589   8.851447   7.592929   3.098907
    20  H    5.450312   7.225382   6.268874   5.032291   4.226973
    21  H    5.468025   7.371281   6.923663   5.743421   3.410822
    22  H    3.299228   4.933769   4.461102   3.413908   5.230731
    23  H    3.053592   4.161842   4.902420   4.409522   7.078185
    24  H    3.021346   4.187897   4.917644   4.398405   7.135322
    25  H    4.145343   4.710630   5.740824   5.505055   8.386035
    26  H    3.313943   2.868222   4.079108   4.314018   9.346311
    27  H    3.344440   2.831112   4.061972   4.326607   9.305078
    28  H    1.077318   3.263741   3.237766   2.185344   5.915163
    29  H    3.190288   1.014971   2.118243   3.188514  10.091084
    30  H    3.263815   2.162163   1.078334   2.169379   9.433892
    31  O    4.613939   5.062268   3.750532   3.333969   7.938625
    32  H    5.385088   5.712775   4.359105   4.051053   8.502169
    33  H    4.979094   5.315191   4.085667   3.777592   8.242267
    34  C    7.327115   8.867001   8.127741   7.115764   6.354439
    35  H    7.616739   9.020904   8.372513   7.461133   7.167088
    36  H    6.791154   8.508310   7.861868   6.755470   5.395274
    37  H    8.300105   9.887991   9.104780   8.063111   6.538234
    38  C    6.741891   8.100610   7.194280   6.258919   6.695587
    39  H    6.732923   8.199509   7.211410   6.190907   6.128475
    40  H    7.561501   8.730569   7.766810   6.953775   7.720305
    41  C    5.441992   6.641489   5.788281   4.945003   6.885550
    42  H    5.789754   6.801288   6.078538   5.385527   7.649530
    43  H    4.643102   6.098784   5.351098   4.353685   6.021630
    44  C    5.232341   6.094683   5.036604   4.374476   7.600990
    45  O    4.424866   5.301242   4.127176   3.401994   7.245239
    46  N    6.304047   6.827420   5.736485   5.326181   8.868135
    47  H    6.539315   6.819382   5.648185   5.406244   9.486140
    48  H    7.060141   7.589597   6.578092   6.179057   9.328080
    49  Zn   3.051592   4.204456   3.064614   2.027474   6.486723
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761838   0.000000
    18  H    2.486477   3.104621   0.000000
    19  H    2.507154   2.540326   1.756171   0.000000
    20  H    5.022014   4.911546   2.805738   3.710384   0.000000
    21  H    3.985942   2.480189   3.861901   3.028046   4.220909
    22  H    6.246885   4.879296   5.411488   5.013108   4.251017
    23  H    8.589320   7.162433   8.452479   8.463328   7.388652
    24  H    8.815740   7.645810   8.517385   8.887794   7.269352
    25  H    9.979886   8.641745   9.914473  10.071616   8.796797
    26  H   10.983754   9.754151  10.349275  10.652967   8.595479
    27  H   10.807068   9.386842  10.298509  10.308097   8.697108
    28  H    7.462992   6.322149   6.609799   6.911212   4.942744
    29  H   11.547956  10.315766  10.425360  10.575657   8.215984
    30  H   10.715725   9.685546   9.149839   9.343941   6.638507
    31  O    8.790227   8.035579   6.840551   6.897511   4.371233
    32  H    9.298427   8.689204   7.191256   7.359385   4.645749
    33  H    8.988332   8.128905   7.153157   6.969516   4.917086
    34  C    7.424304   7.894711   5.725523   7.361367   4.450065
    35  H    8.333084   8.757498   6.756878   8.386258   5.417592
    36  H    6.578533   6.988775   5.094904   6.721669   4.058984
    37  H    7.390535   8.092664   5.704135   7.407421   4.828012
    38  C    7.724625   8.015342   5.684194   7.150487   3.776526
    39  H    6.998598   7.325761   4.803560   6.221327   2.913018
    40  H    8.655014   9.015949   6.529213   7.981022   4.615956
    41  C    8.143951   8.103079   6.206065   7.482264   3.880759
    42  H    8.990506   8.949806   7.171937   8.492528   4.945022
    43  H    7.397763   7.231244   5.642909   6.864081   3.415629
    44  C    8.764225   8.569234   6.649976   7.683908   3.978215
    45  O    8.377577   7.979891   6.290833   7.067196   3.494740
    46  N    9.957455   9.836590   7.746480   8.787190   5.103973
    47  H   10.514668  10.319393   8.248418   9.143021   5.541681
    48  H   10.420045  10.422862   8.228059   9.402011   5.726553
    49  Zn   7.640341   6.873035   5.859056   6.221542   3.296805
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557352   0.000000
    23  H    5.734463   4.335556   0.000000
    24  H    6.530629   5.186717   1.784408   0.000000
    25  H    7.429628   6.062007   1.768073   1.766959   0.000000
    26  H    8.208320   6.236876   3.093544   2.534784   2.489913
    27  H    7.600487   5.560588   2.536218   3.093747   2.490366
    28  H    4.736867   2.936959   2.754376   2.671591   4.017058
    29  H    8.297758   5.837210   4.719844   4.762188   5.001531
    30  H    7.601450   5.135285   5.956504   5.980075   6.766545
    31  O    6.050619   4.223050   7.346719   7.579442   8.697605
    32  H    6.833032   5.148909   8.220084   8.333957   9.511398
    33  H    5.997480   4.163866   7.497990   7.945494   8.919813
    34  C    8.013400   7.872984   9.208553   8.200274   9.966781
    35  H    8.851491   8.557104   9.455659   8.275336  10.032511
    36  H    7.216715   7.221784   8.412835   7.439298   9.195103
    37  H    8.449327   8.562881  10.124587   9.170946  10.932763
    38  C    7.713860   7.257534   9.023810   8.160551   9.903741
    39  H    7.023971   6.749195   9.006642   8.341764  10.056650
    40  H    8.685544   8.156370   9.980053   9.087676  10.820199
    41  C    7.424197   6.504228   7.881803   6.966499   8.677286
    42  H    8.313065   7.294286   8.148583   7.034417   8.732973
    43  H    6.549893   5.672413   6.900287   6.012664   7.741752
    44  C    7.505187   6.243860   8.025875   7.321005   8.922267
    45  O    6.623048   5.159915   7.315675   6.870104   8.375680
    46  N    8.754765   7.426009   9.186968   8.441743   9.999486
    47  H    9.057007   7.582266   9.525559   8.906940  10.379452
    48  H    9.514456   8.296871   9.856468   8.971580  10.567400
    49  Zn   5.102759   3.271326   5.835036   5.804003   7.133209
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760740   0.000000
    28  H    3.786977   3.846634   0.000000
    29  H    2.924166   2.855520   4.221476   0.000000
    30  H    4.963701   4.936504   4.250313   2.556473   0.000000
    31  O    7.601790   7.374392   5.006576   5.783163   3.466441
    32  H    8.286294   8.174746   5.790901   6.377112   3.911339
    33  H    7.917146   7.475533   5.389532   5.976668   3.777619
    34  C    9.490894  10.364809   6.852741   9.737124   8.490689
    35  H    9.453639  10.490558   7.197681   9.830757   8.735205
    36  H    8.948349   9.763789   6.191537   9.414707   8.348725
    37  H   10.547709  11.377499   7.784912  10.773083   9.438732
    38  C    9.160791   9.929208   6.437823   8.957227   7.410611
    39  H    9.435260  10.021947   6.382859   9.101966   7.416580
    40  H    9.912334  10.727400   7.357182   9.532840   7.853431
    41  C    7.723017   8.548717   5.278840   7.464452   6.032189
    42  H    7.644911   8.669454   5.690539   7.541276   6.319359
    43  H    6.996087   7.763931   4.340119   6.983614   5.773896
    44  C    7.698724   8.364728   5.319792   6.867717   5.047712
    45  O    7.197083   7.619582   4.586467   6.120702   4.132835
    46  N    8.556268   9.284269   6.519717   7.479933   5.525513
    47  H    8.812360   9.430455   6.879049   7.403747   5.254765
    48  H    9.119436   9.981462   7.228667   8.211928   6.392381
    49  Zn   6.227649   6.257820   3.216566   5.129753   3.345200
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976861   0.000000
    33  H    0.976462   1.614708   0.000000
    34  C    7.411668   7.354705   8.286441   0.000000
    35  H    8.034925   7.960705   8.946483   1.097152   0.000000
    36  H    7.343728   7.429893   8.168375   1.097759   1.775378
    37  H    8.081070   7.971452   8.926474   1.095517   1.769365
    38  C    6.115753   5.951848   7.018187   1.541906   2.194049
    39  H    5.644257   5.494261   6.481631   2.178700   3.097329
    40  H    6.522856   6.200599   7.442221   2.170708   2.533071
    41  C    5.316756   5.250953   6.259008   2.562892   2.827070
    42  H    6.111991   6.024696   7.069013   2.787969   2.605638
    43  H    5.182492   5.317986   6.067041   2.783931   3.143038
    44  C    4.143505   3.929637   5.116259   3.918002   4.243330
    45  O    2.901098   2.836848   3.867177   4.787985   5.258064
    46  N    4.711601   4.245061   5.668973   4.564116   4.734697
    47  H    4.358585   3.745861   5.265549   5.529525   5.740785
    48  H    5.722687   5.238548   6.679175   4.340717   4.337818
    49  Zn   2.071532   2.690187   2.785378   5.974959   6.543476
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772058   0.000000
    38  C    2.196678   2.180819   0.000000
    39  H    2.546870   2.510778   1.099368   0.000000
    40  H    3.093375   2.501183   1.098454   1.762897   0.000000
    41  C    2.827764   3.517159   1.562682   2.190479   2.193583
    42  H    3.157556   3.790628   2.181162   3.086573   2.524528
    43  H    2.603101   3.791762   2.188656   2.545679   3.092780
    44  C    4.231655   4.730962   2.560424   2.784722   2.812891
    45  O    4.879458   5.582100   3.474622   3.358556   3.894506
    46  N    5.124650   5.255272   3.158832   3.497113   2.914129
    47  H    6.071902   6.173364   4.073466   4.253941   3.784235
    48  H    5.064952   4.968044   3.082413   3.647648   2.565971
    49  Zn   5.721407   6.776784   4.920127   4.596510   5.587191
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097963   0.000000
    43  H    1.094939   1.769722   0.000000
    44  C    1.514624   2.147255   2.131812   0.000000
    45  O    2.464284   3.226044   2.573468   1.291737   0.000000
    46  N    2.455048   2.686889   3.334003   1.344895   2.273840
    47  H    3.395588   3.665674   4.174921   2.059324   2.508631
    48  H    2.629911   2.556074   3.661576   2.062977   3.199323
    49  Zn   3.921596   4.699498   3.471788   3.189296   1.980670
                   46         47         48         49
    46  N    0.000000
    47  H    1.015069   0.000000
    48  H    1.014193   1.737378   0.000000
    49  Zn   4.236108   4.327690   5.164442   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.482861   -4.552723    0.880654
      2          6           0        3.617860   -3.496954   -0.247089
      3          6           0        2.347365   -2.737686   -0.513604
      4          6           0        2.066348   -1.382378   -0.578110
      5          7           0        1.118462   -3.368360   -0.761555
      6          6           0        0.153478   -2.427639   -0.960509
      7          7           0        0.697277   -1.195550   -0.855482
      8          6           0       -4.215339   -2.099364    2.646283
      9          6           0       -4.897633   -1.000445    1.804063
     10          6           0       -3.957477   -0.327818    0.839618
     11          6           0       -2.598943   -0.473688    0.611925
     12          7           0       -4.366067    0.659767   -0.071446
     13          6           0       -3.295450    1.078537   -0.804454
     14          7           0       -2.193297    0.405212   -0.415075
     15          1           0        3.160396   -4.095294    1.823121
     16          1           0        4.450839   -5.034166    1.052925
     17          1           0        2.771854   -5.348909    0.621628
     18          1           0        4.398636   -2.775003    0.015608
     19          1           0        3.951886   -3.989971   -1.171154
     20          1           0        2.746256   -0.555797   -0.450148
     21          1           0        0.973670   -4.372253   -0.779806
     22          1           0       -0.879982   -2.654194   -1.170059
     23          1           0       -3.813539   -2.899919    2.012848
     24          1           0       -3.402225   -1.690108    3.258356
     25          1           0       -4.943860   -2.550814    3.326843
     26          1           0       -5.330406   -0.243567    2.474283
     27          1           0       -5.738235   -1.437184    1.245805
     28          1           0       -1.906381   -1.125488    1.118016
     29          1           0       -5.314867    1.006784   -0.169035
     30          1           0       -3.344942    1.832706   -1.573600
     31          8           0       -0.330399    1.061061   -3.101117
     32          1           0        0.111896    1.878059   -3.403024
     33          1           0       -0.634979    0.519479   -3.854376
     34          6           0        3.849156    2.124585    2.926573
     35          1           0        3.530320    2.804547    3.726410
     36          1           0        3.486081    1.118284    3.172760
     37          1           0        4.944287    2.096195    2.932942
     38          6           0        3.331295    2.592607    1.551710
     39          1           0        3.693318    1.917286    0.763363
     40          1           0        3.739419    3.587224    1.326380
     41          6           0        1.769691    2.641558    1.520522
     42          1           0        1.420720    3.338926    2.293450
     43          1           0        1.365898    1.652386    1.760069
     44          6           0        1.227346    3.067993    0.172152
     45          8           0        0.661073    2.242014   -0.643740
     46          7           0        1.374451    4.353693   -0.194015
     47          1           0        1.046605    4.678870   -1.097975
     48          1           0        1.820799    5.028466    0.417575
     49         30           0       -0.288266    0.562200   -1.090991
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011044      0.1621597      0.1198091
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.1813176954 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12349 LenP2D=   47359.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000740   -0.001535    0.001947 Ang=  -0.30 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09105825     A.U. after   10 cycles
            NFock= 10  Conv=0.71D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12349 LenP2D=   47359.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000014274   -0.000096799   -0.000065396
      3        6           0.000046183    0.000145463    0.000009742
      4        6           0.000054831   -0.000156162    0.000045935
      5        7          -0.000107234   -0.000051304    0.000030520
      6        6          -0.000105094   -0.000085863   -0.000043360
      7        7           0.000203778    0.000342544    0.000031317
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000017906   -0.000009792   -0.000012027
     10        6          -0.000184692   -0.000002739    0.000215831
     11        6           0.000042261    0.000014267   -0.000016012
     12        7           0.000114004   -0.000035154   -0.000060373
     13        6          -0.000000896    0.000087477    0.000027242
     14        7           0.000125948    0.000051385   -0.000024108
     15        1          -0.000015115   -0.000002225   -0.000001446
     16        1           0.000001401    0.000008969    0.000010403
     17        1           0.000006820   -0.000011156   -0.000045692
     18        1          -0.000002206    0.000013658   -0.000031747
     19        1          -0.000011148    0.000025950    0.000027569
     20        1          -0.000004185    0.000033205   -0.000005865
     21        1          -0.000010781   -0.000023380   -0.000020170
     22        1          -0.000004431    0.000006593    0.000001449
     23        1          -0.000000454    0.000012389   -0.000025162
     24        1          -0.000030668   -0.000015349   -0.000008697
     25        1           0.000013967    0.000002062   -0.000029526
     26        1          -0.000003479    0.000013392    0.000019919
     27        1           0.000007220    0.000020604   -0.000046100
     28        1          -0.000000010    0.000001604    0.000010502
     29        1          -0.000016758   -0.000005354    0.000004422
     30        1           0.000000521   -0.000017022   -0.000004780
     31        8           0.000193782    0.000128019    0.000009928
     32        1          -0.000013393   -0.000093838    0.000095720
     33        1          -0.000121116    0.000033120    0.000040197
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000009614    0.000017988   -0.000010091
     36        1           0.000012317   -0.000009014   -0.000036312
     37        1          -0.000002573   -0.000000274   -0.000008736
     38        6           0.000061730    0.000036088    0.000027803
     39        1          -0.000020843   -0.000004339    0.000013465
     40        1          -0.000014131   -0.000011680    0.000040768
     41        6          -0.000060638    0.000021652   -0.000021934
     42        1           0.000056918   -0.000000848    0.000019535
     43        1           0.000014224   -0.000000939    0.000011794
     44        6          -0.000090836   -0.000170709   -0.000015605
     45        8          -0.000029044    0.000196907    0.000068252
     46        7          -0.000008441    0.000119844   -0.000014191
     47        1           0.000024321   -0.000025782    0.000017132
     48        1          -0.000000916    0.000002360    0.000001032
     49       30          -0.000120840   -0.000437295   -0.000346830
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000437295 RMS     0.000079908

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000268738 RMS     0.000044439
 Search for a local minimum.
 Step number  34 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34
 DE= -1.08D-05 DEPred=-1.12D-05 R= 9.62D-01
 TightC=F SS=  1.41D+00  RLast= 1.35D-01 DXNew= 2.1213D+00 4.0372D-01
 Trust test= 9.62D-01 RLast= 1.35D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00054   0.00096   0.00137   0.00231   0.00237
     Eigenvalues ---    0.00238   0.00272   0.00536   0.00614   0.00689
     Eigenvalues ---    0.00771   0.01250   0.01517   0.01568   0.01729
     Eigenvalues ---    0.01906   0.01937   0.02057   0.02078   0.02146
     Eigenvalues ---    0.02268   0.02319   0.02418   0.02529   0.03152
     Eigenvalues ---    0.03431   0.03615   0.03694   0.03730   0.04005
     Eigenvalues ---    0.04045   0.04107   0.04445   0.04707   0.04840
     Eigenvalues ---    0.04917   0.05266   0.05336   0.05349   0.05360
     Eigenvalues ---    0.05392   0.05443   0.05493   0.05550   0.05616
     Eigenvalues ---    0.06505   0.06644   0.08082   0.09229   0.09542
     Eigenvalues ---    0.09594   0.10866   0.11882   0.12176   0.12517
     Eigenvalues ---    0.12925   0.12984   0.13170   0.14484   0.14678
     Eigenvalues ---    0.15689   0.15918   0.15958   0.15990   0.15997
     Eigenvalues ---    0.15999   0.16001   0.16002   0.16004   0.16008
     Eigenvalues ---    0.16013   0.16023   0.16035   0.16048   0.16070
     Eigenvalues ---    0.16107   0.16170   0.16409   0.16457   0.17753
     Eigenvalues ---    0.20450   0.21945   0.22231   0.22626   0.23104
     Eigenvalues ---    0.23208   0.23503   0.23954   0.24450   0.25148
     Eigenvalues ---    0.25438   0.25910   0.27301   0.27766   0.27897
     Eigenvalues ---    0.28677   0.30389   0.31204   0.32335   0.33357
     Eigenvalues ---    0.33510   0.33665   0.33874   0.33895   0.33908
     Eigenvalues ---    0.33952   0.33975   0.33990   0.34056   0.34139
     Eigenvalues ---    0.34166   0.34183   0.34192   0.34202   0.34234
     Eigenvalues ---    0.34401   0.36124   0.36301   0.36393   0.36441
     Eigenvalues ---    0.39807   0.40138   0.42565   0.43132   0.44802
     Eigenvalues ---    0.44967   0.45130   0.45174   0.45351   0.46029
     Eigenvalues ---    0.50473   0.50926   0.51457   0.51801   0.53389
     Eigenvalues ---    0.53753   0.56591   0.700911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    34   33   32   31   30
 RFO step:  Lambda=-1.41737260D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.40161   -0.45864    0.06593   -0.25344    0.24453
 Iteration  1 RMS(Cart)=  0.00824617 RMS(Int)=  0.00005061
 Iteration  2 RMS(Cart)=  0.00003002 RMS(Int)=  0.00004705
 New curvilinear step failed, DQL= 1.06D-08 SP=-4.77D-01.
 ITry= 1 IFail=1 DXMaxC= 3.57D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00796814 RMS(Int)=  0.00005013
 Iteration  2 RMS(Cart)=  0.00002809 RMS(Int)=  0.00004708
 New curvilinear step failed, DQL= 9.39D-09 SP=-4.78D-01.
 ITry= 2 IFail=1 DXMaxC= 3.60D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00774221 RMS(Int)=  0.00004982
 Iteration  2 RMS(Cart)=  0.00002677 RMS(Int)=  0.00004710
 New curvilinear step failed, DQL= 8.53D-09 SP=-4.48D-01.
 ITry= 3 IFail=1 DXMaxC= 3.62D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00757305 RMS(Int)=  0.00004963
 Iteration  2 RMS(Cart)=  0.00002596 RMS(Int)=  0.00004711
 New curvilinear step failed, DQL= 7.76D-09 SP=-4.39D-01.
 ITry= 4 IFail=1 DXMaxC= 3.64D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00746453 RMS(Int)=  0.00004953
 Iteration  2 RMS(Cart)=  0.00002559 RMS(Int)=  0.00004712
 New curvilinear step failed, DQL= 7.13D-09 SP=-4.12D-01.
 ITry= 5 IFail=1 DXMaxC= 3.67D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.00741931 RMS(Int)=  0.00004950
 Iteration  2 RMS(Cart)=  0.00002557 RMS(Int)=  0.00004712
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00004712
 ITry= 6 IFail=0 DXMaxC= 3.69D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619   0.00000   0.00004   0.00000   0.00000  -7.67619
    Y1        6.25070  -0.00005  -0.00002   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00011   0.00000   0.00000   0.00000   3.45364
    X8        7.77061  -0.00005  -0.00003   0.00000   0.00000   7.77061
    Y8        4.32172   0.00007   0.00001   0.00000   0.00000   4.32172
    Z8        4.84352  -0.00001   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851   0.00001  -0.00001   0.00000   0.00000  -5.43851
   Y34       -6.71217   0.00005   0.00001   0.00000   0.00000  -6.71217
   Z34        4.72043   0.00001   0.00000   0.00000   0.00000   4.72043
    R1        2.93040   0.00009  -0.00006   0.00014   0.00003   2.93044
    R2        2.07136  -0.00001   0.00003  -0.00002   0.00010   2.07146
    R3        2.06875   0.00000  -0.00004   0.00004  -0.00013   2.06862
    R4        2.07572   0.00000  -0.00001   0.00002   0.00000   2.07573
    R5        2.84193   0.00003   0.00021   0.00005   0.00031   2.84224
    R6        2.06995  -0.00001   0.00001  -0.00003  -0.00001   2.06994
    R7        2.07744   0.00000  -0.00003   0.00005  -0.00001   2.07743
    R8        2.61848   0.00006   0.00010   0.00005   0.00014   2.61862
    R9        2.65198  -0.00012  -0.00022   0.00000  -0.00020   2.65177
   R10        2.66324   0.00003  -0.00001   0.00000   0.00002   2.66326
   R11        2.03695  -0.00003  -0.00007   0.00004  -0.00005   2.03690
   R12        2.57428   0.00005   0.00005   0.00014   0.00016   2.57445
   R13        1.91702  -0.00003  -0.00007   0.00005  -0.00004   1.91698
   R14        2.55273  -0.00009  -0.00014   0.00005  -0.00010   2.55263
   R15        2.03817   0.00000  -0.00005   0.00006  -0.00002   2.03816
   R16        3.83407   0.00014   0.00042   0.00057   0.00077   3.83484
   R17        2.91685  -0.00009   0.00015  -0.00007   0.00003   2.91688
   R18        2.07317   0.00002  -0.00031   0.00037  -0.00006   2.07311
   R19        2.07292   0.00002  -0.00033   0.00041  -0.00011   2.07281
   R20        2.06812  -0.00001  -0.00002   0.00003  -0.00004   2.06808
   R21        2.84495  -0.00007   0.00032  -0.00015   0.00026   2.84521
   R22        2.07814   0.00000  -0.00042   0.00043  -0.00020   2.07794
   R23        2.07784   0.00004  -0.00036   0.00045  -0.00014   2.07771
   R24        2.61762  -0.00008   0.00027  -0.00013   0.00028   2.61790
   R25        2.65391   0.00008  -0.00035   0.00048  -0.00015   2.65376
   R26        2.66695   0.00002  -0.00008   0.00026   0.00009   2.66705
   R27        2.03584   0.00001  -0.00019   0.00025  -0.00007   2.03577
   R28        2.57647   0.00000  -0.00010  -0.00002  -0.00017   2.57631
   R29        1.91802  -0.00002  -0.00008   0.00009  -0.00003   1.91798
   R30        2.54919  -0.00001  -0.00019   0.00025  -0.00007   2.54912
   R31        2.03776   0.00001  -0.00017   0.00021  -0.00006   2.03770
   R32        3.83137   0.00012  -0.00015   0.00048   0.00013   3.83150
   R33        1.84600   0.00004  -0.00012   0.00013  -0.00005   1.84595
   R34        1.84525  -0.00002  -0.00017   0.00021  -0.00006   1.84518
   R35        3.91463  -0.00015   0.00022  -0.00040   0.00002   3.91465
   R36        2.07332  -0.00002  -0.00009   0.00011  -0.00006   2.07325
   R37        2.07446  -0.00002  -0.00007   0.00007  -0.00003   2.07444
   R38        2.07023   0.00000  -0.00005   0.00005   0.00000   2.07023
   R39        2.91378  -0.00006   0.00007  -0.00016  -0.00003   2.91375
   R40        2.07750   0.00000  -0.00011   0.00010  -0.00006   2.07745
   R41        2.07578   0.00000  -0.00004   0.00009   0.00001   2.07578
   R42        2.95304  -0.00001  -0.00013   0.00004  -0.00013   2.95291
   R43        2.07485   0.00004  -0.00002   0.00013   0.00005   2.07490
   R44        2.06913   0.00001  -0.00003   0.00004  -0.00001   2.06912
   R45        2.86223   0.00002   0.00000   0.00017   0.00008   2.86231
   R46        2.44103   0.00008   0.00005   0.00002   0.00006   2.44109
   R47        2.54148  -0.00009  -0.00010   0.00001  -0.00010   2.54139
   R48        3.74292  -0.00008  -0.00045  -0.00039  -0.00065   3.74228
   R49        1.91820  -0.00001   0.00000   0.00001   0.00000   1.91820
   R50        1.91655   0.00000   0.00000  -0.00001   0.00000   1.91655
    A1        1.94635   0.00001  -0.00001   0.00020   0.00003   1.94638
    A2        1.91440   0.00003   0.00004   0.00013   0.00016   1.91456
    A3        1.95881  -0.00007  -0.00017  -0.00041  -0.00038   1.95843
    A4        1.88425  -0.00001  -0.00003   0.00000  -0.00002   1.88423
    A5        1.89107   0.00003   0.00009   0.00019   0.00012   1.89119
    A6        1.86574   0.00002   0.00009  -0.00011   0.00010   1.86584
    A7        1.98130  -0.00004   0.00016  -0.00023   0.00023   1.98153
    A8        1.91386   0.00003   0.00000   0.00026   0.00010   1.91396
    A9        1.90966  -0.00002  -0.00023  -0.00011  -0.00038   1.90928
   A10        1.88801   0.00001   0.00018   0.00007   0.00017   1.88818
   A11        1.91149   0.00003  -0.00013   0.00005  -0.00015   1.91134
   A12        1.85521  -0.00001   0.00003  -0.00003   0.00003   1.85524
   A13        2.30960   0.00003  -0.00014   0.00006  -0.00013   2.30947
   A14        2.14624   0.00000   0.00017   0.00000   0.00023   2.14647
   A15        1.82735  -0.00003  -0.00004  -0.00006  -0.00010   1.82725
   A16        1.91329   0.00002  -0.00003   0.00011   0.00006   1.91335
   A17        2.23522  -0.00002   0.00000  -0.00004  -0.00004   2.23518
   A18        2.13466   0.00001   0.00003  -0.00007  -0.00002   2.13464
   A19        1.91322   0.00003   0.00009   0.00001   0.00010   1.91333
   A20        2.18083  -0.00002  -0.00013  -0.00007  -0.00017   2.18066
   A21        2.18909  -0.00001   0.00004   0.00006   0.00007   2.18916
   A22        1.91063   0.00002  -0.00005   0.00002  -0.00004   1.91059
   A23        2.16769  -0.00002   0.00004  -0.00005   0.00002   2.16771
   A24        2.20486   0.00000   0.00001   0.00003   0.00002   2.20488
   A25        1.86028  -0.00003   0.00004  -0.00008  -0.00002   1.86025
   A26        2.22632  -0.00024  -0.00027  -0.00042  -0.00052   2.22580
   A27        2.19644   0.00027   0.00025   0.00052   0.00057   2.19701
   A28        1.94590  -0.00003   0.00005  -0.00028  -0.00010   1.94580
   A29        1.94604   0.00000   0.00001   0.00010   0.00008   1.94612
   A30        1.91638  -0.00003   0.00019  -0.00025   0.00012   1.91650
   A31        1.89963   0.00001  -0.00019   0.00011  -0.00019   1.89944
   A32        1.87742   0.00002  -0.00005   0.00011  -0.00001   1.87740
   A33        1.87586   0.00003  -0.00002   0.00023   0.00010   1.87597
   A34        1.97316  -0.00002   0.00060  -0.00019   0.00059   1.97376
   A35        1.90860  -0.00002  -0.00020   0.00004  -0.00023   1.90837
   A36        1.90941   0.00002  -0.00009  -0.00003  -0.00012   1.90929
   A37        1.90571   0.00003  -0.00007   0.00030   0.00006   1.90577
   A38        1.90671  -0.00002  -0.00013  -0.00030  -0.00030   1.90641
   A39        1.85662   0.00000  -0.00016   0.00021  -0.00004   1.85658
   A40        2.30599   0.00009   0.00057   0.00019   0.00077   2.30676
   A41        2.15087  -0.00010  -0.00046  -0.00026  -0.00071   2.15016
   A42        1.82633   0.00002  -0.00010   0.00007  -0.00006   1.82627
   A43        1.91339   0.00000   0.00005  -0.00012  -0.00005   1.91335
   A44        2.23570  -0.00001   0.00018  -0.00003   0.00018   2.23588
   A45        2.13396   0.00001  -0.00021   0.00014  -0.00013   2.13383
   A46        1.91379  -0.00003   0.00004   0.00003   0.00006   1.91385
   A47        2.18312   0.00002  -0.00019   0.00011  -0.00014   2.18298
   A48        2.18627   0.00001   0.00015  -0.00014   0.00008   2.18635
   A49        1.91036   0.00000   0.00018  -0.00016   0.00013   1.91050
   A50        2.16790   0.00000  -0.00008   0.00003  -0.00009   2.16781
   A51        2.20492   0.00000  -0.00009   0.00013  -0.00005   2.20488
   A52        1.86091   0.00001  -0.00016   0.00018  -0.00009   1.86082
   A53        2.16626  -0.00011   0.00006  -0.00005   0.00024   2.16650
   A54        2.25598   0.00010   0.00009  -0.00016  -0.00020   2.25577
   A55        1.94624   0.00010   0.00004   0.00011   0.00010   1.94634
   A56        2.08529  -0.00014   0.00078  -0.00029   0.00064   2.08593
   A57        2.24123   0.00003  -0.00082  -0.00016  -0.00090   2.24033
   A58        1.88442   0.00001   0.00003   0.00003   0.00006   1.88449
   A59        1.87792   0.00000  -0.00006   0.00014   0.00001   1.87794
   A60        1.94370   0.00002  -0.00004   0.00014   0.00005   1.94374
   A61        1.88133   0.00002  -0.00005   0.00009  -0.00003   1.88130
   A62        1.94672  -0.00005   0.00004  -0.00036  -0.00014   1.94658
   A63        1.92708   0.00000   0.00007  -0.00002   0.00004   1.92712
   A64        1.92021  -0.00002  -0.00006  -0.00014  -0.00010   1.92012
   A65        1.91024  -0.00004   0.00008  -0.00055  -0.00019   1.91006
   A66        1.94221   0.00003  -0.00007   0.00025  -0.00001   1.94220
   A67        1.86164   0.00001   0.00010   0.00000   0.00009   1.86173
   A68        1.91135   0.00001  -0.00005   0.00027   0.00010   1.91145
   A69        1.91647   0.00001   0.00001   0.00016   0.00011   1.91658
   A70        1.90018   0.00000  -0.00015   0.00017  -0.00009   1.90009
   A71        1.91332   0.00002   0.00007   0.00016   0.00013   1.91345
   A72        1.96537   0.00004   0.00029   0.00036   0.00053   1.96590
   A73        1.87819  -0.00001  -0.00008  -0.00025  -0.00019   1.87799
   A74        1.91141  -0.00003  -0.00017  -0.00029  -0.00033   1.91107
   A75        1.89343  -0.00002   0.00002  -0.00017  -0.00008   1.89335
   A76        2.14033   0.00004   0.00012  -0.00017   0.00004   2.14037
   A77        2.06277   0.00002  -0.00007   0.00023   0.00003   2.06280
   A78        2.07976  -0.00005  -0.00005  -0.00004  -0.00007   2.07969
   A79        2.10992   0.00003   0.00008   0.00005   0.00011   2.11003
   A80        2.11765  -0.00002  -0.00006   0.00002  -0.00005   2.11760
   A81        2.05559  -0.00001  -0.00002  -0.00007  -0.00006   2.05554
   A82        1.92905  -0.00005  -0.00033  -0.00003  -0.00014   1.92891
   A83        1.90832   0.00000  -0.00118   0.00061  -0.00100   1.90732
   A84        2.06659  -0.00002  -0.00151  -0.00220  -0.00260   2.06399
   A85        1.89973   0.00006  -0.00001  -0.00061  -0.00036   1.89937
   A86        2.02723   0.00002   0.00144   0.00177   0.00218   2.02940
   A87        1.59542   0.00003   0.00181   0.00062   0.00216   1.59759
   A88        2.80268   0.00001   0.00244  -0.00088   0.00181   2.80449
   A89        3.53191  -0.00018  -0.00220   0.00019  -0.00220   3.52970
    D1       -1.01064   0.00000  -0.00012  -0.00138  -0.00078  -1.01142
    D2        1.10314   0.00001   0.00022  -0.00126  -0.00034   1.10280
    D3        3.13156   0.00000   0.00011  -0.00121  -0.00046   3.13110
    D4       -3.09708  -0.00001  -0.00010  -0.00159  -0.00088  -3.09796
    D5       -0.98330   0.00000   0.00024  -0.00147  -0.00044  -0.98374
    D6        1.04511  -0.00001   0.00013  -0.00142  -0.00056   1.04455
    D7        1.11492  -0.00001  -0.00013  -0.00128  -0.00087   1.11405
    D8       -3.05449   0.00000   0.00020  -0.00115  -0.00042  -3.05492
    D9       -1.02607   0.00000   0.00010  -0.00111  -0.00055  -1.02662
   D10        2.22668   0.00001  -0.00007   0.00428   0.00213   2.22881
   D11       -0.91204   0.00001   0.00067   0.00361   0.00250  -0.90954
   D12        0.09846  -0.00001  -0.00030   0.00404   0.00173   0.10019
   D13       -3.04026  -0.00001   0.00044   0.00337   0.00211  -3.03815
   D14       -1.91653  -0.00002  -0.00036   0.00401   0.00168  -1.91484
   D15        1.22794  -0.00002   0.00038   0.00334   0.00206   1.23000
   D16       -3.13653   0.00000   0.00062  -0.00058   0.00025  -3.13627
   D17        0.01026   0.00001   0.00041   0.00003   0.00042   0.01069
   D18        0.00258   0.00000  -0.00002   0.00000  -0.00007   0.00251
   D19       -3.13382   0.00001  -0.00023   0.00061   0.00010  -3.13372
   D20        3.13694   0.00000  -0.00044   0.00035  -0.00021   3.13673
   D21        0.00502  -0.00001  -0.00061   0.00034  -0.00041   0.00461
   D22       -0.00246   0.00000   0.00013  -0.00016   0.00008  -0.00238
   D23       -3.13438  -0.00001  -0.00004  -0.00017  -0.00012  -3.13450
   D24       -0.00179   0.00000  -0.00009   0.00016   0.00004  -0.00175
   D25       -3.12544   0.00000  -0.00105  -0.00077  -0.00132  -3.12676
   D26        3.13496   0.00000   0.00010  -0.00041  -0.00012   3.13484
   D27        0.01131   0.00000  -0.00085  -0.00134  -0.00148   0.00983
   D28        0.00144   0.00000  -0.00020   0.00027  -0.00006   0.00138
   D29        3.14145   0.00000   0.00039   0.00005   0.00038  -3.14136
   D30        3.13330   0.00001  -0.00003   0.00028   0.00014   3.13344
   D31       -0.00988   0.00000   0.00055   0.00005   0.00058  -0.00930
   D32        0.00020   0.00000   0.00018  -0.00026   0.00001   0.00021
   D33        3.12424  -0.00001   0.00107   0.00063   0.00133   3.12557
   D34       -3.13976   0.00000  -0.00042  -0.00003  -0.00044  -3.14020
   D35       -0.01572   0.00000   0.00047   0.00087   0.00088  -0.01484
   D36       -2.56693   0.00008   0.00275   0.00347   0.00442  -2.56251
   D37        1.62537   0.00004   0.00370   0.00385   0.00558   1.63095
   D38       -0.16671   0.00001   0.00295   0.00377   0.00479  -0.16191
   D39        0.59588   0.00008   0.00164   0.00238   0.00283   0.59870
   D40       -1.49501   0.00004   0.00259   0.00276   0.00398  -1.49102
   D41        2.99610   0.00002   0.00185   0.00268   0.00320   2.99930
   D42       -1.06335   0.00000   0.00052  -0.00111  -0.00002  -1.06337
   D43        3.09267  -0.00001   0.00035  -0.00138  -0.00033   3.09234
   D44        1.06568  -0.00002   0.00070  -0.00164  -0.00008   1.06559
   D45        1.06384   0.00000   0.00032  -0.00109  -0.00028   1.06356
   D46       -1.06333  -0.00001   0.00015  -0.00137  -0.00059  -1.06392
   D47       -3.09032  -0.00002   0.00050  -0.00162  -0.00034  -3.09066
   D48        3.14091   0.00002   0.00043  -0.00091  -0.00002   3.14090
   D49        1.01374   0.00001   0.00025  -0.00118  -0.00033   1.01342
   D50       -1.01325   0.00000   0.00060  -0.00144  -0.00008  -1.01332
   D51       -0.05420   0.00002  -0.00795   0.00181  -0.00702  -0.06122
   D52        3.09017   0.00000  -0.00961   0.00209  -0.00853   3.08164
   D53        2.07459   0.00000  -0.00785   0.00194  -0.00687   2.06772
   D54       -1.06423  -0.00002  -0.00951   0.00222  -0.00838  -1.07261
   D55       -2.18474   0.00001  -0.00815   0.00219  -0.00706  -2.19180
   D56        0.95962  -0.00001  -0.00981   0.00247  -0.00856   0.95106
   D57       -3.13998   0.00000  -0.00170   0.00066  -0.00134  -3.14132
   D58       -0.01593  -0.00002  -0.00053  -0.00016  -0.00061  -0.01653
   D59       -0.00079   0.00002  -0.00027   0.00042  -0.00004  -0.00083
   D60        3.12327  -0.00001   0.00090  -0.00040   0.00070   3.12397
   D61        3.13924   0.00001   0.00128  -0.00027   0.00112   3.14036
   D62       -0.00390   0.00001   0.00108  -0.00016   0.00099  -0.00291
   D63       -0.00022  -0.00001   0.00001  -0.00006  -0.00004  -0.00026
   D64        3.13982   0.00000  -0.00019   0.00005  -0.00017   3.13966
   D65        0.00151  -0.00002   0.00044  -0.00063   0.00011   0.00162
   D66        3.13379  -0.00005  -0.00251  -0.00331  -0.00421   3.12958
   D67       -3.12376   0.00000  -0.00066   0.00013  -0.00058  -3.12434
   D68        0.00852  -0.00003  -0.00361  -0.00255  -0.00490   0.00362
   D69        0.00119  -0.00001   0.00027  -0.00034   0.00011   0.00130
   D70        3.14141   0.00002  -0.00010   0.00024   0.00004   3.14144
   D71       -3.13885  -0.00001   0.00047  -0.00045   0.00023  -3.13861
   D72        0.00137   0.00001   0.00010   0.00013   0.00016   0.00153
   D73       -0.00164   0.00002  -0.00043   0.00059  -0.00013  -0.00177
   D74       -3.13327   0.00005   0.00273   0.00345   0.00448  -3.12879
   D75        3.14137  -0.00001  -0.00005  -0.00001  -0.00005   3.14132
   D76        0.00974   0.00002   0.00312   0.00285   0.00456   0.01429
   D77        0.49828   0.00001   0.00252   0.00118   0.00320   0.50147
   D78        2.59432   0.00002   0.00087   0.00153   0.00166   2.59598
   D79       -1.92020   0.00009   0.00367   0.00271   0.00503  -1.91517
   D80       -2.65484  -0.00002  -0.00114  -0.00214  -0.00214  -2.65698
   D81       -0.55880  -0.00002  -0.00279  -0.00179  -0.00368  -0.56248
   D82        1.20987   0.00005   0.00001  -0.00061  -0.00031   1.20956
   D83       -2.04839  -0.00001  -0.00800   0.00048  -0.00773  -2.05611
   D84        2.12597   0.00002  -0.00690   0.00052  -0.00673   2.11924
   D85        0.06105  -0.00002  -0.00918  -0.00151  -0.00987   0.05118
   D86        0.92459  -0.00007  -0.00785  -0.00232  -0.00898   0.91561
   D87       -1.18424  -0.00004  -0.00675  -0.00229  -0.00799  -1.19222
   D88        3.03403  -0.00008  -0.00903  -0.00431  -0.01113   3.02290
   D89        3.10584  -0.00001   0.00053   0.00052   0.00079   3.10663
   D90        1.06566   0.00001   0.00040   0.00092   0.00085   1.06650
   D91       -1.05569   0.00001   0.00039   0.00093   0.00085  -1.05485
   D92       -1.07072  -0.00001   0.00058   0.00040   0.00081  -1.06991
   D93       -3.11090   0.00001   0.00045   0.00081   0.00086  -3.11004
   D94        1.05093   0.00000   0.00043   0.00081   0.00086   1.05180
   D95        1.02069  -0.00002   0.00059   0.00027   0.00071   1.02140
   D96       -1.01950   0.00000   0.00046   0.00067   0.00077  -1.01873
   D97       -3.14085   0.00000   0.00044   0.00067   0.00077  -3.14008
   D98        1.04104   0.00000  -0.00024   0.00252   0.00100   1.04204
   D99       -1.00930   0.00000  -0.00010   0.00264   0.00121  -1.00809
   D100      -3.11891  -0.00001  -0.00036   0.00251   0.00087  -3.11804
   D101      -3.11534   0.00000  -0.00039   0.00269   0.00095  -3.11440
   D102       1.11751   0.00000  -0.00025   0.00281   0.00116   1.11866
   D103      -0.99210  -0.00001  -0.00051   0.00267   0.00081  -0.99129
   D104      -1.07669   0.00002  -0.00029   0.00294   0.00118  -1.07551
   D105      -3.12702   0.00003  -0.00015   0.00306   0.00138  -3.12564
   D106       1.04656   0.00001  -0.00042   0.00292   0.00104   1.04760
   D107       1.86221   0.00005  -0.00119   0.01046   0.00408   1.86629
   D108      -1.25138   0.00002  -0.00121   0.00983   0.00369  -1.24769
   D109      -2.30411   0.00006  -0.00130   0.01071   0.00409  -2.30003
   D110       0.86548   0.00003  -0.00133   0.01008   0.00370   0.86918
   D111      -0.25874   0.00002  -0.00147   0.01015   0.00363  -0.25511
   D112       2.91086  -0.00001  -0.00149   0.00952   0.00324   2.91409
   D113      -0.74194   0.00000  -0.00586   0.00116  -0.00536  -0.74730
   D114       1.46274  -0.00007  -0.00551   0.00047  -0.00522   1.45752
   D115      -2.79320  -0.00001  -0.00436   0.00097  -0.00389  -2.79709
   D116       2.49777   0.00004  -0.00868   0.00257  -0.00749   2.49027
   D117      -1.58074  -0.00003  -0.00833   0.00188  -0.00735  -1.58809
   D118       0.44651   0.00003  -0.00718   0.00238  -0.00603   0.44048
   D119       3.11551   0.00004  -0.00008   0.00132   0.00061   3.11611
   D120      -0.01837   0.00001   0.00002   0.00097   0.00053  -0.01785
   D121       0.00092   0.00001  -0.00010   0.00072   0.00023   0.00115
   D122      -3.13296  -0.00001  -0.00001   0.00036   0.00015  -3.13281
         Item               Value     Threshold  Converged?
 Maximum Force            0.000268     0.000450     YES
 RMS     Force            0.000044     0.000300     YES
 Maximum Displacement     0.036896     0.001800     NO 
 RMS     Displacement     0.007418     0.001200     NO 
 Predicted change in Energy=-2.842540D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062063    3.307730    1.827585
      2          6           0       -4.103945    2.470707    0.522836
      3          6           0       -2.743482    2.067619    0.024006
      4          6           0       -2.205909    0.841004   -0.331850
      5          7           0       -1.699347    2.984311   -0.172429
      6          6           0       -0.592949    2.328339   -0.621374
      7          7           0       -0.865099    1.009858   -0.731779
      8          6           0        4.112028    2.286957    2.563083
      9          6           0        4.905193    1.526087    1.479336
     10          6           0        4.020946    0.860453    0.458587
     11          6           0        2.644077    0.753396    0.349419
     12          7           0        4.520157    0.171270   -0.658508
     13          6           0        3.483537   -0.321177   -1.394420
     14          7           0        2.316228    0.016582   -0.808813
     15          1           0       -3.554765    2.767865    2.635536
     16          1           0       -5.082319    3.528054    2.157482
     17          1           0       -3.556829    4.272704    1.685798
     18          1           0       -4.691129    1.560782    0.687386
     19          1           0       -4.628088    3.038968   -0.258751
     20          1           0       -2.689192   -0.122459   -0.328870
     21          1           0       -1.760982    3.981533    0.003081
     22          1           0        0.345812    2.808240   -0.848708
     23          1           0        3.503274    3.088670    2.126991
     24          1           0        3.457260    1.613410    3.129443
     25          1           0        4.804346    2.747639    3.274516
     26          1           0        5.539632    0.766378    1.958340
     27          1           0        5.586547    2.222138    0.969319
     28          1           0        1.892282    1.136378    1.019245
     29          1           0        5.503584    0.059204   -0.883103
     30          1           0        3.601422   -0.889706   -2.303053
     31          8           0        0.351532   -0.513581   -3.449241
     32          1           0        0.057580   -1.337459   -3.884008
     33          1           0        0.455761    0.213412   -4.092692
     34          6           0       -2.877936   -3.551925    2.497945
     35          1           0       -2.346561   -4.283789    3.118980
     36          1           0       -2.696336   -2.554691    2.919356
     37          1           0       -3.949873   -3.761259    2.583313
     38          6           0       -2.429509   -3.634060    1.024989
     39          1           0       -3.000318   -2.917445    0.417383
     40          1           0       -2.655886   -4.633389    0.629132
     41          6           0       -0.901537   -3.340668    0.880162
     42          1           0       -0.340883   -4.079073    1.468385
     43          1           0       -0.676519   -2.350726    1.290355
     44          6           0       -0.434033   -3.381244   -0.559981
     45          8           0       -0.128261   -2.315860   -1.223403
     46          7           0       -0.367816   -4.576422   -1.172983
     47          1           0       -0.081172   -4.648975   -2.144032
     48          1           0       -0.607709   -5.432969   -0.685783
     49         30           0        0.420640   -0.419659   -1.380981
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550720   0.000000
     3  C    2.555275   1.504051   0.000000
     4  C    3.767387   2.643664   1.385714   0.000000
     5  N    3.112409   2.555245   1.403257   2.208118   0.000000
     6  C    4.357908   3.695480   2.260372   2.213058   1.362339
     7  N    4.695864   3.768057   2.284380   1.409335   2.215244
     8  C    8.270351   8.467501   7.313894   7.098433   6.460759
     9  C    9.149164   9.108884   7.804709   7.370041   6.962377
    10  C    8.555603   8.283169   6.885027   6.276853   6.134386
    11  C    7.326794   6.965273   5.555076   4.898384   4.910666
    12  N    9.469559   9.003228   7.538065   6.767216   6.843369
    13  C    8.971419   8.309053   6.818654   5.903348   6.267519
    14  N    7.646231   7.001045   5.522772   4.621351   5.033611
    15  H    1.096171   2.203044   2.822873   3.786500   3.372550
    16  H    1.094668   2.178822   3.486366   4.657333   4.143506
    17  H    1.098427   2.213371   2.878452   4.203862   2.926295
    18  H    2.178900   1.095365   2.119029   2.780871   3.422935
    19  H    2.178397   1.099329   2.138973   3.271596   2.930523
    20  H    4.277998   3.074319   2.218989   1.077883   3.264397
    21  H    3.012938   2.835880   2.151467   3.189524   1.014423
    22  H    5.180869   4.668554   3.294525   3.263195   2.161256
    23  H    7.574428   7.799036   6.669862   6.610043   5.689067
    24  H    7.817018   8.043704   6.949766   6.681964   6.274737
    25  H    9.001140   9.327705   8.246087   8.110784   7.364473
    26  H    9.933182   9.897675   8.604932   8.077372   7.865254
    27  H    9.747348   9.703955   8.384919   8.020158   7.414090
    28  H    6.389242   6.162920   4.831979   4.325260   4.211264
    29  H   10.459558  10.004829   8.536432   7.768614   7.806633
    30  H    9.664867   8.868523   7.376909   6.372291   6.902588
    31  O    7.869380   6.673428   5.320259   4.253649   5.213334
    32  H    8.436323   7.158260   5.891781   4.742036   5.961569
    33  H    8.064442   6.869454   5.533575   4.649977   5.262208
    34  C    6.993312   6.455714   6.141476   5.268509   7.158377
    35  H    7.889348   7.446582   7.076496   6.179929   8.004846
    36  H    6.117609   5.742759   5.454449   4.726691   6.421345
    37  H    7.110156   6.565569   6.479294   5.720176   7.626382
    38  C    7.176199   6.350123   5.797386   4.681581   6.765337
    39  H    6.470609   5.501026   5.007152   3.913869   6.072160
    40  H    8.153219   7.250955   6.728845   5.576284   7.719250
    41  C    7.422111   6.644936   5.777139   4.544969   6.461410
    42  H    8.278953   7.612773   6.755778   5.561144   7.377607
    43  H    6.615788   5.965111   5.039618   3.893292   5.625703
    44  C    7.975303   6.991858   5.946824   4.584645   6.501655
    45  O    7.510532   6.462711   5.254551   3.882947   5.627137
    46  N    9.209274   8.154537   7.156805   5.782265   7.742013
    47  H    9.743223   8.601439   7.543270   6.159414   8.048153
    48  H    9.728792   8.726541   7.830973   6.483999   8.503282
    49  Zn   6.654544   5.696543   4.262888   3.096564   4.188312
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350795   0.000000
     8  C    5.681487   6.104006   0.000000
     9  C    5.940216   6.200951   1.543548   0.000000
    10  C    4.960749   5.031176   2.544034   1.505620   0.000000
    11  C    3.728435   3.680907   3.067083   2.643182   1.385333
    12  N    5.549611   5.450650   3.875738   2.560109   1.404310
    13  C    4.922933   4.595801   4.781128   3.700266   2.262453
    14  N    3.720573   3.333673   4.444005   3.770540   2.285713
    15  H    4.424138   4.654428   7.682202   8.628424   8.109791
    16  H    5.414407   5.698604   9.286596  10.208729   9.637000
    17  H    4.229442   4.871986   7.970206   8.899008   8.400724
    18  H    4.370020   4.117773   9.030014   9.629008   8.743172
    19  H    4.113251   4.301293   9.215090   9.807813   8.947976
    20  H    3.238241   2.184443   7.773369   7.978847   6.827309
    21  H    2.118324   3.189589   6.627024   7.255787   6.586298
    22  H    1.078545   2.171211   5.108467   5.277467   4.359988
    23  H    4.991058   5.619316   1.097042   2.196929   2.831343
    24  H    5.566323   5.827186   1.096882   2.197041   2.831635
    25  H    6.669675   7.156318   1.094381   2.173713   3.479172
    26  H    6.833974   6.951015   2.171618   1.099598   2.136473
    27  H    6.381830   6.781378   2.172208   1.099476   2.136853
    28  H    3.207612   3.268829   2.938459   3.072652   2.218486
    29  H    6.510391   6.441022   4.333071   2.844457   2.154147
    30  H    5.547667   5.101672   5.833625   4.673580   3.296319
    31  O    4.118906   3.344497   7.624459   7.013341   5.533867
    32  H    4.950358   4.037051   8.434448   7.775906   6.276720
    33  H    4.197947   3.697937   7.871926   7.250384   5.817504
    34  C    7.037672   5.940749   9.108040   9.348844   8.439351
    35  H    7.796515   6.711616   9.230228   9.435626   8.607326
    36  H    6.387878   5.421275   8.361956   8.746980   7.927198
    37  H    7.656511   6.577935  10.078471  10.372415   9.455614
    38  C    6.452415   5.205726   8.956332   8.979499   7.882248
    39  H    5.864528   4.615565   9.070573   9.130708   7.973227
    40  H    7.367844   6.074967   9.870968   9.789377   8.648206
    41  C    5.872604   4.639694   7.722578   7.600160   6.485212
    42  H    6.744298   5.568909   7.845580   7.677191   6.666646
    43  H    5.055229   3.926591   6.786613   6.798595   5.750624
    44  C    5.712124   4.415554   7.908774   7.533130   6.235087
    45  O    4.706055   3.441660   7.314605   6.884840   5.489442
    46  N    6.930417   5.625698   9.007394   8.489996   7.175156
    47  H    7.159840   5.884844   9.372673   8.724908   7.345392
    48  H    7.761589   6.448130   9.613964   9.138287   7.895644
    49  Zn   3.025865   2.029312   6.042165   5.663794   4.240861
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207819   0.000000
    13  C    2.213679   1.363324   0.000000
    14  N    1.411341   2.214458   1.348935   0.000000
    15  H    6.907246   9.099307   8.678733   7.341774   0.000000
    16  H    8.406248  10.554873  10.040243   8.710215   1.771961
    17  H    7.254148   9.357095   8.953113   7.670101   1.779480
    18  H    7.387242   9.412224   8.642965   7.329817   2.558058
    19  H    7.647097   9.595513   8.853179   7.593478   3.098776
    20  H    5.447105   7.222856   6.267174   5.030299   4.229762
    21  H    5.472236   7.376213   6.926132   5.744881   3.408880
    22  H    3.307554   4.941148   4.465016   3.417234   5.230305
    23  H    3.058020   4.159841   4.901814   4.412000   7.083604
    24  H    3.021493   4.190237   4.920229   4.400190   7.123567
    25  H    4.147283   4.710320   5.741179   5.506631   8.383522
    26  H    3.312557   2.870780   4.080601   4.313892   9.336626
    27  H    3.346582   2.827201   4.059355   4.326802   9.307936
    28  H    1.077282   3.263742   3.237644   2.185285   5.911384
    29  H    3.190266   1.014953   2.118189   3.188506  10.088178
    30  H    3.263726   2.162007   1.078303   2.169294   9.432841
    31  O    4.614197   5.063067   3.750835   3.333611   7.940501
    32  H    5.383637   5.709178   4.355234   4.048672   8.509240
    33  H    4.981231   5.321157   4.090707   3.779410   8.238847
    34  C    7.324246   8.863248   8.127520   7.116757   6.357419
    35  H    7.612501   9.014920   8.370372   7.460721   7.170725
    36  H    6.787343   8.503514   7.860539   6.755478   5.398801
    37  H    8.297744   9.885120   9.105609   8.064901   6.541276
    38  C    6.741471   8.100158   7.196725   6.261951   6.696618
    39  H    6.733415   8.200929   7.215512   6.194976   6.127835
    40  H    7.562095   8.731458   7.770614   6.957861   7.720893
    41  C    5.441913   6.640480   5.789639   4.947502   6.887317
    42  H    5.789199   6.798441   6.078127   5.387045   7.653224
    43  H    4.641905   6.096226   5.350995   4.355133   6.024432
    44  C    5.234216   6.097054   5.040601   4.378479   7.600121
    45  O    4.424925   5.302142   4.129539   3.404070   7.244073
    46  N    6.308420   6.833560   5.743610   5.332203   8.865664
    47  H    6.544454   6.827427   5.656757   5.412739   9.482596
    48  H    7.065187   7.596266   6.585657   6.185640   9.325769
    49  Zn   3.051887   4.204427   3.064509   2.027544   6.488186
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761849   0.000000
    18  H    2.486839   3.104510   0.000000
    19  H    2.506733   2.539876   1.756184   0.000000
    20  H    5.023470   4.912142   2.806035   3.709293   0.000000
    21  H    3.984766   2.478180   3.861874   3.029402   4.220725
    22  H    6.246593   4.878420   5.411702   5.014077   4.250939
    23  H    8.596883   7.172283   8.459027   8.474271   7.395217
    24  H    8.805395   7.638940   8.506624   8.881718   7.263060
    25  H    9.980128   8.646334   9.912917  10.076688   8.796304
    26  H   10.976901   9.752651  10.339965  10.651886   8.586903
    27  H   10.813965   9.397844  10.302791  10.320568   8.698866
    28  H    7.460614   6.322471   6.605418   6.911465   4.938825
    29  H   11.547269  10.317166  10.423691  10.579205   8.213510
    30  H   10.715425   9.685141   9.149537   9.345506   6.637612
    31  O    8.791866   8.034453   6.844202   6.899018   4.374437
    32  H    9.305449   8.692561   7.200534   7.365534   4.654029
    33  H    8.984534   8.122172   7.152275   6.966232   4.916289
    34  C    7.423027   7.895905   5.718878   7.355425   4.448342
    35  H    8.332692   8.759700   6.750457   8.380764   5.414955
    36  H    6.578233   6.991097   5.089008   6.717220   4.057927
    37  H    7.389036   8.093490   5.698080   7.401377   4.828146
    38  C    7.721128   8.014015   5.675851   7.142201   3.772494
    39  H    6.993364   7.322351   4.794399   6.211734   2.909577
    40  H    8.650583   9.013697   6.520227   7.971385   4.611655
    41  C    8.141857   8.103275   6.198580   7.475565   3.874834
    42  H    8.990242   8.952193   7.165373   8.487027   4.939582
    43  H    7.397502   7.233422   5.637425   6.860279   3.411439
    44  C    8.759542   8.566114   6.640965   7.674631   3.969740
    45  O    8.374032   7.976698   6.284842   7.060678   3.488490
    46  N    9.949928   9.831046   7.734163   8.773819   5.093044
    47  H   10.506108  10.312330   8.235880   9.128702   5.530455
    48  H   10.411831  10.417379   8.214163   9.387200   5.715022
    49  Zn   7.641186   6.873403   5.859221   6.221829   3.296410
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557488   0.000000
    23  H    5.746355   4.347757   0.000000
    24  H    6.527802   5.189837   1.784214   0.000000
    25  H    7.438301   6.073152   1.768023   1.766965   0.000000
    26  H    8.213357   6.246958   3.093257   2.534801   2.489651
    27  H    7.616775   5.577995   2.535962   3.093630   2.490366
    28  H    4.740658   2.945495   2.762940   2.670141   4.020265
    29  H    8.303247   5.844740   4.715884   4.764821   5.000241
    30  H    7.602803   5.137015   5.955031   5.983175   6.766578
    31  O    6.048744   4.218685   7.348745   7.579493   8.698966
    32  H    6.834348   5.146158   8.221650   8.333903   9.511271
    33  H    5.990664   4.155557   7.499260   7.945327   8.922346
    34  C    8.014046   7.876824   9.217101   8.198426   9.965191
    35  H    8.852530   8.560859   9.463496   8.274141  10.029988
    36  H    7.218155   7.225926   8.420839   7.435317   9.192447
    37  H    8.449832   8.566797  10.133072   9.167930  10.930685
    38  C    7.712877   7.260605   9.033682   8.162029   9.905307
    39  H    7.021645   6.751522   9.016256   8.341716  10.058288
    40  H    8.683874   8.159169   9.990446   9.090907  10.822785
    41  C    7.424456   6.507991   7.892612   6.971460   8.680870
    42  H    8.314876   7.299011   8.160137   7.041972   8.737248
    43  H    6.552148   5.677648   6.910691   6.015375   7.744036
    44  C    7.502555   6.245098   8.036292   7.328068   8.927889
    45  O    6.620212   5.159607   7.322713   6.873310   8.378599
    46  N    8.750008   7.426147   9.199390   8.453170  10.008665
    47  H    9.050830   7.580912   9.537349   8.918940  10.389362
    48  H    9.509859   8.297788   9.870674   8.985064  10.578122
    49  Zn   5.103489   3.272346   5.840965   5.805028   7.135987
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760569   0.000000
    28  H    3.784437   3.850839   0.000000
    29  H    2.928343   2.848971   4.221461   0.000000
    30  H    4.965757   4.932820   4.250158   2.556347   0.000000
    31  O    7.602408   7.376531   5.006360   5.784184   3.466554
    32  H    8.283240   8.172820   5.790327   6.372994   3.906241
    33  H    7.922532   7.482239   5.389560   5.983791   3.783498
    34  C    9.475989  10.359729   6.849943   9.732503   8.492296
    35  H    9.436276  10.482477   7.194087   9.823596   8.734801
    36  H    8.932201   9.758426   6.187877   9.409029   8.349101
    37  H   10.532843  11.373184   7.782283  10.769393   9.441634
    38  C    9.151077   9.927502   6.437001   8.956282   7.414815
    39  H    9.427398  10.022684   6.382261   9.103189   7.422632
    40  H    9.904079  10.726214   7.357188   9.533322   7.859184
    41  C    7.714852   8.546811   5.279082   7.462828   6.034626
    42  H    7.635372   8.665377   5.691193   7.537415   6.319618
    43  H    6.985919   7.761452   4.339600   6.980355   5.774768
    44  C    7.696063   8.365646   5.321147   6.869963   5.052817
    45  O    7.193656   7.619743   4.585849   6.121635   4.136435
    46  N    8.558541   9.287858   6.523035   7.486414   5.533876
    47  H    8.817535   9.435474   6.882670   7.412583   5.264873
    48  H    9.122121   9.985431   7.232800   8.218930   6.401061
    49  Zn   6.225900   6.260159   3.216841   5.129670   3.344927
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976834   0.000000
    33  H    0.976428   1.614713   0.000000
    34  C    7.418223   7.365490   8.290224   0.000000
    35  H    8.039634   7.968852   8.949081   1.097119   0.000000
    36  H    7.349467   7.439857   8.171103   1.097744   1.775380
    37  H    8.089574   7.985031   8.931778   1.095517   1.769347
    38  C    6.122934   5.963073   7.022712   1.541892   2.194044
    39  H    5.653692   5.508998   6.487490   2.178597   3.097245
    40  H    6.530735   6.212446   7.447781   2.170560   2.533228
    41  C    5.320370   5.256432   6.261232   2.562812   2.826637
    42  H    6.113527   6.026884   7.070053   2.788282   2.605594
    43  H    5.186113   5.323499   6.069107   2.783414   3.141599
    44  C    4.145893   3.932925   5.117943   3.918253   4.243478
    45  O    2.903923   2.840885   3.869253   4.789259   5.258317
    46  N    4.712270   4.245174   5.669699   4.563552   4.735189
    47  H    4.358014   3.743381   5.265774   5.529319   5.741485
    48  H    5.723392   5.238745   6.679792   4.339168   4.338254
    49  Zn   2.071545   2.690597   2.784850   5.978107   6.545117
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.772029   0.000000
    38  C    2.196556   2.180839   0.000000
    39  H    2.546344   2.510962   1.099338   0.000000
    40  H    3.093178   2.500767   1.098457   1.762934   0.000000
    41  C    2.827964   3.517097   1.562611   2.190472   2.193600
    42  H    3.158674   3.790631   2.181054   3.086515   2.524054
    43  H    2.602865   3.791595   2.188685   2.546231   3.092840
    44  C    4.231666   4.731368   2.560854   2.784990   2.813980
    45  O    4.880010   5.584352   3.476875   3.361962   3.897654
    46  N    5.124124   5.254083   3.157485   3.494501   2.913096
    47  H    6.071492   6.172737   4.072768   4.252112   3.784156
    48  H    5.063979   4.965044   3.079249   3.642720   2.561905
    49  Zn   5.724229   6.781099   4.923862   4.601738   5.591161
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097989   0.000000
    43  H    1.094932   1.769613   0.000000
    44  C    1.514668   2.147070   2.131786   0.000000
    45  O    2.464381   3.224880   2.573088   1.291770   0.000000
    46  N    2.455066   2.687918   3.334225   1.344844   2.273778
    47  H    3.395647   3.666305   4.175093   2.059337   2.508625
    48  H    2.629875   2.558255   3.661978   2.062902   3.199261
    49  Zn   3.923419   4.700012   3.474020   3.189905   1.980329
                   46         47         48         49
    46  N    0.000000
    47  H    1.015069   0.000000
    48  H    1.014192   1.737348   0.000000
    49  Zn   4.235989   4.326797   5.164695   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.478421   -4.554800    0.880638
      2          6           0        3.617018   -3.495043   -0.242945
      3          6           0        2.346619   -2.736579   -0.513107
      4          6           0        2.064628   -1.381348   -0.576620
      5          7           0        1.119153   -3.367787   -0.766161
      6          6           0        0.153990   -2.427562   -0.967166
      7          7           0        0.696370   -1.195222   -0.858492
      8          6           0       -4.220166   -2.100906    2.643838
      9          6           0       -4.897691   -0.993139    1.809362
     10          6           0       -3.957215   -0.322982    0.843295
     11          6           0       -2.599375   -0.471857    0.612525
     12          7           0       -4.365862    0.664412   -0.067828
     13          6           0       -3.296198    1.080252   -0.803727
     14          7           0       -2.194440    0.405148   -0.416442
     15          1           0        3.151609   -4.100913    1.823384
     16          1           0        4.446003   -5.036023    1.055296
     17          1           0        2.769137   -5.350559    0.615639
     18          1           0        4.395734   -2.772984    0.025492
     19          1           0        3.955793   -3.984868   -1.166973
     20          1           0        2.743406   -0.554410   -0.445221
     21          1           0        0.975393   -4.371767   -0.786440
     22          1           0       -0.878608   -2.654697   -1.180263
     23          1           0       -3.827381   -2.901701    2.005128
     24          1           0       -3.401097   -1.700703    3.253850
     25          1           0       -4.949031   -2.549761    3.325713
     26          1           0       -5.321840   -0.236242    2.484877
     27          1           0       -5.743948   -1.421102    1.252995
     28          1           0       -1.906926   -1.124856    1.117147
     29          1           0       -5.314222    1.013091   -0.163576
     30          1           0       -3.346071    1.833724   -1.573487
     31          8           0       -0.332892    1.060425   -3.103115
     32          1           0        0.103590    1.880324   -3.405531
     33          1           0       -0.631893    0.515231   -3.855958
     34          6           0        3.845493    2.120146    2.934114
     35          1           0        3.524765    2.800939    3.732440
     36          1           0        3.480282    1.114442    3.179516
     37          1           0        4.940556    2.090331    2.944302
     38          6           0        3.332958    2.587955    1.557198
     39          1           0        3.696247    1.911207    0.770701
     40          1           0        3.743870    3.581562    1.332468
     41          6           0        1.771632    2.639959    1.520995
     42          1           0        1.421707    3.339524    2.291541
     43          1           0        1.364974    1.652161    1.761334
     44          6           0        1.233629    3.065039    0.170411
     45          8           0        0.664036    2.239580   -0.643745
     46          7           0        1.387888    4.348781   -0.199475
     47          1           0        1.062718    4.673043   -1.104728
     48          1           0        1.837115    5.023017    0.410595
     49         30           0       -0.289508    0.562994   -1.092648
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011070      0.1620222      0.1198407
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.0540675202 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12349 LenP2D=   47360.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000098    0.000075    0.000419 Ang=  -0.05 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09106213     A.U. after    9 cycles
            NFock=  9  Conv=0.51D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12349 LenP2D=   47360.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000011111   -0.000062100   -0.000108579
      3        6           0.000010651    0.000027580    0.000069627
      4        6           0.000030988   -0.000121513    0.000040894
      5        7          -0.000062470    0.000000256   -0.000001217
      6        6          -0.000139218   -0.000049791   -0.000006232
      7        7           0.000191054    0.000286690    0.000038477
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000108152   -0.000007690    0.000007155
     10        6          -0.000263425    0.000120619    0.000230208
     11        6           0.000149007    0.000041843   -0.000009735
     12        7           0.000129561   -0.000053385   -0.000062713
     13        6          -0.000000145    0.000037215   -0.000054942
     14        7           0.000132215   -0.000047873    0.000089155
     15        1          -0.000024340    0.000023305   -0.000026463
     16        1          -0.000039092    0.000014919    0.000009016
     17        1          -0.000000056   -0.000003230   -0.000017200
     18        1           0.000013416    0.000004834   -0.000038657
     19        1          -0.000019209    0.000013920    0.000009229
     20        1          -0.000007103    0.000017152   -0.000004664
     21        1           0.000008690   -0.000004248   -0.000014259
     22        1          -0.000000292    0.000016767   -0.000002773
     23        1          -0.000016044    0.000023170   -0.000034333
     24        1          -0.000039183   -0.000049511    0.000030937
     25        1           0.000031364   -0.000014971   -0.000018207
     26        1           0.000040107   -0.000053863    0.000030468
     27        1           0.000028492    0.000052353   -0.000067395
     28        1          -0.000012128    0.000025972    0.000036528
     29        1          -0.000006042   -0.000004668   -0.000013068
     30        1           0.000001648   -0.000024828   -0.000027907
     31        8           0.000198013    0.000066723    0.000076021
     32        1          -0.000044659   -0.000080962    0.000061159
     33        1          -0.000096659    0.000045949    0.000007264
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000000011    0.000003051    0.000002007
     36        1           0.000017352   -0.000005915   -0.000022575
     37        1          -0.000001520   -0.000000005   -0.000012369
     38        6           0.000055577    0.000009941    0.000033924
     39        1          -0.000028841   -0.000000119   -0.000005178
     40        1          -0.000013378   -0.000007655    0.000021851
     41        6          -0.000024355    0.000030445   -0.000012471
     42        1           0.000057704   -0.000001288    0.000020610
     43        1           0.000004837    0.000004314   -0.000000486
     44        6          -0.000087288   -0.000079859   -0.000040619
     45        8          -0.000007291    0.000121358    0.000074552
     46        7          -0.000004014    0.000066015   -0.000021630
     47        1           0.000018140   -0.000021756    0.000022132
     48        1           0.000002994   -0.000001425    0.000003688
     49       30          -0.000180263   -0.000271523   -0.000309027
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000309027 RMS     0.000072651

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000266298 RMS     0.000042793
 Search for a local minimum.
 Step number  35 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
 DE= -3.88D-06 DEPred=-2.84D-06 R= 1.37D+00
 TightC=F SS=  1.41D+00  RLast= 3.84D-02 DXNew= 2.1213D+00 1.1516D-01
 Trust test= 1.37D+00 RLast= 3.84D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00048   0.00095   0.00154   0.00231   0.00237
     Eigenvalues ---    0.00240   0.00271   0.00499   0.00556   0.00644
     Eigenvalues ---    0.00857   0.01068   0.01518   0.01590   0.01713
     Eigenvalues ---    0.01905   0.01936   0.02054   0.02080   0.02144
     Eigenvalues ---    0.02260   0.02328   0.02421   0.02535   0.03148
     Eigenvalues ---    0.03443   0.03618   0.03698   0.03736   0.04003
     Eigenvalues ---    0.04066   0.04115   0.04447   0.04695   0.04842
     Eigenvalues ---    0.04907   0.05244   0.05333   0.05350   0.05355
     Eigenvalues ---    0.05368   0.05436   0.05492   0.05547   0.05596
     Eigenvalues ---    0.06035   0.06600   0.08070   0.09217   0.09551
     Eigenvalues ---    0.09596   0.10900   0.11853   0.12094   0.12527
     Eigenvalues ---    0.12919   0.12986   0.13180   0.14065   0.14773
     Eigenvalues ---    0.15535   0.15859   0.15972   0.15992   0.15998
     Eigenvalues ---    0.16001   0.16001   0.16002   0.16005   0.16009
     Eigenvalues ---    0.16013   0.16021   0.16036   0.16051   0.16073
     Eigenvalues ---    0.16117   0.16202   0.16245   0.16452   0.17442
     Eigenvalues ---    0.20456   0.21954   0.22186   0.22675   0.23013
     Eigenvalues ---    0.23230   0.23418   0.24097   0.24223   0.25093
     Eigenvalues ---    0.25431   0.25794   0.27323   0.27652   0.27780
     Eigenvalues ---    0.28528   0.30403   0.31362   0.32411   0.33454
     Eigenvalues ---    0.33620   0.33791   0.33872   0.33897   0.33941
     Eigenvalues ---    0.33954   0.33985   0.34002   0.34042   0.34139
     Eigenvalues ---    0.34165   0.34174   0.34198   0.34200   0.34234
     Eigenvalues ---    0.34805   0.36173   0.36351   0.36393   0.36463
     Eigenvalues ---    0.39714   0.40191   0.42598   0.43125   0.44922
     Eigenvalues ---    0.45004   0.45137   0.45174   0.45411   0.46181
     Eigenvalues ---    0.50443   0.50948   0.51490   0.51835   0.53361
     Eigenvalues ---    0.53632   0.56454   0.700071000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    35   34   33   32   31
 RFO step:  Lambda=-1.30664584D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.02957   -0.45711   -0.85360    0.28379   -0.00265
 Iteration  1 RMS(Cart)=  0.02631842 RMS(Int)=  0.00034345
 Iteration  2 RMS(Cart)=  0.00043172 RMS(Int)=  0.00001408
 New curvilinear step failed, DQL= 1.59D-06 SP=-1.18D-02.
 ITry= 1 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02533330 RMS(Int)=  0.00031778
 Iteration  2 RMS(Cart)=  0.00039967 RMS(Int)=  0.00001377
 New curvilinear step failed, DQL= 1.44D-06 SP=-1.10D-02.
 ITry= 2 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02435034 RMS(Int)=  0.00029313
 Iteration  2 RMS(Cart)=  0.00036895 RMS(Int)=  0.00001350
 New curvilinear step failed, DQL= 1.31D-06 SP=-9.97D-03.
 ITry= 3 IFail=1 DXMaxC= 1.09D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02336991 RMS(Int)=  0.00026950
 Iteration  2 RMS(Cart)=  0.00033956 RMS(Int)=  0.00001325
 New curvilinear step failed, DQL= 1.21D-06 SP=-9.05D-03.
 ITry= 4 IFail=1 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02239245 RMS(Int)=  0.00024690
 Iteration  2 RMS(Cart)=  0.00031150 RMS(Int)=  0.00001304
 New curvilinear step failed, DQL= 1.13D-06 SP=-8.44D-03.
 ITry= 5 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02141849 RMS(Int)=  0.00022532
 Iteration  2 RMS(Cart)=  0.00028475 RMS(Int)=  0.00001285
 New curvilinear step failed, DQL= 1.06D-06 SP=-8.30D-03.
 ITry= 6 IFail=1 DXMaxC= 9.65D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02044860 RMS(Int)=  0.00020478
 Iteration  2 RMS(Cart)=  0.00025932 RMS(Int)=  0.00001269
 New curvilinear step failed, DQL= 1.01D-06 SP=-7.43D-03.
 ITry= 7 IFail=1 DXMaxC= 9.22D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01948352 RMS(Int)=  0.00018527
 Iteration  2 RMS(Cart)=  0.00023520 RMS(Int)=  0.00001256
 New curvilinear step failed, DQL= 9.66D-07 SP=-6.59D-03.
 ITry= 8 IFail=1 DXMaxC= 8.80D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01852409 RMS(Int)=  0.00016680
 Iteration  2 RMS(Cart)=  0.00021239 RMS(Int)=  0.00001244
 New curvilinear step failed, DQL= 9.33D-07 SP=-6.06D-03.
 ITry= 9 IFail=1 DXMaxC= 8.37D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01757134 RMS(Int)=  0.00014937
 Iteration  2 RMS(Cart)=  0.00019090 RMS(Int)=  0.00001235
 Iteration  3 RMS(Cart)=  0.00000009 RMS(Int)=  0.00001235
 ITry=10 IFail=0 DXMaxC= 7.95D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00009   0.00006   0.00000   0.00000  -7.67619
    Y1        6.25070   0.00000  -0.00003   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00010   0.00001   0.00000   0.00000   3.45364
    X8        7.77061  -0.00003  -0.00005   0.00000   0.00000   7.77061
    Y8        4.32172   0.00006   0.00001   0.00000   0.00000   4.32172
    Z8        4.84352   0.00007   0.00000   0.00000   0.00000   4.84352
   X34       -5.43851   0.00003  -0.00001   0.00000   0.00000  -5.43851
   Y34       -6.71217   0.00003   0.00001   0.00000   0.00000  -6.71217
   Z34        4.72043   0.00002   0.00000   0.00000   0.00000   4.72043
    R1        2.93044   0.00008  -0.00002   0.00012  -0.00001   2.93043
    R2        2.07146  -0.00004   0.00005  -0.00010   0.00008   2.07154
    R3        2.06862   0.00004  -0.00008   0.00011  -0.00012   2.06850
    R4        2.07573   0.00000   0.00003   0.00002   0.00004   2.07577
    R5        2.84224  -0.00006   0.00031  -0.00015   0.00029   2.84253
    R6        2.06994  -0.00002  -0.00002  -0.00003  -0.00002   2.06992
    R7        2.07743   0.00001   0.00000   0.00006   0.00000   2.07744
    R8        2.61862   0.00001   0.00013   0.00002   0.00012   2.61874
    R9        2.65177  -0.00006  -0.00039   0.00009  -0.00038   2.65140
   R10        2.66326   0.00001  -0.00005   0.00001  -0.00005   2.66320
   R11        2.03690  -0.00001  -0.00008   0.00006  -0.00008   2.03683
   R12        2.57445   0.00000   0.00005   0.00008   0.00006   2.57451
   R13        1.91698  -0.00001  -0.00011   0.00007  -0.00010   1.91688
   R14        2.55263  -0.00004  -0.00023   0.00007  -0.00023   2.55240
   R15        2.03816   0.00001  -0.00004   0.00005  -0.00004   2.03812
   R16        3.83484   0.00009   0.00061   0.00045   0.00064   3.83549
   R17        2.91688  -0.00011  -0.00021   0.00016  -0.00022   2.91667
   R18        2.07311   0.00004  -0.00021   0.00036  -0.00014   2.07297
   R19        2.07281   0.00007  -0.00027   0.00036  -0.00021   2.07260
   R20        2.06808   0.00000  -0.00013   0.00015  -0.00015   2.06794
   R21        2.84521  -0.00015  -0.00005  -0.00005  -0.00005   2.84515
   R22        2.07794   0.00007  -0.00039   0.00046  -0.00035   2.07759
   R23        2.07771   0.00008  -0.00021   0.00040  -0.00017   2.07754
   R24        2.61790  -0.00018  -0.00003  -0.00015  -0.00005   2.61785
   R25        2.65376   0.00015  -0.00013   0.00051  -0.00008   2.65369
   R26        2.66705   0.00003  -0.00009   0.00023  -0.00006   2.66699
   R27        2.03577   0.00004  -0.00021   0.00031  -0.00017   2.03559
   R28        2.57631   0.00001  -0.00006   0.00001  -0.00006   2.57625
   R29        1.91798   0.00000  -0.00009   0.00009  -0.00008   1.91791
   R30        2.54912   0.00003  -0.00018   0.00024  -0.00016   2.54896
   R31        2.03770   0.00004  -0.00017   0.00025  -0.00014   2.03755
   R32        3.83150   0.00011  -0.00032   0.00067  -0.00025   3.83125
   R33        1.84595   0.00005  -0.00006   0.00015  -0.00005   1.84590
   R34        1.84518   0.00002  -0.00018   0.00020  -0.00016   1.84502
   R35        3.91465  -0.00015  -0.00064  -0.00085  -0.00073   3.91392
   R36        2.07325   0.00000  -0.00010   0.00014  -0.00010   2.07316
   R37        2.07444  -0.00001  -0.00005   0.00007  -0.00003   2.07441
   R38        2.07023   0.00000  -0.00009   0.00004  -0.00009   2.07014
   R39        2.91375  -0.00005  -0.00007  -0.00004  -0.00007   2.91369
   R40        2.07745   0.00002  -0.00007   0.00009  -0.00006   2.07739
   R41        2.07578   0.00000  -0.00003   0.00010  -0.00002   2.07577
   R42        2.95291   0.00001  -0.00040   0.00005  -0.00039   2.95252
   R43        2.07490   0.00004   0.00020   0.00017   0.00022   2.07512
   R44        2.06912   0.00000  -0.00010   0.00006  -0.00009   2.06903
   R45        2.86231   0.00000   0.00018   0.00025   0.00021   2.86251
   R46        2.44109   0.00003   0.00006  -0.00001   0.00007   2.44116
   R47        2.54139  -0.00004  -0.00017  -0.00002  -0.00017   2.54121
   R48        3.74228  -0.00006  -0.00045  -0.00035  -0.00048   3.74179
   R49        1.91820  -0.00001  -0.00001  -0.00001  -0.00001   1.91819
   R50        1.91655   0.00000   0.00002  -0.00002   0.00002   1.91656
    A1        1.94638   0.00001   0.00015   0.00019   0.00015   1.94653
    A2        1.91456   0.00000   0.00025  -0.00013   0.00026   1.91482
    A3        1.95843  -0.00003  -0.00048   0.00000  -0.00048   1.95795
    A4        1.88423   0.00000  -0.00006   0.00002  -0.00005   1.88419
    A5        1.89119   0.00001   0.00023   0.00011   0.00022   1.89141
    A6        1.86584   0.00001  -0.00010  -0.00020  -0.00009   1.86575
    A7        1.98153  -0.00006   0.00011  -0.00020   0.00009   1.98162
    A8        1.91396   0.00005   0.00028   0.00011   0.00029   1.91425
    A9        1.90928   0.00000  -0.00050   0.00018  -0.00049   1.90879
   A10        1.88818   0.00000   0.00039  -0.00032   0.00036   1.88853
   A11        1.91134   0.00004  -0.00020   0.00022  -0.00018   1.91117
   A12        1.85524  -0.00001  -0.00007   0.00002  -0.00007   1.85517
   A13        2.30947   0.00002  -0.00005  -0.00006  -0.00006   2.30940
   A14        2.14647  -0.00002   0.00014  -0.00003   0.00014   2.14661
   A15        1.82725   0.00000  -0.00009   0.00009  -0.00008   1.82717
   A16        1.91335   0.00000  -0.00005   0.00003  -0.00005   1.91330
   A17        2.23518  -0.00001  -0.00001  -0.00002  -0.00001   2.23516
   A18        2.13464   0.00001   0.00006  -0.00001   0.00006   2.13471
   A19        1.91333  -0.00001   0.00019  -0.00017   0.00017   1.91350
   A20        2.18066   0.00001  -0.00028   0.00015  -0.00027   2.18039
   A21        2.18916  -0.00001   0.00009   0.00003   0.00010   2.18925
   A22        1.91059   0.00002  -0.00013   0.00015  -0.00012   1.91047
   A23        2.16771  -0.00002   0.00006  -0.00012   0.00005   2.16776
   A24        2.20488   0.00000   0.00007  -0.00003   0.00007   2.20495
   A25        1.86025  -0.00002   0.00008  -0.00009   0.00008   1.86033
   A26        2.22580  -0.00025   0.00004  -0.00094  -0.00006   2.22573
   A27        2.19701   0.00027  -0.00010   0.00104   0.00001   2.19702
   A28        1.94580  -0.00002  -0.00001   0.00001  -0.00001   1.94579
   A29        1.94612   0.00000   0.00004  -0.00012   0.00003   1.94615
   A30        1.91650  -0.00005   0.00023  -0.00030   0.00023   1.91673
   A31        1.89944   0.00001  -0.00014   0.00001  -0.00018   1.89926
   A32        1.87740   0.00003  -0.00027   0.00008  -0.00026   1.87714
   A33        1.87597   0.00002   0.00015   0.00034   0.00019   1.87616
   A34        1.97376  -0.00008   0.00037  -0.00035   0.00036   1.97412
   A35        1.90837   0.00001  -0.00011   0.00018  -0.00010   1.90827
   A36        1.90929   0.00005   0.00001  -0.00004   0.00000   1.90929
   A37        1.90577   0.00003  -0.00007   0.00034  -0.00004   1.90573
   A38        1.90641   0.00000  -0.00026  -0.00017  -0.00028   1.90613
   A39        1.85658   0.00000   0.00003   0.00007   0.00003   1.85661
   A40        2.30676   0.00003   0.00062   0.00003   0.00063   2.30739
   A41        2.15016  -0.00007  -0.00059  -0.00007  -0.00060   2.14955
   A42        1.82627   0.00004  -0.00003   0.00004  -0.00003   1.82624
   A43        1.91335   0.00000   0.00011  -0.00015   0.00010   1.91345
   A44        2.23588  -0.00002   0.00006  -0.00005   0.00005   2.23594
   A45        2.13383   0.00002  -0.00016   0.00019  -0.00014   2.13369
   A46        1.91385  -0.00004  -0.00012   0.00011  -0.00011   1.91374
   A47        2.18298   0.00003  -0.00007   0.00008  -0.00006   2.18292
   A48        2.18635   0.00001   0.00019  -0.00019   0.00017   2.18652
   A49        1.91050  -0.00004   0.00022  -0.00029   0.00020   1.91069
   A50        2.16781   0.00002  -0.00005   0.00011  -0.00004   2.16777
   A51        2.20488   0.00002  -0.00017   0.00018  -0.00016   2.20472
   A52        1.86082   0.00004  -0.00019   0.00030  -0.00017   1.86065
   A53        2.16650  -0.00006  -0.00022  -0.00062  -0.00029   2.16621
   A54        2.25577   0.00002   0.00033   0.00031   0.00035   2.25612
   A55        1.94634   0.00007   0.00034   0.00011   0.00035   1.94670
   A56        2.08593  -0.00011  -0.00117  -0.00089  -0.00125   2.08467
   A57        2.24033   0.00003   0.00064   0.00049   0.00069   2.24102
   A58        1.88449   0.00001   0.00003   0.00002   0.00003   1.88452
   A59        1.87794   0.00001   0.00004   0.00012   0.00006   1.87800
   A60        1.94374   0.00001   0.00017   0.00008   0.00018   1.94392
   A61        1.88130   0.00002   0.00000   0.00000  -0.00001   1.88129
   A62        1.94658  -0.00004  -0.00022  -0.00023  -0.00026   1.94633
   A63        1.92712  -0.00001  -0.00001   0.00002  -0.00001   1.92711
   A64        1.92012  -0.00002  -0.00014  -0.00004  -0.00015   1.91997
   A65        1.91006  -0.00003  -0.00005  -0.00070  -0.00013   1.90993
   A66        1.94220   0.00005   0.00005   0.00024   0.00009   1.94228
   A67        1.86173   0.00001  -0.00037  -0.00001  -0.00037   1.86136
   A68        1.91145   0.00000   0.00014   0.00031   0.00016   1.91161
   A69        1.91658   0.00000   0.00036   0.00020   0.00038   1.91695
   A70        1.90009   0.00001   0.00002   0.00022   0.00004   1.90014
   A71        1.91345   0.00003   0.00016   0.00017   0.00018   1.91363
   A72        1.96590  -0.00002   0.00096   0.00098   0.00104   1.96694
   A73        1.87799  -0.00001  -0.00022  -0.00031  -0.00025   1.87774
   A74        1.91107  -0.00001  -0.00063  -0.00045  -0.00067   1.91041
   A75        1.89335   0.00000  -0.00034  -0.00067  -0.00040   1.89294
   A76        2.14037   0.00003  -0.00003  -0.00022  -0.00004   2.14033
   A77        2.06280   0.00000   0.00009   0.00030   0.00012   2.06292
   A78        2.07969  -0.00003  -0.00005  -0.00005  -0.00006   2.07963
   A79        2.11003   0.00003   0.00009   0.00002   0.00009   2.11011
   A80        2.11760  -0.00002  -0.00004   0.00000  -0.00004   2.11756
   A81        2.05554  -0.00001  -0.00004  -0.00002  -0.00004   2.05550
   A82        1.92891  -0.00002  -0.00076  -0.00087  -0.00087   1.92804
   A83        1.90732   0.00000   0.00165   0.00097   0.00177   1.90909
   A84        2.06399   0.00001  -0.00389  -0.00107  -0.00401   2.05997
   A85        1.89937   0.00003  -0.00005   0.00108   0.00006   1.89943
   A86        2.02940  -0.00002   0.00301   0.00014   0.00305   2.03245
   A87        1.59759   0.00001   0.00066   0.00045   0.00071   1.59829
   A88        2.80449   0.00000   0.00214   0.00048   0.00223   2.80672
   A89        3.52970  -0.00015   0.00141  -0.00039   0.00137   3.53107
    D1       -1.01142   0.00000  -0.00062   0.00033  -0.00056  -1.01198
    D2        1.10280  -0.00001   0.00016  -0.00014   0.00017   1.10297
    D3        3.13110   0.00000  -0.00006   0.00005  -0.00003   3.13106
    D4       -3.09796   0.00000  -0.00081   0.00027  -0.00077  -3.09872
    D5       -0.98374  -0.00001  -0.00003  -0.00019  -0.00003  -0.98377
    D6        1.04455  -0.00001  -0.00025  -0.00001  -0.00024   1.04432
    D7        1.11405   0.00001  -0.00055   0.00061  -0.00052   1.11353
    D8       -3.05492   0.00000   0.00023   0.00015   0.00021  -3.05471
    D9       -1.02662   0.00000   0.00001   0.00033   0.00001  -1.02662
   D10        2.22881   0.00001   0.01034   0.00226   0.01057   2.23938
   D11       -0.90954   0.00000   0.01023   0.00106   0.01034  -0.89920
   D12        0.10019  -0.00001   0.00964   0.00248   0.00988   0.11008
   D13       -3.03815  -0.00002   0.00952   0.00128   0.00965  -3.02851
   D14       -1.91484  -0.00001   0.00962   0.00252   0.00987  -1.90498
   D15        1.23000  -0.00002   0.00950   0.00132   0.00963   1.23963
   D16       -3.13627  -0.00002  -0.00012  -0.00120  -0.00023  -3.13650
   D17        0.01069   0.00000  -0.00050  -0.00007  -0.00051   0.01018
   D18        0.00251  -0.00001  -0.00002  -0.00015  -0.00003   0.00248
   D19       -3.13372   0.00001  -0.00040   0.00098  -0.00030  -3.13402
   D20        3.13673   0.00001   0.00027   0.00086   0.00035   3.13708
   D21        0.00461   0.00000   0.00029   0.00063   0.00035   0.00496
   D22       -0.00238   0.00000   0.00018  -0.00006   0.00017  -0.00221
   D23       -3.13450  -0.00001   0.00020  -0.00029   0.00017  -3.13433
   D24       -0.00175   0.00001  -0.00015   0.00030  -0.00013  -0.00188
   D25       -3.12676   0.00002  -0.00184  -0.00007  -0.00185  -3.12861
   D26        3.13484  -0.00001   0.00021  -0.00075   0.00013   3.13497
   D27        0.00983   0.00000  -0.00148  -0.00112  -0.00159   0.00824
   D28        0.00138   0.00000  -0.00029   0.00025  -0.00026   0.00112
   D29       -3.14136  -0.00001   0.00043  -0.00012   0.00042  -3.14094
   D30        3.13344   0.00001  -0.00031   0.00049  -0.00026   3.13318
   D31       -0.00930   0.00000   0.00041   0.00011   0.00042  -0.00887
   D32        0.00021  -0.00001   0.00027  -0.00034   0.00024   0.00045
   D33        3.12557  -0.00003   0.00190   0.00001   0.00192   3.12749
   D34       -3.14020   0.00001  -0.00047   0.00005  -0.00047  -3.14067
   D35       -0.01484  -0.00001   0.00117   0.00039   0.00122  -0.01363
   D36       -2.56251   0.00005   0.00328   0.00084   0.00336  -2.55915
   D37        1.63095   0.00002   0.00276  -0.00057   0.00271   1.63366
   D38       -0.16191   0.00001   0.00276  -0.00121   0.00265  -0.15926
   D39        0.59870   0.00007   0.00129   0.00041   0.00132   0.60002
   D40       -1.49102   0.00004   0.00077  -0.00099   0.00067  -1.49035
   D41        2.99930   0.00002   0.00077  -0.00164   0.00062   2.99992
   D42       -1.06337   0.00000   0.00024  -0.00120   0.00014  -1.06323
   D43        3.09234   0.00001   0.00015  -0.00153   0.00002   3.09235
   D44        1.06559  -0.00002   0.00017  -0.00169   0.00003   1.06563
   D45        1.06356   0.00001   0.00007  -0.00127  -0.00008   1.06348
   D46       -1.06392   0.00001  -0.00001  -0.00160  -0.00021  -1.06412
   D47       -3.09066  -0.00001   0.00001  -0.00176  -0.00019  -3.09085
   D48        3.14090   0.00001   0.00043  -0.00112   0.00033   3.14122
   D49        1.01342   0.00001   0.00035  -0.00145   0.00020   1.01362
   D50       -1.01332  -0.00002   0.00037  -0.00161   0.00022  -1.01311
   D51       -0.06122   0.00002   0.00804  -0.00064   0.00798  -0.05324
   D52        3.08164   0.00002   0.00506  -0.00047   0.00501   3.08665
   D53        2.06772   0.00000   0.00811  -0.00040   0.00807   2.07579
   D54       -1.07261   0.00000   0.00513  -0.00023   0.00510  -1.06751
   D55       -2.19180   0.00002   0.00796  -0.00022   0.00793  -2.18387
   D56        0.95106   0.00002   0.00498  -0.00005   0.00497   0.95602
   D57       -3.14132   0.00002  -0.00272   0.00041  -0.00269   3.13917
   D58       -0.01653   0.00000  -0.00146  -0.00019  -0.00148  -0.01801
   D59       -0.00083   0.00002  -0.00014   0.00026  -0.00012  -0.00094
   D60        3.12397   0.00000   0.00112  -0.00034   0.00109   3.12506
   D61        3.14036  -0.00001   0.00213  -0.00006   0.00213  -3.14069
   D62       -0.00291   0.00000   0.00211   0.00009   0.00212  -0.00079
   D63       -0.00026  -0.00001  -0.00015   0.00008  -0.00014  -0.00041
   D64        3.13966  -0.00001  -0.00018   0.00022  -0.00015   3.13950
   D65        0.00162  -0.00002   0.00038  -0.00050   0.00034   0.00196
   D66        3.12958  -0.00002  -0.00593  -0.00154  -0.00607   3.12352
   D67       -3.12434   0.00000  -0.00079   0.00006  -0.00079  -3.12513
   D68        0.00362   0.00000  -0.00710  -0.00099  -0.00719  -0.00357
   D69        0.00130   0.00000   0.00041  -0.00040   0.00036   0.00167
   D70        3.14144   0.00001   0.00034   0.00015   0.00035  -3.14139
   D71       -3.13861  -0.00001   0.00043  -0.00054   0.00038  -3.13824
   D72        0.00153   0.00000   0.00036   0.00000   0.00037   0.00189
   D73       -0.00177   0.00001  -0.00048   0.00054  -0.00042  -0.00219
   D74       -3.12879   0.00001   0.00627   0.00167   0.00643  -3.12236
   D75        3.14132   0.00000  -0.00041  -0.00002  -0.00041   3.14090
   D76        0.01429   0.00000   0.00633   0.00111   0.00644   0.02073
   D77        0.50147   0.00001   0.00866   0.00543   0.00919   0.51066
   D78        2.59598   0.00002   0.01020   0.00677   0.01087   2.60685
   D79       -1.91517   0.00004   0.01233   0.00799   0.01312  -1.90204
   D80       -2.65698   0.00001   0.00085   0.00413   0.00125  -2.65573
   D81       -0.56248   0.00002   0.00239   0.00547   0.00294  -0.55954
   D82        1.20956   0.00004   0.00452   0.00669   0.00519   1.21475
   D83       -2.05611   0.00001   0.00098  -0.00008   0.00097  -2.05514
   D84        2.11924   0.00001   0.00094  -0.00026   0.00092   2.12016
   D85        0.05118   0.00002  -0.00257  -0.00083  -0.00267   0.04851
   D86        0.91561  -0.00006  -0.00045  -0.00240  -0.00069   0.91492
   D87       -1.19222  -0.00006  -0.00049  -0.00258  -0.00074  -1.19296
   D88        3.02290  -0.00005  -0.00400  -0.00314  -0.00433   3.01857
   D89        3.10663  -0.00001  -0.00024   0.00066  -0.00017   3.10646
   D90        1.06650   0.00001   0.00032   0.00111   0.00044   1.06694
   D91       -1.05485   0.00001  -0.00013   0.00119  -0.00001  -1.05485
   D92       -1.06991  -0.00002  -0.00024   0.00058  -0.00018  -1.07009
   D93       -3.11004   0.00001   0.00032   0.00103   0.00043  -3.10961
   D94        1.05180   0.00000  -0.00013   0.00110  -0.00002   1.05178
   D95        1.02140  -0.00002  -0.00040   0.00044  -0.00036   1.02104
   D96       -1.01873   0.00000   0.00017   0.00090   0.00024  -1.01848
   D97       -3.14008   0.00000  -0.00029   0.00097  -0.00020  -3.14028
   D98        1.04204   0.00000   0.00678   0.00198   0.00698   1.04902
   D99       -1.00809   0.00000   0.00695   0.00213   0.00715  -1.00094
   D100      -3.11804  -0.00001   0.00663   0.00221   0.00684  -3.11119
   D101      -3.11440   0.00001   0.00672   0.00229   0.00696  -3.10744
   D102       1.11866   0.00000   0.00689   0.00244   0.00713   1.12579
   D103      -0.99129  -0.00001   0.00657   0.00253   0.00682  -0.98446
   D104      -1.07551   0.00001   0.00657   0.00257   0.00682  -1.06869
   D105      -3.12564   0.00001   0.00673   0.00272   0.00700  -3.11864
   D106       1.04760   0.00000   0.00641   0.00281   0.00669   1.05429
   D107       1.86629   0.00005   0.02190   0.01151   0.02306   1.88935
   D108      -1.24769   0.00003   0.02146   0.00990   0.02245  -1.22524
   D109      -2.30003   0.00005   0.02212   0.01212   0.02333  -2.27669
   D110       0.86918   0.00003   0.02167   0.01052   0.02273   0.89191
   D111      -0.25511   0.00002   0.02132   0.01112   0.02243  -0.23268
   D112       2.91409   0.00001   0.02087   0.00952   0.02182   2.93591
   D113      -0.74730   0.00000   0.00523   0.00607   0.00586  -0.74145
   D114       1.45752  -0.00003   0.00343   0.00385   0.00383   1.46135
   D115      -2.79709  -0.00002   0.00545   0.00548   0.00601  -2.79108
   D116       2.49027   0.00004   0.00447   0.00880   0.00535   2.49562
   D117      -1.58809   0.00002   0.00266   0.00659   0.00332  -1.58477
   D118       0.44048   0.00003   0.00468   0.00822   0.00550   0.44599
   D119       3.11611   0.00003   0.00237   0.00203   0.00258   3.11869
   D120      -0.01785   0.00000   0.00123   0.00207   0.00144  -0.01641
   D121       0.00115   0.00001   0.00194   0.00049   0.00199   0.00314
   D122      -3.13281  -0.00001   0.00080   0.00053   0.00085  -3.13196
         Item               Value     Threshold  Converged?
 Maximum Force            0.000265     0.000450     YES
 RMS     Force            0.000042     0.000300     YES
 Maximum Displacement     0.079472     0.001800     NO 
 RMS     Displacement     0.017573     0.001200     NO 
 Predicted change in Energy=-3.811058D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062063    3.307730    1.827585
      2          6           0       -4.106922    2.455952    0.532524
      3          6           0       -2.746869    2.059451    0.026882
      4          6           0       -2.204629    0.835137   -0.330071
      5          7           0       -1.708914    2.981253   -0.176840
      6          6           0       -0.601484    2.330683   -0.631168
      7          7           0       -0.867054    1.010673   -0.737779
      8          6           0        4.112028    2.286957    2.563083
      9          6           0        4.905489    1.541091    1.469332
     10          6           0        4.021699    0.876177    0.447760
     11          6           0        2.645105    0.765079    0.339480
     12          7           0        4.521957    0.195115   -0.673788
     13          6           0        3.486109   -0.296694   -1.411151
     14          7           0        2.318333    0.033971   -0.822627
     15          1           0       -3.543888    2.781298    2.637549
     16          1           0       -5.081410    3.523343    2.163143
     17          1           0       -3.566185    4.275235    1.670661
     18          1           0       -4.685075    1.542961    0.711373
     19          1           0       -4.642093    3.011434   -0.250777
     20          1           0       -2.682577   -0.130913   -0.322623
     21          1           0       -1.775106    3.978312   -0.002372
     22          1           0        0.333444    2.815275   -0.864181
     23          1           0        3.494486    3.086965    2.136503
     24          1           0        3.465694    1.603828    3.127437
     25          1           0        4.804129    2.747972    3.274393
     26          1           0        5.548491    0.783048    1.939046
     27          1           0        5.578382    2.246569    0.961231
     28          1           0        1.892756    1.142403    1.011741
     29          1           0        5.505474    0.087807   -0.900119
     30          1           0        3.604812   -0.859873   -2.322914
     31          8           0        0.350554   -0.513941   -3.456678
     32          1           0        0.058953   -1.340829   -3.887236
     33          1           0        0.448939    0.211273   -4.102924
     34          6           0       -2.877936   -3.551925    2.497945
     35          1           0       -2.332098   -4.259486    3.134323
     36          1           0       -2.720725   -2.542997    2.900883
     37          1           0       -3.945047   -3.784155    2.583949
     38          6           0       -2.422666   -3.651157    1.028182
     39          1           0       -3.007934   -2.959499    0.405650
     40          1           0       -2.625033   -4.662564    0.650437
     41          6           0       -0.901585   -3.325326    0.882375
     42          1           0       -0.325530   -4.043958    1.480339
     43          1           0       -0.699389   -2.325906    1.281181
     44          6           0       -0.429024   -3.372345   -0.556036
     45          8           0       -0.121635   -2.309821   -1.223355
     46          7           0       -0.359187   -4.570261   -1.163062
     47          1           0       -0.066961   -4.647368   -2.132089
     48          1           0       -0.600886   -5.424650   -0.672954
     49         30           0        0.423868   -0.413616   -1.389250
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550716   0.000000
     3  C    2.555478   1.504204   0.000000
     4  C    3.770843   2.643828   1.385779   0.000000
     5  N    3.108315   2.555305   1.403059   2.207946   0.000000
     6  C    4.356110   3.695668   2.260370   2.213005   1.362371
     7  N    4.697409   3.768189   2.284370   1.409307   2.215078
     8  C    8.270351   8.467754   7.316320   7.097766   6.470903
     9  C    9.146931   9.107038   7.804354   7.368175   6.966655
    10  C    8.553571   8.281144   6.884097   6.274860   6.136888
    11  C    7.325683   6.963202   5.553963   4.896236   4.912789
    12  N    9.467346   9.001340   7.536745   6.765703   6.843484
    13  C    8.969737   8.307168   6.816845   5.902057   6.265518
    14  N    7.645298   6.999023   5.520915   4.619704   5.032120
    15  H    1.096210   2.203177   2.823453   3.793142   3.365695
    16  H    1.094603   2.178960   3.486642   4.660304   4.140425
    17  H    1.098448   2.213040   2.878018   4.206071   2.921833
    18  H    2.179101   1.095354   2.119418   2.781768   3.422739
    19  H    2.178031   1.099331   2.138981   3.268605   2.934266
    20  H    4.283765   3.074395   2.219005   1.077842   3.264177
    21  H    3.004763   2.835677   2.151095   3.189267   1.014370
    22  H    5.177702   4.668698   3.294479   3.263132   2.161298
    23  H    7.566082   7.794378   6.667893   6.605652   5.695446
    24  H    7.826878   8.050105   6.958230   6.685642   6.292226
    25  H    9.000886   9.327913   8.248513   8.110104   7.374630
    26  H    9.937263   9.899692   8.608053   8.078519   7.872674
    27  H    9.737289   9.697047   8.379607   8.014665   7.412128
    28  H    6.388593   6.160454   4.830843   4.322434   4.214988
    29  H   10.456866  10.002936   8.535097   7.767184   7.806571
    30  H    9.663153   8.866739   7.374811   6.371349   6.898954
    31  O    7.873995   6.678554   5.324619   4.257305   5.216812
    32  H    8.441034   7.162705   5.895326   4.744688   5.964292
    33  H    8.068961   6.876178   5.539337   4.654573   5.267186
    34  C    6.993312   6.439555   6.132771   5.262826   7.155663
    35  H    7.871664   7.417308   7.053877   6.162261   7.986267
    36  H    6.097718   5.702645   5.426149   4.702894   6.404177
    37  H    7.133064   6.570653   6.490142   5.732227   7.641531
    38  C    7.193940   6.354461   5.806785   4.692465   6.778671
    39  H    6.512392   5.527294   5.039988   3.947892   6.108952
    40  H    8.183906   7.272081   6.751974   5.600255   7.742842
    41  C    7.408068   6.619648   5.756106   4.525196   6.445669
    42  H    8.254064   7.579321   6.725104   5.533008   7.349394
    43  H    6.583615   5.919285   4.999680   3.854099   5.595615
    44  C    7.968941   6.977172   5.934358   4.572389   6.492312
    45  O    7.509467   6.455867   5.248379   3.876543   5.622287
    46  N    9.204238   8.141756   7.146333   5.772163   7.734323
    47  H    9.742866   8.595266   7.538202   6.154247   8.044555
    48  H    9.720437   8.709153   7.817082   6.471051   8.493118
    49  Zn   6.657329   5.696990   4.263223   3.096812   4.188536
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350674   0.000000
     8  C    5.694063   6.108670   0.000000
     9  C    5.946622   6.202817   1.543434   0.000000
    10  C    4.965229   5.032246   2.544218   1.505591   0.000000
    11  C    3.732776   3.681856   3.067961   2.643501   1.385308
    12  N    5.550866   5.450749   3.875716   2.559631   1.404270
    13  C    4.921372   4.594852   4.781376   3.699902   2.262307
    14  N    3.719795   3.332842   4.444807   3.770658   2.285749
    15  H    4.421007   4.657617   7.672220   8.619444   8.103256
    16  H    5.412979   5.699970   9.284822  10.205335   9.634138
    17  H    4.227191   4.872706   7.981517   8.904232   8.403871
    18  H    4.370198   4.118332   9.020609   9.620469   8.736247
    19  H    4.115171   4.300132   9.223736   9.812085   8.950338
    20  H    3.238148   2.184422   7.767886   7.974049   6.823126
    21  H    2.118361   3.189399   6.640827   7.261977   6.590053
    22  H    1.078525   2.171120   5.128641   5.288897   4.368583
    23  H    5.000894   5.620990   1.096969   2.196765   2.831500
    24  H    5.585460   5.836474   1.096772   2.196875   2.831834
    25  H    6.681931   7.160870   1.094304   2.173725   3.479320
    26  H    6.842760   6.955316   2.171310   1.099414   2.136282
    27  H    6.382284   6.779212   2.172039   1.099386   2.136559
    28  H    3.214404   3.270279   2.939699   3.073256   2.218411
    29  H    6.511357   6.441052   4.332634   2.843645   2.154042
    30  H    5.543878   5.099919   5.833761   4.673063   3.296104
    31  O    4.120894   3.346554   7.630939   7.016849   5.536639
    32  H    4.951581   4.038084   8.437704   7.777351   6.277791
    33  H    4.200997   3.700686   7.884309   7.258051   5.823697
    34  C    7.041211   5.943977   9.108040   9.358342   8.450818
    35  H    7.784874   6.701799   9.203749   9.423458   8.600198
    36  H    6.381169   5.413366   8.374310   8.768595   7.947883
    37  H    7.675130   6.595323  10.088374  10.389061   9.473702
    38  C    6.469355   5.222184   8.962106   8.991991   7.897055
    39  H    5.903560   4.653285   9.103498   9.165642   8.008116
    40  H    7.392074   6.099446   9.866207   9.791051   8.654350
    41  C    5.862704   4.628928   7.710954   7.599253   6.486929
    42  H    6.720912   5.546404   7.806711   7.652219   6.646229
    43  H    5.034926   3.903469   6.787600   6.812028   5.765119
    44  C    5.706129   4.408599   7.897959   7.530006   6.234299
    45  O    4.702682   3.437603   7.306940   6.881283   5.487297
    46  N    6.925651   5.620108   8.994296   8.484983   7.172908
    47  H    7.157630   5.881978   9.359137   8.717369   7.340458
    48  H    7.755445   6.441151   9.599602   9.134062   7.894600
    49  Zn   3.026089   2.029653   6.042893   5.663682   4.240585
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207747   0.000000
    13  C    2.213449   1.363291   0.000000
    14  N    1.411308   2.214515   1.348851   0.000000
    15  H    6.902890   9.094567   8.676800   7.340726   0.000000
    16  H    8.404333  10.552248  10.038458   8.709003   1.771911
    17  H    7.257642   9.357449   8.951812   7.670225   1.779668
    18  H    7.380715   9.407699   8.640468   7.326523   2.558504
    19  H    7.648383   9.596374   8.851996   7.592089   3.098620
    20  H    5.442920   7.220452   6.266184   5.028548   4.240926
    21  H    5.475399   7.376746   6.923923   5.743421   3.395676
    22  H    3.316004   4.944202   4.463499   3.417186   5.224650
    23  H    3.056452   4.161278   4.902558   4.411413   7.062803
    24  H    3.024826   4.189210   4.920486   4.402714   7.124651
    25  H    4.148128   4.710078   5.741210   5.507318   8.372339
    26  H    3.314903   2.868159   4.079593   4.315306   9.335537
    27  H    3.344473   2.828035   4.058816   4.325003   9.290413
    28  H    1.077190   3.263596   3.237311   2.185096   5.906465
    29  H    3.190143   1.014912   2.118214   3.188537  10.082705
    30  H    3.263410   2.161891   1.078227   2.169066   9.432297
    31  O    4.616457   5.064370   3.750078   3.333255   7.947634
    32  H    5.384065   5.709971   4.355067   4.048049   8.517348
    33  H    4.986462   5.324351   4.089997   3.779738   8.245100
    34  C    7.334813   8.880238   8.147308   7.133447   6.369671
    35  H    7.604601   9.017941   8.379534   7.464432   7.161554
    36  H    6.804137   8.528304   7.884434   6.774762   5.393984
    37  H    8.316445   9.906442   9.129364   8.087816   6.577916
    38  C    6.757200   8.119009   7.219168   6.283529   6.724856
    39  H    6.770060   8.235050   7.250096   6.232066   6.182668
    40  H    7.571681   8.742430   7.788262   6.975975   7.759123
    41  C    5.441062   6.650561   5.803855   4.955783   6.881370
    42  H    5.766548   6.790298   6.077113   5.378027   7.634205
    43  H    4.650444   6.118816   5.374453   4.370547   6.001204
    44  C    5.231682   6.103512   5.051645   4.384294   7.600571
    45  O    4.421799   5.304684   4.135669   3.406962   7.248303
    46  N    6.304701   6.839135   5.754236   5.337037   8.867490
    47  H    6.539001   6.828943   5.663252   5.414726   9.488074
    48  H    7.062168   7.604294   6.598818   6.191994   9.325142
    49  Zn   3.051512   4.204375   3.064550   2.027411   6.493511
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761757   0.000000
    18  H    2.487293   3.104427   0.000000
    19  H    2.506404   2.539035   1.756130   0.000000
    20  H    5.028620   4.916105   2.807313   3.703945   0.000000
    21  H    3.978455   2.468839   3.861125   3.035815   4.220403
    22  H    6.243933   4.874834   5.411717   5.017042   4.250846
    23  H    8.587033   7.175100   8.445127   8.479901   7.386350
    24  H    8.812911   7.661979   8.501536   8.895498   7.260405
    25  H    9.977975   8.658328   9.902834  10.085998   8.790750
    26  H   10.979719   9.764462  10.334918  10.658753   8.584926
    27  H   10.803051   9.393714  10.290580  10.320469   8.691613
    28  H    7.458793   6.328416   6.596858   6.913138   4.933107
    29  H   11.544202  10.316901  10.419293  10.580281   8.211305
    30  H   10.713904   9.682002   9.148920   9.343029   6.638057
    31  O    8.797061   8.035338   6.852814   6.901636   4.378229
    32  H    9.310778   8.693217   7.208971   7.366536   4.656860
    33  H    8.989892   8.122271   7.163027   6.971265   4.920788
    34  C    7.418006   7.900793   5.693458   7.331126   4.438141
    35  H    8.311097   8.746813   6.713835   8.346331   5.396149
    36  H    6.551151   6.979724   5.034649   6.669057   4.026239
    37  H    7.407289   8.119815   5.694941   7.396051   4.836131
    38  C    7.735018   8.034184   5.674304   7.138046   3.779463
    39  H    7.029604   7.365683   4.814397   6.225224   2.938901
    40  H    8.679351   9.044936   6.538809   7.985672   4.635301
    41  C    8.124996   8.092590   6.168003   7.445129   3.850743
    42  H    8.963742   8.930120   7.128157   8.450327   4.911035
    43  H    7.361636   7.207307   5.583772   6.810213   3.364999
    44  C    8.751522   8.560691   6.624238   7.654786   3.954726
    45  O    8.372189   7.975163   6.277905   7.049553   3.481003
    46  N    9.943312   9.826374   7.719993   8.755434   5.080579
    47  H   10.504962  10.311077   8.229971   9.117478   5.523946
    48  H   10.401207  10.410249   8.194179   9.363604   5.699106
    49  Zn   7.643771   6.875239   5.860215   6.220213   3.296607
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557606   0.000000
    23  H    5.756551   4.366934   0.000000
    24  H    6.549798   5.216475   1.783949   0.000000
    25  H    7.452332   6.092566   1.767732   1.766938   0.000000
    26  H    8.222766   6.259772   3.092889   2.534561   2.489609
    27  H    7.615854   5.582555   2.535775   3.093382   2.490300
    28  H    4.745947   2.957878   2.758977   2.676418   4.021634
    29  H    8.303543   5.847245   4.718061   4.762377   4.999491
    30  H    7.598451   5.131906   5.956182   5.982934   6.766443
    31  O    6.052355   4.219599   7.357616   7.585487   8.705270
    32  H    6.837339   5.146592   8.227617   8.335618   9.514406
    33  H    5.995956   4.157358   7.515013   7.957270   8.934615
    34  C    8.010762   7.884040   9.209413   8.198762   9.965225
    35  H    8.832350   8.552508   9.429479   8.245781  10.002491
    36  H    7.200734   7.225976   8.420784   7.451125   9.206372
    37  H    8.464845   8.587639  10.137019   9.178498  10.940451
    38  C    7.725942   7.279555   9.035671   8.166672   9.910645
    39  H    7.058299   6.791560   9.046384   8.374959  10.091246
    40  H    8.707082   8.183198   9.985595   9.082960  10.816360
    41  C    7.408707   6.502517   7.875009   6.957729   8.669595
    42  H    8.285924   7.278743   8.116228   6.998843   8.698411
    43  H    6.522871   5.665780   6.900677   6.016593   7.746344
    44  C    7.493373   6.242031   8.022867   7.314308   8.917195
    45  O    6.615541   5.157782   7.313705   6.864034   8.371031
    46  N    8.742433   7.423962   9.185371   8.435489   9.995368
    47  H    9.047420   7.580168   9.524952   8.900546  10.375386
    48  H    9.499693   8.294932   9.854578   8.965464  10.563498
    49  Zn   5.103720   3.272554   5.840694   5.807172   7.136659
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760372   0.000000
    28  H    3.788592   3.847800   0.000000
    29  H    2.923366   2.851349   4.221269   0.000000
    30  H    4.964008   4.932602   4.249726   2.556357   0.000000
    31  O    7.603589   7.380279   5.008855   5.785438   3.463421
    32  H    8.281995   8.175643   5.790445   6.374045   3.905321
    33  H    7.927027   7.489945   5.395500   5.986798   3.778270
    34  C    9.492578  10.367899   6.856021   9.750696   8.515507
    35  H    9.431836  10.470280   7.178799   9.828694   8.751326
    36  H    8.964800   9.776367   6.199616   9.436053   8.374567
    37  H   10.554738  11.388526   7.798894  10.790883   9.467264
    38  C    9.166853   9.940041   6.449911   8.975166   7.439865
    39  H    9.464162  10.056671   6.419479   9.136150   7.455327
    40  H    9.905640  10.729805   7.364686   9.543343   7.881132
    41  C    7.720024   8.546473   5.271212   7.475104   6.054746
    42  H    7.616727   8.642707   5.660276   7.532508   6.328564
    43  H    7.009592   7.773050   4.338316   7.006027   5.802146
    44  C    7.695675   8.364401   5.313336   6.878177   5.070129
    45  O    7.191449   7.617302   4.579441   6.125149   4.147021
    46  N    8.554627   9.286361   6.514257   7.494064   5.552074
    47  H    8.808908   9.432120   6.873544   7.415637   5.278584
    48  H    9.119917   9.985064   7.223755   8.229606   6.422418
    49  Zn   6.226662   6.258622   3.216145   5.129658   3.345037
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976809   0.000000
    33  H    0.976345   1.614816   0.000000
    34  C    7.423613   7.367822   8.294651   0.000000
    35  H    8.041581   7.971071   8.949838   1.097068   0.000000
    36  H    7.346319   7.433060   8.166155   1.097730   1.775347
    37  H    8.101583   7.992377   8.943423   1.095469   1.769309
    38  C    6.135702   5.971380   7.035107   1.541857   2.194105
    39  H    5.672545   5.518583   6.506228   2.178432   3.097156
    40  H    6.552372   6.231226   7.469808   2.170429   2.533372
    41  C    5.319691   5.254526   6.259764   2.562690   2.826711
    42  H    6.106738   6.022092   7.062551   2.791486   2.609297
    43  H    5.180049   5.315825   6.061726   2.780235   3.136655
    44  C    4.146316   3.932184   5.117963   3.918701   4.245876
    45  O    2.904458   2.840390   3.869546   4.794590   5.260865
    46  N    4.713612   4.245609   5.670884   4.558955   4.738827
    47  H    4.360513   3.745610   5.268466   5.526191   5.745990
    48  H    5.724458   5.238758   6.680602   4.329741   4.341666
    49  Zn   2.071158   2.689390   2.784805   5.988421   6.545898
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771972   0.000000
    38  C    2.196330   2.180766   0.000000
    39  H    2.546007   2.510622   1.099306   0.000000
    40  H    3.092931   2.500501   1.098448   1.762658   0.000000
    41  C    2.827663   3.516893   1.562406   2.190388   2.193689
    42  H    3.163508   3.792934   2.180990   3.086470   2.521730
    43  H    2.599300   3.789193   2.188603   2.548995   3.092881
    44  C    4.229657   4.731966   2.561658   2.783174   2.818279
    45  O    4.880469   5.593541   3.487599   3.377346   3.913247
    46  N    5.118818   5.245611   3.147101   3.474373   2.903680
    47  H    6.066436   6.166498   4.065599   4.235368   3.779737
    48  H    5.056673   4.947934   3.059088   3.610295   2.535609
    49  Zn   5.729570   6.799578   4.942510   4.634701   5.613348
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.098105   0.000000
    43  H    1.094883   1.769502   0.000000
    44  C    1.514777   2.146765   2.131548   0.000000
    45  O    2.464482   3.218504   2.570362   1.291805   0.000000
    46  N    2.455172   2.695495   3.335744   1.344753   2.273688
    47  H    3.395789   3.671593   4.176070   2.059300   2.508568
    48  H    2.629948   2.572703   3.664772   2.062804   3.199184
    49  Zn   3.923667   4.687806   3.471277   3.189945   1.980073
                   46         47         48         49
    46  N    0.000000
    47  H    1.015064   0.000000
    48  H    1.014201   1.737331   0.000000
    49  Zn   4.235804   4.326358   5.164655   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.465361   -4.565124    0.873668
      2          6           0        3.611136   -3.494436   -0.238580
      3          6           0        2.341360   -2.735929   -0.512382
      4          6           0        2.059442   -1.380623   -0.576020
      5          7           0        1.114944   -3.366912   -0.769940
      6          6           0        0.150311   -2.426725   -0.973867
      7          7           0        0.692150   -1.194527   -0.862427
      8          6           0       -4.217327   -2.080449    2.662914
      9          6           0       -4.897515   -0.982305    1.818159
     10          6           0       -3.958327   -0.316388    0.847961
     11          6           0       -2.601207   -0.466944    0.614221
     12          7           0       -4.369234    0.665920   -0.067572
     13          6           0       -3.301420    1.077292   -0.808591
     14          7           0       -2.198844    0.403925   -0.420903
     15          1           0        3.130166   -4.120958    1.818146
     16          1           0        4.432130   -5.046651    1.051562
     17          1           0        2.759563   -5.359299    0.594878
     18          1           0        4.386461   -2.773621    0.042661
     19          1           0        3.958237   -3.975305   -1.164223
     20          1           0        2.737627   -0.553742   -0.441573
     21          1           0        0.971514   -4.370868   -0.791141
     22          1           0       -0.881579   -2.653864   -1.190258
     23          1           0       -3.820363   -2.884927    2.031585
     24          1           0       -3.400828   -1.672187    3.270829
     25          1           0       -4.945520   -2.526693    3.347094
     26          1           0       -5.325651   -0.221653    2.486605
     27          1           0       -5.741075   -1.418055    1.263922
     28          1           0       -1.907708   -1.117861    1.119892
     29          1           0       -5.317765    1.014188   -0.162679
     30          1           0       -3.353088    1.826594   -1.582186
     31          8           0       -0.336534    1.066701   -3.104765
     32          1           0        0.100832    1.887337   -3.403801
     33          1           0       -0.634375    0.523751   -3.859580
     34          6           0        3.866044    2.108417    2.925425
     35          1           0        3.532343    2.767054    3.736843
     36          1           0        3.517611    1.091813    3.149300
     37          1           0        4.961389    2.097014    2.937264
     38          6           0        3.348002    2.595303    1.557252
     39          1           0        3.724489    1.941083    0.758047
     40          1           0        3.742588    3.599994    1.353572
     41          6           0        1.786289    2.621264    1.518661
     42          1           0        1.423085    3.304460    2.297866
     43          1           0        1.395893    1.623727    1.745113
     44          6           0        1.241996    3.055255    0.173318
     45          8           0        0.665144    2.235891   -0.641940
     46          7           0        1.397586    4.340490   -0.190444
     47          1           0        1.066332    4.671079   -1.091187
     48          1           0        1.853048    5.009937    0.420293
     49         30           0       -0.293844    0.564100   -1.095968
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2012696      0.1617241      0.1198524
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1918.9735014079 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47361.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000116   -0.000709    0.000965 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09106619     A.U. after    9 cycles
            NFock=  9  Conv=0.93D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47361.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000014612    0.000008121   -0.000123002
      3        6          -0.000054158   -0.000115203    0.000127577
      4        6           0.000019978   -0.000085463    0.000082164
      5        7          -0.000027580    0.000112360   -0.000053545
      6        6          -0.000157574   -0.000004851    0.000053218
      7        7           0.000213271    0.000174860   -0.000010344
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000170517   -0.000044801    0.000041899
     10        6          -0.000248399    0.000249612    0.000157470
     11        6           0.000135495    0.000115749    0.000027933
     12        7           0.000055522   -0.000083085   -0.000073579
     13        6           0.000071338    0.000010179   -0.000170512
     14        7           0.000153235   -0.000207800    0.000224814
     15        1          -0.000030994    0.000039615   -0.000040843
     16        1          -0.000071345    0.000019092    0.000002991
     17        1          -0.000012997    0.000009669    0.000013585
     18        1           0.000033668   -0.000013669   -0.000041473
     19        1          -0.000019592    0.000006902   -0.000011436
     20        1          -0.000012904   -0.000005612   -0.000025171
     21        1           0.000023271    0.000034917   -0.000011102
     22        1           0.000009828    0.000025250   -0.000007794
     23        1          -0.000046993    0.000060799   -0.000064584
     24        1          -0.000069848   -0.000095580    0.000068052
     25        1           0.000079228   -0.000014156    0.000010989
     26        1           0.000112492   -0.000130361    0.000083904
     27        1           0.000068388    0.000093513   -0.000097277
     28        1          -0.000055987    0.000049008    0.000094684
     29        1           0.000022039   -0.000014766   -0.000037058
     30        1           0.000015551   -0.000054604   -0.000078059
     31        8           0.000185001    0.000001556    0.000161569
     32        1          -0.000048784   -0.000082558   -0.000000083
     33        1          -0.000084885    0.000087282   -0.000049944
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000025525   -0.000019650    0.000023086
     36        1           0.000009935    0.000008417   -0.000008610
     37        1          -0.000021554   -0.000002041   -0.000006763
     38        6           0.000035186    0.000060590    0.000040922
     39        1          -0.000029514    0.000012468   -0.000005110
     40        1          -0.000021845   -0.000041932    0.000037112
     41        6          -0.000030864    0.000003401   -0.000006186
     42        1           0.000062430    0.000014143    0.000018224
     43        1           0.000016482    0.000030031    0.000000834
     44        6          -0.000112830   -0.000022800   -0.000087075
     45        8           0.000039768    0.000043314    0.000077830
     46        7           0.000044041   -0.000001881   -0.000019283
     47        1           0.000016184   -0.000008338    0.000017441
     48        1          -0.000005219    0.000011029   -0.000007213
     49       30          -0.000254288   -0.000106253   -0.000264130
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000264130 RMS     0.000081972

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000292117 RMS     0.000053218
 Search for a local minimum.
 Step number  36 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36
 DE= -4.06D-06 DEPred=-3.81D-06 R= 1.07D+00
 TightC=F SS=  1.41D+00  RLast= 7.26D-02 DXNew= 2.1213D+00 2.1770D-01
 Trust test= 1.07D+00 RLast= 7.26D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00045   0.00089   0.00155   0.00231   0.00236
     Eigenvalues ---    0.00239   0.00271   0.00433   0.00562   0.00644
     Eigenvalues ---    0.00861   0.01047   0.01516   0.01622   0.01705
     Eigenvalues ---    0.01905   0.01934   0.02061   0.02082   0.02162
     Eigenvalues ---    0.02258   0.02337   0.02420   0.02535   0.03148
     Eigenvalues ---    0.03452   0.03624   0.03699   0.03726   0.03999
     Eigenvalues ---    0.04092   0.04102   0.04448   0.04658   0.04840
     Eigenvalues ---    0.04891   0.05188   0.05327   0.05345   0.05352
     Eigenvalues ---    0.05368   0.05437   0.05492   0.05535   0.05574
     Eigenvalues ---    0.05776   0.06592   0.08073   0.09230   0.09553
     Eigenvalues ---    0.09603   0.10905   0.11769   0.11971   0.12474
     Eigenvalues ---    0.12887   0.12985   0.13181   0.13541   0.14781
     Eigenvalues ---    0.15500   0.15828   0.15971   0.15992   0.15998
     Eigenvalues ---    0.16000   0.16002   0.16002   0.16007   0.16008
     Eigenvalues ---    0.16013   0.16018   0.16036   0.16051   0.16075
     Eigenvalues ---    0.16121   0.16164   0.16243   0.16458   0.17306
     Eigenvalues ---    0.20396   0.21991   0.22196   0.22588   0.22903
     Eigenvalues ---    0.23287   0.23453   0.24131   0.24257   0.25080
     Eigenvalues ---    0.25507   0.25768   0.27349   0.27581   0.27787
     Eigenvalues ---    0.28509   0.30439   0.31718   0.32428   0.33472
     Eigenvalues ---    0.33637   0.33751   0.33872   0.33898   0.33908
     Eigenvalues ---    0.33962   0.33978   0.33999   0.34057   0.34087
     Eigenvalues ---    0.34167   0.34176   0.34197   0.34218   0.34243
     Eigenvalues ---    0.34746   0.36201   0.36350   0.36422   0.36614
     Eigenvalues ---    0.39486   0.40235   0.42598   0.43135   0.44950
     Eigenvalues ---    0.45050   0.45154   0.45191   0.45470   0.45899
     Eigenvalues ---    0.50385   0.51030   0.51418   0.51858   0.53429
     Eigenvalues ---    0.53632   0.56450   0.700101000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    36   35   34   33   32
 RFO step:  Lambda=-1.70727577D-06.
 DidBck=T Rises=F RFO-DIIS coefs:   -0.08107    2.92129   -1.00975   -1.36087    0.53040
 Iteration  1 RMS(Cart)=  0.01578742 RMS(Int)=  0.00013665
 Iteration  2 RMS(Cart)=  0.00016600 RMS(Int)=  0.00002085
 New curvilinear step failed, DQL= 1.24D-06 SP=-6.36D-03.
 ITry= 1 IFail=1 DXMaxC= 7.28D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01454813 RMS(Int)=  0.00011734
 Iteration  2 RMS(Cart)=  0.00014182 RMS(Int)=  0.00002074
 New curvilinear step failed, DQL= 1.26D-06 SP=-5.15D-03.
 ITry= 2 IFail=1 DXMaxC= 6.75D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01331474 RMS(Int)=  0.00009963
 Iteration  2 RMS(Cart)=  0.00011960 RMS(Int)=  0.00002065
 New curvilinear step failed, DQL= 1.29D-06 SP=-4.31D-03.
 ITry= 3 IFail=1 DXMaxC= 6.21D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01208925 RMS(Int)=  0.00008355
 Iteration  2 RMS(Cart)=  0.00009933 RMS(Int)=  0.00002057
 New curvilinear step failed, DQL= 1.35D-06 SP=-3.44D-03.
 ITry= 4 IFail=1 DXMaxC= 5.68D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01087455 RMS(Int)=  0.00006914
 Iteration  2 RMS(Cart)=  0.00008100 RMS(Int)=  0.00002050
 Iteration  3 RMS(Cart)=  0.00000011 RMS(Int)=  0.00002050
 ITry= 5 IFail=0 DXMaxC= 5.14D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00017   0.00008   0.00000   0.00000  -7.67619
    Y1        6.25070   0.00006  -0.00004   0.00000   0.00000   6.25070
    Z1        3.45364  -0.00009   0.00001   0.00000   0.00000   3.45364
    X8        7.77061   0.00001  -0.00007   0.00000   0.00000   7.77061
    Y8        4.32172   0.00002   0.00002   0.00000   0.00000   4.32172
    Z8        4.84352   0.00010  -0.00001   0.00000   0.00000   4.84352
   X34       -5.43851   0.00004  -0.00001   0.00000   0.00000  -5.43851
   Y34       -6.71217   0.00005   0.00002   0.00000   0.00000  -6.71217
   Z34        4.72043   0.00005   0.00000   0.00000   0.00000   4.72043
    R1        2.93043   0.00006   0.00009   0.00017   0.00020   2.93063
    R2        2.07154  -0.00006   0.00000  -0.00011  -0.00001   2.07153
    R3        2.06850   0.00007  -0.00001   0.00012  -0.00002   2.06848
    R4        2.07577   0.00000  -0.00001   0.00002   0.00002   2.07578
    R5        2.84253  -0.00011   0.00015  -0.00023   0.00000   2.84254
    R6        2.06992  -0.00001  -0.00002  -0.00005  -0.00005   2.06987
    R7        2.07744   0.00002  -0.00001   0.00008   0.00003   2.07747
    R8        2.61874  -0.00002   0.00007   0.00003   0.00008   2.61883
    R9        2.65140   0.00005  -0.00023   0.00008  -0.00018   2.65122
   R10        2.66320   0.00000   0.00002   0.00001   0.00002   2.66322
   R11        2.03683   0.00001  -0.00006   0.00008  -0.00001   2.03682
   R12        2.57451   0.00000   0.00004   0.00008   0.00010   2.57461
   R13        1.91688   0.00003  -0.00006   0.00008  -0.00001   1.91687
   R14        2.55240   0.00005  -0.00016   0.00007  -0.00012   2.55228
   R15        2.03812   0.00002  -0.00002   0.00006   0.00002   2.03813
   R16        3.83549   0.00005   0.00033   0.00065   0.00071   3.83620
   R17        2.91667  -0.00007  -0.00018   0.00016  -0.00013   2.91654
   R18        2.07297   0.00010  -0.00013   0.00043   0.00019   2.07316
   R19        2.07260   0.00014  -0.00015   0.00044   0.00015   2.07275
   R20        2.06794   0.00005  -0.00007   0.00017  -0.00002   2.06792
   R21        2.84515  -0.00013  -0.00009  -0.00010  -0.00014   2.84502
   R22        2.07759   0.00019  -0.00021   0.00054   0.00011   2.07770
   R23        2.07754   0.00015  -0.00009   0.00047   0.00019   2.07773
   R24        2.61785  -0.00017  -0.00006  -0.00023  -0.00018   2.61768
   R25        2.65369   0.00024  -0.00004   0.00062   0.00033   2.65401
   R26        2.66699   0.00010  -0.00006   0.00027   0.00012   2.66711
   R27        2.03559   0.00012  -0.00013   0.00037   0.00009   2.03569
   R28        2.57625   0.00000  -0.00002   0.00001  -0.00002   2.57622
   R29        1.91791   0.00003  -0.00006   0.00010   0.00000   1.91791
   R30        2.54896   0.00013  -0.00013   0.00028   0.00004   2.54900
   R31        2.03755   0.00010  -0.00010   0.00030   0.00008   2.03764
   R32        3.83125   0.00011   0.00001   0.00085   0.00054   3.83179
   R33        1.84590   0.00008  -0.00003   0.00018   0.00008   1.84598
   R34        1.84502   0.00009  -0.00011   0.00022   0.00003   1.84505
   R35        3.91392  -0.00011  -0.00051  -0.00123  -0.00125   3.91267
   R36        2.07316   0.00004  -0.00007   0.00015   0.00001   2.07317
   R37        2.07441   0.00001  -0.00005   0.00007   0.00002   2.07442
   R38        2.07014   0.00002  -0.00004   0.00005  -0.00001   2.07012
   R39        2.91369  -0.00004  -0.00007  -0.00003  -0.00009   2.91360
   R40        2.07739   0.00003  -0.00003   0.00011   0.00004   2.07743
   R41        2.07577   0.00003  -0.00002   0.00008   0.00003   2.07579
   R42        2.95252   0.00005  -0.00014   0.00001  -0.00012   2.95240
   R43        2.07512   0.00003   0.00007   0.00022   0.00021   2.07532
   R44        2.06903   0.00003  -0.00006   0.00007  -0.00001   2.06902
   R45        2.86251   0.00004  -0.00001   0.00030   0.00018   2.86269
   R46        2.44116   0.00000   0.00006  -0.00001   0.00006   2.44122
   R47        2.54121   0.00001  -0.00009  -0.00003  -0.00011   2.54110
   R48        3.74179  -0.00003  -0.00036  -0.00044  -0.00062   3.74118
   R49        1.91819  -0.00001  -0.00001  -0.00001  -0.00002   1.91818
   R50        1.91656  -0.00001   0.00002  -0.00002   0.00001   1.91657
    A1        1.94653   0.00002   0.00003   0.00022   0.00013   1.94666
    A2        1.91482  -0.00003   0.00016  -0.00019   0.00009   1.91490
    A3        1.95795   0.00002  -0.00036   0.00001  -0.00037   1.95758
    A4        1.88419   0.00001   0.00000   0.00004   0.00003   1.88422
    A5        1.89141  -0.00001   0.00010   0.00011   0.00011   1.89152
    A6        1.86575  -0.00001   0.00009  -0.00020   0.00002   1.86577
    A7        1.98162  -0.00005  -0.00003  -0.00026  -0.00016   1.98146
    A8        1.91425   0.00004   0.00017   0.00017   0.00027   1.91452
    A9        1.90879   0.00002  -0.00031   0.00020  -0.00021   1.90858
   A10        1.88853  -0.00003   0.00026  -0.00042   0.00001   1.88855
   A11        1.91117   0.00003  -0.00005   0.00028   0.00012   1.91129
   A12        1.85517  -0.00001  -0.00004   0.00003  -0.00002   1.85515
   A13        2.30940   0.00000  -0.00001  -0.00009  -0.00008   2.30933
   A14        2.14661  -0.00004   0.00009  -0.00005   0.00007   2.14668
   A15        1.82717   0.00004  -0.00008   0.00014   0.00001   1.82718
   A16        1.91330   0.00000  -0.00002   0.00000  -0.00001   1.91329
   A17        2.23516   0.00000  -0.00004  -0.00004  -0.00007   2.23510
   A18        2.13471   0.00000   0.00006   0.00003   0.00007   2.13478
   A19        1.91350  -0.00006   0.00014  -0.00024  -0.00001   1.91349
   A20        2.18039   0.00006  -0.00014   0.00022  -0.00001   2.18039
   A21        2.18925   0.00000   0.00000   0.00003   0.00002   2.18927
   A22        1.91047   0.00004  -0.00008   0.00021   0.00004   1.91051
   A23        2.16776  -0.00004   0.00002  -0.00017  -0.00009   2.16767
   A24        2.20495   0.00000   0.00007  -0.00003   0.00005   2.20500
   A25        1.86033  -0.00002   0.00004  -0.00011  -0.00002   1.86030
   A26        2.22573  -0.00027  -0.00068  -0.00122  -0.00143   2.22431
   A27        2.19702   0.00029   0.00062   0.00134   0.00146   2.19848
   A28        1.94579  -0.00002  -0.00005   0.00002  -0.00004   1.94574
   A29        1.94615   0.00000   0.00007  -0.00017  -0.00002   1.94613
   A30        1.91673  -0.00008   0.00010  -0.00036  -0.00007   1.91667
   A31        1.89926   0.00002  -0.00002  -0.00002  -0.00010   1.89916
   A32        1.87714   0.00005  -0.00015   0.00009  -0.00009   1.87705
   A33        1.87616   0.00003   0.00005   0.00046   0.00033   1.87650
   A34        1.97412  -0.00012   0.00020  -0.00046  -0.00002   1.97410
   A35        1.90827   0.00003  -0.00008   0.00024   0.00004   1.90832
   A36        1.90929   0.00005   0.00005  -0.00006  -0.00001   1.90928
   A37        1.90573   0.00005  -0.00005   0.00043   0.00019   1.90592
   A38        1.90613   0.00001  -0.00016  -0.00022  -0.00030   1.90583
   A39        1.85661  -0.00001   0.00003   0.00011   0.00010   1.85671
   A40        2.30739  -0.00004   0.00041   0.00007   0.00048   2.30786
   A41        2.14955  -0.00002  -0.00040  -0.00012  -0.00050   2.14905
   A42        1.82624   0.00006   0.00000   0.00005   0.00003   1.82627
   A43        1.91345  -0.00005   0.00008  -0.00019  -0.00003   1.91342
   A44        2.23594  -0.00001   0.00001  -0.00007  -0.00003   2.23591
   A45        2.13369   0.00006  -0.00009   0.00024   0.00006   2.13375
   A46        1.91374   0.00000  -0.00011   0.00013  -0.00003   1.91371
   A47        2.18292   0.00003  -0.00001   0.00009   0.00004   2.18296
   A48        2.18652  -0.00003   0.00012  -0.00022  -0.00001   2.18651
   A49        1.91069  -0.00011   0.00016  -0.00037  -0.00005   1.91064
   A50        2.16777   0.00005  -0.00005   0.00015   0.00004   2.16781
   A51        2.20472   0.00006  -0.00011   0.00022   0.00001   2.20473
   A52        1.86065   0.00010  -0.00013   0.00037   0.00008   1.86073
   A53        2.16621  -0.00005   0.00006  -0.00085  -0.00042   2.16579
   A54        2.25612  -0.00005   0.00004   0.00046   0.00027   2.25639
   A55        1.94670   0.00003   0.00024   0.00018   0.00035   1.94705
   A56        2.08467  -0.00005  -0.00072  -0.00121  -0.00144   2.08323
   A57        2.24102   0.00001   0.00026   0.00061   0.00063   2.24166
   A58        1.88452   0.00000   0.00002   0.00003   0.00003   1.88455
   A59        1.87800   0.00001   0.00001   0.00013   0.00010   1.87811
   A60        1.94392   0.00000   0.00008   0.00013   0.00016   1.94409
   A61        1.88129   0.00001   0.00004   0.00000   0.00002   1.88132
   A62        1.94633  -0.00002  -0.00011  -0.00029  -0.00030   1.94603
   A63        1.92711  -0.00001  -0.00003   0.00002  -0.00002   1.92710
   A64        1.91997  -0.00002  -0.00008  -0.00004  -0.00011   1.91986
   A65        1.90993  -0.00007   0.00008  -0.00083  -0.00044   1.90949
   A66        1.94228   0.00007   0.00002   0.00029   0.00023   1.94251
   A67        1.86136   0.00002  -0.00014  -0.00006  -0.00018   1.86119
   A68        1.91161  -0.00001   0.00001   0.00037   0.00023   1.91184
   A69        1.91695   0.00000   0.00011   0.00025   0.00025   1.91720
   A70        1.90014   0.00000  -0.00003   0.00031   0.00017   1.90031
   A71        1.91363   0.00002   0.00008   0.00016   0.00019   1.91382
   A72        1.96694   0.00003   0.00007   0.00129   0.00081   1.96775
   A73        1.87774  -0.00001  -0.00006  -0.00038  -0.00029   1.87745
   A74        1.91041  -0.00003  -0.00015  -0.00053  -0.00045   1.90995
   A75        1.89294  -0.00002   0.00006  -0.00092  -0.00048   1.89247
   A76        2.14033   0.00002  -0.00001  -0.00030  -0.00016   2.14017
   A77        2.06292   0.00002  -0.00001   0.00040   0.00022   2.06314
   A78        2.07963  -0.00005   0.00001  -0.00006  -0.00004   2.07959
   A79        2.11011   0.00001   0.00013   0.00003   0.00014   2.11026
   A80        2.11756  -0.00001  -0.00006   0.00002  -0.00005   2.11750
   A81        2.05550   0.00000  -0.00006  -0.00005  -0.00009   2.05541
   A82        1.92804   0.00000  -0.00008  -0.00115  -0.00078   1.92727
   A83        1.90909   0.00000   0.00063   0.00103   0.00127   1.91036
   A84        2.05997   0.00004  -0.00149  -0.00115  -0.00221   2.05777
   A85        1.89943   0.00002  -0.00046   0.00184   0.00063   1.90006
   A86        2.03245  -0.00006   0.00104  -0.00010   0.00101   2.03346
   A87        1.59829   0.00000   0.00051   0.00045   0.00079   1.59909
   A88        2.80672   0.00001   0.00019   0.00087   0.00076   2.80748
   A89        3.53107  -0.00015  -0.00054  -0.00118  -0.00126   3.52981
    D1       -1.01198   0.00001  -0.00094   0.00046  -0.00063  -1.01261
    D2        1.10297  -0.00002  -0.00049  -0.00013  -0.00053   1.10245
    D3        3.13106   0.00000  -0.00062   0.00012  -0.00051   3.13055
    D4       -3.09872   0.00001  -0.00106   0.00039  -0.00081  -3.09953
    D5       -0.98377  -0.00003  -0.00062  -0.00019  -0.00070  -0.98448
    D6        1.04432   0.00000  -0.00074   0.00006  -0.00069   1.04363
    D7        1.11353   0.00003  -0.00105   0.00076  -0.00065   1.11287
    D8       -3.05471  -0.00001  -0.00061   0.00017  -0.00055  -3.05526
    D9       -1.02662   0.00001  -0.00073   0.00043  -0.00054  -1.02715
   D10        2.23938  -0.00001   0.00100   0.00221   0.00233   2.24171
   D11       -0.89920  -0.00004   0.00143   0.00063   0.00182  -0.89739
   D12        0.11008  -0.00001   0.00061   0.00246   0.00208   0.11216
   D13       -3.02851  -0.00004   0.00104   0.00088   0.00157  -3.02694
   D14       -1.90498   0.00001   0.00053   0.00251   0.00203  -1.90294
   D15        1.23963  -0.00002   0.00097   0.00092   0.00152   1.24115
   D16       -3.13650  -0.00003   0.00040  -0.00162  -0.00056  -3.13707
   D17        0.01018   0.00000   0.00000  -0.00012  -0.00006   0.01012
   D18        0.00248  -0.00001   0.00002  -0.00024  -0.00012   0.00236
   D19       -3.13402   0.00003  -0.00038   0.00126   0.00038  -3.13364
   D20        3.13708   0.00002  -0.00021   0.00118   0.00049   3.13757
   D21        0.00496   0.00001  -0.00037   0.00078   0.00010   0.00506
   D22       -0.00221   0.00000   0.00012  -0.00004   0.00009  -0.00212
   D23       -3.13433  -0.00001  -0.00004  -0.00043  -0.00030  -3.13463
   D24       -0.00188   0.00002  -0.00015   0.00043   0.00010  -0.00178
   D25       -3.12861   0.00003  -0.00035  -0.00001  -0.00034  -3.12895
   D26        3.13497  -0.00001   0.00022  -0.00097  -0.00037   3.13460
   D27        0.00824   0.00000   0.00002  -0.00141  -0.00081   0.00743
   D28        0.00112   0.00002  -0.00022   0.00031  -0.00003   0.00109
   D29       -3.14094  -0.00001   0.00010  -0.00025  -0.00004  -3.14097
   D30        3.13318   0.00002  -0.00007   0.00071   0.00036   3.13354
   D31       -0.00887  -0.00001   0.00026   0.00015   0.00036  -0.00852
   D32        0.00045  -0.00002   0.00023  -0.00045  -0.00004   0.00041
   D33        3.12749  -0.00004   0.00036  -0.00005   0.00036   3.12786
   D34       -3.14067   0.00001  -0.00011   0.00013  -0.00004  -3.14070
   D35       -0.01363  -0.00001   0.00003   0.00053   0.00037  -0.01326
   D36       -2.55915   0.00004   0.00288   0.00095   0.00343  -2.55572
   D37        1.63366   0.00001   0.00309  -0.00127   0.00233   1.63599
   D38       -0.15926   0.00000   0.00274  -0.00190   0.00162  -0.15764
   D39        0.60002   0.00006   0.00268   0.00044   0.00293   0.60295
   D40       -1.49035   0.00003   0.00289  -0.00177   0.00182  -1.48853
   D41        2.99992   0.00001   0.00254  -0.00241   0.00112   3.00103
   D42       -1.06323   0.00000   0.00012  -0.00114  -0.00052  -1.06375
   D43        3.09235   0.00001   0.00012  -0.00155  -0.00079   3.09157
   D44        1.06563  -0.00003   0.00009  -0.00179  -0.00093   1.06470
   D45        1.06348   0.00002   0.00011  -0.00127  -0.00069   1.06279
   D46       -1.06412   0.00002   0.00010  -0.00168  -0.00096  -1.06508
   D47       -3.09085  -0.00001   0.00008  -0.00191  -0.00110  -3.09195
   D48        3.14122   0.00001   0.00028  -0.00104  -0.00034   3.14089
   D49        1.01362   0.00001   0.00028  -0.00145  -0.00060   1.01302
   D50       -1.01311  -0.00003   0.00025  -0.00168  -0.00074  -1.01385
   D51       -0.05324  -0.00001   0.00510  -0.00120   0.00437  -0.04887
   D52        3.08665   0.00001   0.00351  -0.00132   0.00271   3.08936
   D53        2.07579  -0.00002   0.00509  -0.00089   0.00455   2.08034
   D54       -1.06751   0.00000   0.00350  -0.00101   0.00289  -1.06462
   D55       -2.18387   0.00000   0.00501  -0.00065   0.00461  -2.17925
   D56        0.95602   0.00003   0.00342  -0.00077   0.00295   0.95898
   D57        3.13917   0.00004  -0.00132   0.00018  -0.00123   3.13795
   D58       -0.01801   0.00002  -0.00099  -0.00040  -0.00123  -0.01924
   D59       -0.00094   0.00002   0.00005   0.00028   0.00021  -0.00074
   D60        3.12506   0.00000   0.00038  -0.00030   0.00021   3.12526
   D61       -3.14069  -0.00002   0.00104   0.00023   0.00118  -3.13951
   D62       -0.00079  -0.00002   0.00106   0.00031   0.00125   0.00046
   D63       -0.00041   0.00000  -0.00018   0.00014  -0.00009  -0.00049
   D64        3.13950   0.00000  -0.00016   0.00023  -0.00002   3.13948
   D65        0.00196  -0.00003   0.00010  -0.00060  -0.00026   0.00170
   D66        3.12352   0.00001  -0.00246  -0.00171  -0.00347   3.12005
   D67       -3.12513  -0.00001  -0.00021  -0.00006  -0.00025  -3.12538
   D68       -0.00357   0.00003  -0.00277  -0.00117  -0.00347  -0.00704
   D69        0.00167  -0.00001   0.00025  -0.00053  -0.00007   0.00160
   D70       -3.14139   0.00000   0.00027   0.00017   0.00037  -3.14102
   D71       -3.13824  -0.00001   0.00023  -0.00061  -0.00014  -3.13838
   D72        0.00189   0.00000   0.00025   0.00009   0.00030   0.00220
   D73       -0.00219   0.00003  -0.00021   0.00068   0.00020  -0.00199
   D74       -3.12236  -0.00001   0.00251   0.00189   0.00365  -3.11871
   D75        3.14090   0.00001  -0.00023  -0.00004  -0.00026   3.14065
   D76        0.02073  -0.00003   0.00249   0.00117   0.00319   0.02392
   D77        0.51066  -0.00002   0.00016   0.00723   0.00448   0.51514
   D78        2.60685  -0.00001   0.00059   0.00896   0.00596   2.61281
   D79       -1.90204  -0.00002   0.00144   0.01051   0.00774  -1.89430
   D80       -2.65573   0.00002  -0.00300   0.00585   0.00049  -2.65523
   D81       -0.55954   0.00004  -0.00256   0.00757   0.00198  -0.55756
   D82        1.21475   0.00003  -0.00171   0.00912   0.00376   1.21851
   D83       -2.05514   0.00000   0.00016   0.00025   0.00032  -2.05482
   D84        2.12016  -0.00001   0.00016  -0.00010   0.00011   2.12027
   D85        0.04851   0.00004  -0.00108  -0.00057  -0.00144   0.04707
   D86        0.91492  -0.00005  -0.00145  -0.00298  -0.00323   0.91169
   D87       -1.19296  -0.00007  -0.00145  -0.00333  -0.00344  -1.19640
   D88        3.01857  -0.00002  -0.00269  -0.00380  -0.00499   3.01359
   D89        3.10646  -0.00001  -0.00051   0.00081  -0.00001   3.10645
   D90        1.06694   0.00001  -0.00033   0.00140   0.00052   1.06747
   D91       -1.05485   0.00001  -0.00053   0.00145   0.00036  -1.05450
   D92       -1.07009  -0.00002  -0.00050   0.00073  -0.00006  -1.07015
   D93       -3.10961   0.00001  -0.00033   0.00132   0.00047  -3.10914
   D94        1.05178   0.00001  -0.00053   0.00137   0.00030   1.05208
   D95        1.02104  -0.00002  -0.00055   0.00055  -0.00024   1.02080
   D96       -1.01848   0.00001  -0.00037   0.00113   0.00030  -1.01818
   D97       -3.14028   0.00000  -0.00057   0.00119   0.00013  -3.14015
   D98        1.04902  -0.00002   0.00238   0.00293   0.00414   1.05315
   D99       -1.00094  -0.00002   0.00242   0.00312   0.00428  -0.99666
   D100      -3.11119  -0.00003   0.00223   0.00332   0.00421  -3.10698
   D101      -3.10744   0.00000   0.00230   0.00333   0.00431  -3.10313
   D102       1.12579   0.00000   0.00234   0.00352   0.00445   1.13025
   D103      -0.98446  -0.00001   0.00215   0.00372   0.00438  -0.98008
   D104      -1.06869   0.00002   0.00220   0.00362   0.00437  -1.06432
   D105      -3.11864   0.00002   0.00224   0.00380   0.00451  -3.11413
   D106       1.05429   0.00000   0.00204   0.00400   0.00444   1.05873
   D107       1.88935   0.00006   0.00717   0.01317   0.01508   1.90442
   D108      -1.22524   0.00003   0.00731   0.01114   0.01399  -1.21125
   D109      -2.27669   0.00006   0.00708   0.01405   0.01551  -2.26118
   D110       0.89191   0.00004   0.00723   0.01202   0.01443   0.90634
   D111      -0.23268   0.00002   0.00697   0.01277   0.01464  -0.21804
   D112       2.93591  -0.00001   0.00711   0.01074   0.01356   2.94948
   D113      -0.74145  -0.00001  -0.00065   0.00791   0.00411  -0.73733
   D114       1.46135   0.00000  -0.00111   0.00511   0.00200   1.46335
   D115      -2.79108  -0.00003  -0.00097   0.00741   0.00350  -2.78758
   D116       2.49562   0.00005  -0.00119   0.01153   0.00571   2.50134
   D117      -1.58477   0.00006  -0.00164   0.00873   0.00361  -1.58116
   D118       0.44599   0.00003  -0.00150   0.01103   0.00511   0.45109
   D119       3.11869   0.00003   0.00054   0.00271   0.00216   3.12085
   D120      -0.01641   0.00002  -0.00001   0.00258   0.00154  -0.01487
   D121       0.00314   0.00000   0.00067   0.00075   0.00112   0.00426
   D122      -3.13196  -0.00001   0.00013   0.00062   0.00050  -3.13146
         Item               Value     Threshold  Converged?
 Maximum Force            0.000291     0.000450     YES
 RMS     Force            0.000052     0.000300     YES
 Maximum Displacement     0.051400     0.001800     NO 
 RMS     Displacement     0.010876     0.001200     NO 
 Predicted change in Energy=-3.574533D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062063    3.307730    1.827585
      2          6           0       -4.108037    2.450969    0.535730
      3          6           0       -2.748050    2.058827    0.026516
      4          6           0       -2.202355    0.835930   -0.330200
      5          7           0       -1.714421    2.984177   -0.182410
      6          6           0       -0.606091    2.337038   -0.639589
      7          7           0       -0.866928    1.015898   -0.743019
      8          6           0        4.112028    2.286957    2.563083
      9          6           0        4.905757    1.548489    1.464610
     10          6           0        4.022168    0.884956    0.442075
     11          6           0        2.645774    0.773115    0.333224
     12          7           0        4.523245    0.207727   -0.681644
     13          6           0        3.487918   -0.282680   -1.420648
     14          7           0        2.319806    0.045116   -0.831137
     15          1           0       -3.539023    2.786440    2.637744
     16          1           0       -5.081044    3.520746    2.165867
     17          1           0       -3.570485    4.276506    1.665013
     18          1           0       -4.681430    1.536046    0.719802
     19          1           0       -4.648617    3.001413   -0.247439
     20          1           0       -2.676729   -0.131847   -0.319686
     21          1           0       -1.783914    3.981309   -0.009680
     22          1           0        0.326112    2.824884   -0.876736
     23          1           0        3.491261    3.087065    2.141141
     24          1           0        3.468609    1.599281    3.125399
     25          1           0        4.804050    2.746986    3.275093
     26          1           0        5.552542    0.790788    1.929790
     27          1           0        5.574960    2.258568    0.957833
     28          1           0        1.892998    1.147917    1.006497
     29          1           0        5.506882    0.101911   -0.908169
     30          1           0        3.607188   -0.843237   -2.334005
     31          8           0        0.349840   -0.511500   -3.462288
     32          1           0        0.058870   -1.340351   -3.889577
     33          1           0        0.443487    0.212600   -4.110505
     34          6           0       -2.877936   -3.551925    2.497945
     35          1           0       -2.322016   -4.242774    3.143893
     36          1           0       -2.737830   -2.535735    2.888785
     37          1           0       -3.941340   -3.800272    2.584727
     38          6           0       -2.418156   -3.661266    1.030353
     39          1           0       -3.013439   -2.986699    0.398594
     40          1           0       -2.603926   -4.680266    0.664642
     41          6           0       -0.902255   -3.312993    0.883153
     42          1           0       -0.315417   -4.017827    1.487224
     43          1           0       -0.715748   -2.307519    1.274293
     44          6           0       -0.426602   -3.363584   -0.554215
     45          8           0       -0.119256   -2.302467   -1.223848
     46          7           0       -0.352622   -4.563121   -1.157409
     47          1           0       -0.056427   -4.642791   -2.125014
     48          1           0       -0.594555   -5.416441   -0.665553
     49         30           0        0.425518   -0.406935   -1.395821
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550821   0.000000
     3  C    2.555434   1.504207   0.000000
     4  C    3.771518   2.643824   1.385823   0.000000
     5  N    3.107441   2.555275   1.402965   2.207914   0.000000
     6  C    4.355793   3.695670   2.260328   2.212940   1.362423
     7  N    4.697807   3.768211   2.284405   1.409316   2.215096
     8  C    8.270351   8.467971   7.317574   7.095632   6.478531
     9  C    9.145954   9.106358   7.804442   7.365754   6.971415
    10  C    8.552442   8.280181   6.883786   6.272440   6.140454
    11  C    7.324784   6.962051   5.553419   4.893713   4.915890
    12  N    9.466455   9.000731   7.536564   6.764011   6.845903
    13  C    8.969073   8.306550   6.816468   5.900811   6.266572
    14  N    7.644718   6.998115   5.520305   4.618037   5.033281
    15  H    1.096208   2.203357   2.823751   3.794715   3.364750
    16  H    1.094592   2.179109   3.486673   4.661055   4.139621
    17  H    1.098456   2.212878   2.877355   4.205974   2.920284
    18  H    2.179372   1.095329   2.119411   2.781812   3.422603
    19  H    2.177981   1.099350   2.139082   3.268082   2.934967
    20  H    4.284928   3.074299   2.219007   1.077837   3.264121
    21  H    3.003201   2.835659   2.151001   3.189238   1.014366
    22  H    5.177120   4.668677   3.294416   3.263094   2.161305
    23  H    7.563049   7.793028   6.667676   6.602453   5.701632
    24  H    7.830334   8.052162   6.961401   6.684587   6.302646
    25  H    9.000982   9.328292   8.249911   8.108020   7.382483
    26  H    9.939119   9.900828   8.609890   8.077625   7.879157
    27  H    9.732904   9.694102   8.377335   8.010590   7.413619
    28  H    6.387623   6.158894   4.830056   4.319260   4.218865
    29  H   10.455923  10.002478   8.535048   7.765640   7.809059
    30  H    9.662648   8.866333   7.374489   6.370685   6.899129
    31  O    7.876177   6.680796   5.326843   4.259019   5.219055
    32  H    8.442316   7.163837   5.896524   4.745367   5.965668
    33  H    8.070980   6.878528   5.541606   4.656149   5.269548
    34  C    6.993312   6.434141   6.132323   5.263848   7.159519
    35  H    7.859424   7.402606   7.043417   6.154420   7.978865
    36  H    6.084885   5.681686   5.413197   4.692199   6.399144
    37  H    7.149233   6.580592   6.503648   5.745889   7.658000
    38  C    7.204507   6.360799   5.816871   4.703451   6.791756
    39  H    6.539225   5.548439   5.066183   3.975109   6.138108
    40  H    8.202846   7.289271   6.770772   5.619555   7.762243
    41  C    7.396642   6.604619   5.744322   4.513984   6.438120
    42  H    8.235107   7.558745   6.706497   5.515662   7.333005
    43  H    6.560105   5.890357   4.975156   3.829578   5.578654
    44  C    7.962160   6.967781   5.926965   4.565020   6.487742
    45  O    7.505417   6.449933   5.243553   3.871362   5.619408
    46  N    9.198937   8.134329   7.140725   5.766761   7.730901
    47  H    9.740582   8.591654   7.535622   6.151646   8.043214
    48  H    9.713419   8.699642   7.810002   6.464490   8.488693
    49  Zn   6.657887   5.696632   4.263162   3.096123   4.189432
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350610   0.000000
     8  C    5.702654   6.110312   0.000000
     9  C    5.952305   6.203320   1.543367   0.000000
    10  C    4.969842   5.032381   2.544082   1.505518   0.000000
    11  C    3.737225   3.681891   3.068206   2.643627   1.385214
    12  N    5.553902   5.450768   3.875635   2.559368   1.404443
    13  C    4.922793   4.594581   4.781492   3.699752   2.262418
    14  N    3.721623   3.332485   4.445069   3.770640   2.285703
    15  H    4.420969   4.658806   7.667701   8.615281   8.099890
    16  H    5.412666   5.700408   9.283996  10.203810   9.632617
    17  H    4.226151   4.872310   7.986604   8.906678   8.405151
    18  H    4.370116   4.118351   9.015900   9.616082   8.732334
    19  H    4.115482   4.299888   9.228130   9.814691   8.951946
    20  H    3.238097   2.184469   7.761971   7.968772   6.818313
    21  H    2.118414   3.189407   6.652223   7.269377   6.595610
    22  H    1.078533   2.171095   5.143431   5.299456   4.377604
    23  H    5.008322   5.621559   1.097069   2.196749   2.831602
    24  H    5.596660   5.839681   1.096852   2.196860   2.831416
    25  H    6.690473   7.162534   1.094294   2.173611   3.479150
    26  H    6.849918   6.957312   2.171327   1.099471   2.136401
    27  H    6.384615   6.777541   2.172050   1.099485   2.136347
    28  H    3.220102   3.270386   2.940148   3.073604   2.218352
    29  H    6.514320   6.441126   4.332393   2.843241   2.154227
    30  H    5.544088   5.099542   5.833904   4.672912   3.296282
    31  O    4.122573   3.347819   7.634823   7.019563   5.538965
    32  H    4.952554   4.038544   8.439329   7.778498   6.278769
    33  H    4.202631   3.701680   7.892903   7.264872   5.829666
    34  C    7.048780   5.950883   9.108040   9.363113   8.457184
    35  H    7.781586   6.699179   9.185404   9.412727   8.593143
    36  H    6.382606   5.413352   8.383615   8.782573   7.961476
    37  H    7.693288   6.612216  10.095126  10.398800   9.484713
    38  C    6.484747   5.237081   8.965150   8.998324   7.905187
    39  H    5.934250   4.683115   9.125170   9.187926   8.030652
    40  H    7.411810   6.119228   9.861557   9.789417   8.656001
    41  C    5.859122   4.624389   7.702249   7.596387   6.485928
    42  H    6.707618   5.533221   7.778820   7.631844   6.629047
    43  H    5.024628   3.890694   6.788049   6.819556   5.773416
    44  C    5.704087   4.405610   7.889571   7.525834   6.231713
    45  O    4.701423   3.435368   7.301193   6.878111   5.485103
    46  N    6.924202   5.617978   8.983246   8.478048   7.167892
    47  H    7.157278   5.881120   9.347495   8.708652   7.333544
    48  H    7.753531   6.438569   9.587405   9.126953   7.889776
    49  Zn   3.027456   2.030029   6.043205   5.663770   4.240606
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207832   0.000000
    13  C    2.213590   1.363279   0.000000
    14  N    1.411374   2.214483   1.348873   0.000000
    15  H    6.900435   9.092209   8.675710   7.339882   0.000000
    16  H    8.403081  10.551151  10.037741   8.708307   1.771920
    17  H    7.258738   9.357896   8.951454   7.670134   1.779745
    18  H    7.376951   9.405026   8.638722   7.324314   2.558726
    19  H    7.649223   9.597722   8.852394   7.592056   3.098660
    20  H    5.438224   7.217060   6.264003   5.025760   4.243388
    21  H    5.480167   7.380495   6.925652   5.745340   3.393667
    22  H    3.324845   4.950101   4.466521   3.421112   5.224205
    23  H    3.055777   4.162174   4.903217   4.411371   7.054210
    24  H    3.025863   4.188347   4.920233   4.403334   7.124189
    25  H    4.148363   4.709825   5.741173   5.507513   8.367475
    26  H    3.316420   2.866880   4.079270   4.316171   9.334902
    27  H    3.343179   2.828416   4.058431   4.323866   9.282534
    28  H    1.077239   3.263737   3.237501   2.185231   5.903607
    29  H    3.190221   1.014915   2.118198   3.188513  10.080109
    30  H    3.263590   2.161939   1.078271   2.169132   9.431923
    31  O    4.618167   5.066220   3.750758   3.333698   7.950475
    32  H    5.384316   5.711220   4.355760   4.047889   8.519458
    33  H    4.991089   5.329309   4.092578   3.781915   8.247660
    34  C    7.341891   8.889447   8.158887   7.144090   6.374280
    35  H    7.598548   9.016613   8.382882   7.465479   7.151723
    36  H    6.816346   8.543873   7.899836   6.788100   5.387994
    37  H    8.329178   9.918793   9.143870   8.102906   6.599200
    38  C    6.767060   8.129151   7.232147   6.296880   6.738914
    39  H    6.794641   8.256687   7.272482   6.256807   6.214432
    40  H    7.576843   8.746516   7.797292   6.986396   7.779411
    41  C    5.439412   6.654330   5.810672   4.959572   6.872715
    42  H    5.749216   6.780262   6.072265   5.369050   7.616652
    43  H    4.655721   6.131819   5.388273   4.379762   5.981496
    44  C    5.228701   6.105038   5.056297   4.386192   7.595957
    45  O    4.419170   5.305457   4.138837   3.407989   7.245942
    46  N    6.299823   6.838232   5.756840   5.337056   8.864106
    47  H    6.532752   6.825265   5.662956   5.412676   9.487139
    48  H    7.057470   7.604170   6.602443   6.192699   9.320350
    49  Zn   3.051500   4.204668   3.065020   2.027695   6.494988
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761765   0.000000
    18  H    2.487937   3.104471   0.000000
    19  H    2.506142   2.538839   1.756113   0.000000
    20  H    5.029924   4.916442   2.807352   3.702820   0.000000
    21  H    3.976957   2.466490   3.860965   3.036981   4.220341
    22  H    6.243315   4.873516   5.411608   5.017479   4.250836
    23  H    8.583303   7.177027   8.439119   8.483529   7.379780
    24  H    8.815287   7.671317   8.497883   8.901200   7.254694
    25  H    9.977182   8.663984   9.897990  10.090881   8.784769
    26  H   10.980963   9.769850  10.332166  10.662591   8.580927
    27  H   10.798280   9.392089  10.284563  10.321145   8.685420
    28  H    7.457326   6.330194   6.592111   6.913792   4.927368
    29  H   11.543063  10.317320  10.416752  10.581958   8.208072
    30  H   10.713476   9.681058   9.148109   9.343094   6.637106
    31  O    8.799411   8.036365   6.855363   6.903650   4.379521
    32  H    9.312217   8.693375   7.210442   7.367260   4.657049
    33  H    8.992058   8.123047   7.165761   6.973541   4.921859
    34  C    7.415298   7.903021   5.683470   7.322478   4.435817
    35  H    8.297049   8.736355   6.696104   8.330213   5.387200
    36  H    6.534082   6.971195   5.006143   6.644322   4.009576
    37  H    7.421029   8.137429   5.701050   7.401643   4.846876
    38  C    7.743492   8.046047   5.677226   7.141358   3.787647
    39  H    7.053020   7.393799   4.831210   6.240885   2.963019
    40  H    8.697494   9.064146   6.554510   8.001303   4.654280
    41  C    8.112190   8.082775   6.149961   7.428673   3.836049
    42  H    8.944375   8.911960   7.106090   8.429437   4.893012
    43  H    7.336170   7.186903   5.550413   6.779962   3.334631
    44  C    8.743951   8.554528   6.613097   7.644129   3.944896
    45  O    8.367754   7.971159   6.270995   7.042700   3.474157
    46  N    9.937356   9.821390   7.711182   8.746758   5.073405
    47  H   10.502465  10.308577   8.225670   9.113032   5.520309
    48  H   10.393211  10.403889   8.182837   9.352567   5.690519
    49  Zn   7.644247   6.875417   5.859347   6.219522   3.295098
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557599   0.000000
    23  H    5.766556   4.381152   0.000000
    24  H    6.564432   5.233973   1.784034   0.000000
    25  H    7.464218   6.107019   1.767743   1.767212   0.000000
    26  H    8.231923   6.271341   3.092966   2.534940   2.489335
    27  H    7.619511   5.588987   2.535434   3.093496   2.490491
    28  H    4.751885   2.968824   2.757201   2.678811   4.022161
    29  H    8.307389   5.852858   4.719339   4.760918   4.999007
    30  H    7.598863   5.132660   5.957150   5.982489   6.766399
    31  O    6.054647   4.221031   7.363193   7.588131   8.709192
    32  H    6.838825   5.147603   8.231214   8.335325   9.516068
    33  H    5.998437   4.158733   7.525593   7.964455   8.943415
    34  C    8.014655   7.894181   9.207072   8.198004   9.964595
    35  H    8.824405   8.551598   9.408838   8.225648   9.982724
    36  H    7.196036   7.232090   8.424751   7.461517   9.216091
    37  H    8.481654   8.607297  10.142767   9.184490  10.946463
    38  C    7.739050   7.296447   9.038530   8.168022   9.912861
    39  H    7.087423   6.823017   9.068527   8.395452  10.112493
    40  H    8.726398   8.202941   9.983125   9.075446  10.810025
    41  C    7.401440   6.502278   7.864239   6.947126   8.660637
    42  H    8.269425   7.267913   8.086896   6.968097   8.669955
    43  H    6.506837   5.661621   6.895787   6.016521   7.747218
    44  C    7.489077   6.242414   8.014079   7.303579   8.908557
    45  O    6.612952   5.158349   7.307943   6.856555   8.365188
    46  N    8.739174   7.424423   9.175031   8.421368   9.983786
    47  H    9.046212   7.580943   9.515084   8.885728  10.363117
    48  H    9.495391   8.295279   9.842816   8.949914  10.550600
    49  Zn   5.104866   3.274749   5.840968   5.807472   7.136960
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760563   0.000000
    28  H    3.791079   3.846136   0.000000
    29  H    2.920727   2.852677   4.221401   0.000000
    30  H    4.963304   4.932496   4.249952   2.556394   0.000000
    31  O    7.605168   7.383267   5.010493   5.787476   3.463147
    32  H    8.281741   8.177828   5.790254   6.375716   3.906084
    33  H    7.932333   7.497070   5.399963   5.992093   3.778856
    34  C    9.500259  10.372331   6.861104   9.759985   8.528867
    35  H    9.424408  10.459854   7.168986   9.827876   8.758977
    36  H    8.984192   9.788586   6.209418   9.452477   8.390551
    37  H   10.566011  11.398083   7.811203  10.802604   9.482524
    38  C    9.173974   9.946839   6.458704   8.984742   7.454191
    39  H    9.486306  10.078997   6.444976   9.156582   7.476244
    40  H    9.902576  10.729752   7.369322   9.546107   7.892567
    41  C    7.720160   8.544132   5.265773   7.479802   6.065054
    42  H    7.599447   8.623801   5.638537   7.523916   6.329822
    43  H    7.022866   7.779609   4.337892   7.020656   5.818222
    44  C    7.692805   8.361438   5.307542   6.880492   5.078510
    45  O    7.189085   7.614911   4.574795   6.126509   4.153094
    46  N    8.547871   9.281482   6.507015   7.493892   5.558957
    47  H    8.799190   9.425774   6.865778   7.412375   5.282269
    48  H    9.113303   9.980183   7.216263   8.230346   6.430596
    49  Zn   6.227408   6.257903   3.215928   5.130009   3.345680
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976849   0.000000
    33  H    0.976359   1.615054   0.000000
    34  C    7.428803   7.369961   8.299103   0.000000
    35  H    8.043808   7.972602   8.951238   1.097073   0.000000
    36  H    7.346249   7.429446   8.164814   1.097738   1.775377
    37  H    8.111513   7.998094   8.952987   1.095461   1.769374
    38  C    6.145458   5.977291   7.044449   1.541811   2.194185
    39  H    5.687237   5.526115   6.520569   2.178329   3.097169
    40  H    6.567716   6.243911   7.485245   2.170078   2.533290
    41  C    5.319677   5.253001   6.259189   2.562803   2.826865
    42  H    6.102013   6.018219   7.057409   2.793766   2.611818
    43  H    5.176520   5.310461   6.057299   2.778656   3.133802
    44  C    4.146581   3.931131   5.117944   3.919209   4.247538
    45  O    2.904863   2.839632   3.869759   4.798250   5.262519
    46  N    4.713973   4.245033   5.671161   4.556462   4.741554
    47  H    4.361297   3.746075   5.269431   5.524731   5.749286
    48  H    5.724688   5.237920   6.680668   4.324115   4.344364
    49  Zn   2.070495   2.687846   2.784539   5.997098   6.547642
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771988   0.000000
    38  C    2.196084   2.180709   0.000000
    39  H    2.545659   2.510394   1.099327   0.000000
    40  H    3.092533   2.499959   1.098461   1.762570   0.000000
    41  C    2.827725   3.516936   1.562344   2.190516   2.193825
    42  H    3.166869   3.794623   2.181142   3.086691   2.520464
    43  H    2.597592   3.788139   2.188682   2.550983   3.093028
    44  C    4.228636   4.732551   2.562373   2.782375   2.821348
    45  O    4.881096   5.599731   3.494667   3.387740   3.923507
    46  N    5.115780   5.240651   3.141031   3.462109   2.898614
    47  H    6.063645   6.163121   4.061711   4.225536   3.778007
    48  H    5.052268   4.937337   3.046680   3.589854   2.519711
    49  Zn   5.735539   6.813879   4.956155   4.658490   5.628890
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.098213   0.000000
    43  H    1.094876   1.769395   0.000000
    44  C    1.514870   2.146595   2.131272   0.000000
    45  O    2.464488   3.214164   2.568372   1.291836   0.000000
    46  N    2.455363   2.700521   3.336581   1.344694   2.273638
    47  H    3.396006   3.675040   4.176540   2.059322   2.508618
    48  H    2.630145   2.582341   3.666481   2.062723   3.199131
    49  Zn   3.924522   4.679688   3.470478   3.190013   1.979746
                   46         47         48         49
    46  N    0.000000
    47  H    1.015056   0.000000
    48  H    1.014204   1.737281   0.000000
    49  Zn   4.235118   4.325097   5.164203   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.462847   -4.565079    0.875131
      2          6           0        3.610484   -3.491585   -0.234309
      3          6           0        2.340081   -2.735103   -0.510807
      4          6           0        2.056163   -1.380181   -0.574698
      5          7           0        1.115467   -3.367913   -0.771924
      6          6           0        0.149880   -2.429153   -0.978245
      7          7           0        0.689382   -1.196173   -0.864912
      8          6           0       -4.213455   -2.068923    2.675767
      9          6           0       -4.895899   -0.976644    1.825370
     10          6           0       -3.958104   -0.313821    0.851825
     11          6           0       -2.601659   -0.465472    0.615441
     12          7           0       -4.371117    0.665223   -0.066519
     13          6           0       -3.304990    1.073698   -0.811535
     14          7           0       -2.201590    0.401682   -0.423773
     15          1           0        3.124024   -4.123686    1.819610
     16          1           0        4.429698   -5.045717    1.054906
     17          1           0        2.759050   -5.359502    0.591992
     18          1           0        4.383387   -2.769797    0.050976
     19          1           0        3.961728   -3.969959   -1.159704
     20          1           0        2.732772   -0.552319   -0.438398
     21          1           0        0.973768   -4.372087   -0.794136
     22          1           0       -0.881029   -2.657949   -1.197587
     23          1           0       -3.815216   -2.876123    2.048555
     24          1           0       -3.397330   -1.655876    3.281091
     25          1           0       -4.940692   -2.512879    3.362433
     26          1           0       -5.325936   -0.213528    2.489869
     27          1           0       -5.738335   -1.417165    1.273001
     28          1           0       -1.907087   -1.114764    1.121832
     29          1           0       -5.319817    1.013288   -0.160703
     30          1           0       -3.358270    1.820372   -1.587621
     31          8           0       -0.338852    1.067161   -3.107220
     32          1           0        0.099104    1.888328   -3.404058
     33          1           0       -0.633995    0.524493   -3.863314
     34          6           0        3.875824    2.109583    2.920795
     35          1           0        3.531533    2.753418    3.739641
     36          1           0        3.540673    1.085628    3.131074
     37          1           0        4.971190    2.112791    2.934861
     38          6           0        3.354030    2.606204    1.557608
     39          1           0        3.741175    1.967047    0.751309
     40          1           0        3.735917    3.618428    1.367396
     41          6           0        1.792260    2.611909    1.515666
     42          1           0        1.418173    3.283953    2.299559
     43          1           0        1.414364    1.607624    1.733285
     44          6           0        1.244041    3.049368    0.172938
     45          8           0        0.664896    2.231911   -0.642656
     46          7           0        1.397259    4.335724   -0.187638
     47          1           0        1.061668    4.668995   -1.085774
     48          1           0        1.854769    5.003640    0.423248
     49         30           0       -0.296616    0.562739   -1.099554
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2012982      0.1615368      0.1198758
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1918.8503788706 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47359.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000342   -0.000407    0.000145 Ang=   0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09107059     A.U. after    9 cycles
            NFock=  9  Conv=0.60D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47359.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000024897    0.000060789   -0.000069051
      3        6          -0.000087339   -0.000187772    0.000105863
      4        6          -0.000019025   -0.000030952    0.000081146
      5        7           0.000017908    0.000119657   -0.000088428
      6        6          -0.000123051    0.000032929    0.000045119
      7        7           0.000187106    0.000093774   -0.000019866
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000126306   -0.000038439    0.000051661
     10        6          -0.000106821    0.000238801   -0.000009712
     11        6           0.000073454    0.000069823    0.000035635
     12        7           0.000004702   -0.000052037   -0.000031061
     13        6           0.000056240   -0.000008839   -0.000127257
     14        7           0.000090445   -0.000268283    0.000226717
     15        1          -0.000026238    0.000038721   -0.000047149
     16        1          -0.000076438    0.000017256    0.000002765
     17        1          -0.000019115    0.000013111    0.000037639
     18        1           0.000021289   -0.000020870   -0.000023208
     19        1          -0.000001677   -0.000002694   -0.000014807
     20        1          -0.000004569   -0.000009178   -0.000023550
     21        1           0.000033336    0.000034914   -0.000002470
     22        1           0.000012462    0.000014019    0.000000254
     23        1          -0.000015087    0.000012296   -0.000042123
     24        1          -0.000022977   -0.000054839    0.000057620
     25        1           0.000066518   -0.000019654    0.000033072
     26        1           0.000085206   -0.000104563    0.000061563
     27        1           0.000049407    0.000054996   -0.000053634
     28        1          -0.000043682    0.000041597    0.000058597
     29        1           0.000019692   -0.000000689   -0.000033512
     30        1           0.000009441   -0.000030221   -0.000056716
     31        8           0.000117873   -0.000045635    0.000143249
     32        1          -0.000021999   -0.000031909   -0.000046238
     33        1          -0.000066443    0.000054890   -0.000050413
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000027362   -0.000020181    0.000021119
     36        1          -0.000005837    0.000004822    0.000014628
     37        1          -0.000016300    0.000001069   -0.000003107
     38        6           0.000024945    0.000056016    0.000021083
     39        1           0.000001322    0.000005345    0.000010157
     40        1          -0.000012911   -0.000056890    0.000018677
     41        6          -0.000071987    0.000003614    0.000002139
     42        1           0.000041666    0.000024212    0.000001285
     43        1           0.000006092    0.000039867    0.000004242
     44        6          -0.000062431    0.000014865   -0.000097916
     45        8           0.000047126   -0.000037902    0.000062699
     46        7           0.000048645   -0.000050380   -0.000003802
     47        1           0.000008785    0.000008814    0.000007844
     48        1          -0.000018974    0.000018434   -0.000008272
     49       30          -0.000193312    0.000094430   -0.000134855
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000268283 RMS     0.000066373

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000226787 RMS     0.000043035
 Search for a local minimum.
 Step number  37 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36   37
 DE= -4.40D-06 DEPred=-3.57D-06 R= 1.23D+00
 TightC=F SS=  1.41D+00  RLast= 4.44D-02 DXNew= 2.1213D+00 1.3309D-01
 Trust test= 1.23D+00 RLast= 4.44D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00035   0.00082   0.00153   0.00229   0.00234
     Eigenvalues ---    0.00240   0.00279   0.00329   0.00568   0.00642
     Eigenvalues ---    0.00795   0.01166   0.01518   0.01649   0.01730
     Eigenvalues ---    0.01905   0.01936   0.02076   0.02090   0.02218
     Eigenvalues ---    0.02284   0.02350   0.02431   0.02544   0.03165
     Eigenvalues ---    0.03446   0.03622   0.03704   0.03722   0.04010
     Eigenvalues ---    0.04073   0.04164   0.04459   0.04702   0.04820
     Eigenvalues ---    0.04895   0.05116   0.05318   0.05350   0.05355
     Eigenvalues ---    0.05368   0.05430   0.05485   0.05503   0.05571
     Eigenvalues ---    0.05665   0.06664   0.08079   0.09240   0.09553
     Eigenvalues ---    0.09609   0.10843   0.11916   0.11954   0.12407
     Eigenvalues ---    0.12790   0.12985   0.13190   0.13429   0.14744
     Eigenvalues ---    0.15665   0.15807   0.15964   0.15992   0.15998
     Eigenvalues ---    0.15999   0.16002   0.16002   0.16006   0.16009
     Eigenvalues ---    0.16013   0.16029   0.16047   0.16054   0.16095
     Eigenvalues ---    0.16115   0.16154   0.16336   0.16544   0.17358
     Eigenvalues ---    0.20350   0.21978   0.22219   0.22486   0.22883
     Eigenvalues ---    0.23262   0.23470   0.24043   0.24422   0.25278
     Eigenvalues ---    0.25493   0.25785   0.27377   0.27705   0.27809
     Eigenvalues ---    0.28585   0.30492   0.31790   0.32477   0.33188
     Eigenvalues ---    0.33513   0.33663   0.33871   0.33881   0.33913
     Eigenvalues ---    0.33954   0.33974   0.33991   0.34060   0.34089
     Eigenvalues ---    0.34167   0.34176   0.34202   0.34218   0.34262
     Eigenvalues ---    0.34496   0.36175   0.36323   0.36415   0.36478
     Eigenvalues ---    0.39548   0.40262   0.42632   0.43184   0.44907
     Eigenvalues ---    0.44976   0.45145   0.45192   0.45397   0.45975
     Eigenvalues ---    0.50432   0.51056   0.51438   0.51821   0.53444
     Eigenvalues ---    0.53721   0.56496   0.700531000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    37   36   35   34   33
 RFO step:  Lambda=-1.38332765D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    2.68871   -1.55521   -0.31381    0.13087    0.04943
 Iteration  1 RMS(Cart)=  0.02999614 RMS(Int)=  0.00055341
 Iteration  2 RMS(Cart)=  0.00067706 RMS(Int)=  0.00001638
 New curvilinear step failed, DQL= 3.62D-06 SP=-6.06D-02.
 ITry= 1 IFail=1 DXMaxC= 1.62D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02889259 RMS(Int)=  0.00051122
 Iteration  2 RMS(Cart)=  0.00062440 RMS(Int)=  0.00001489
 New curvilinear step failed, DQL= 3.10D-06 SP=-6.25D-02.
 ITry= 2 IFail=1 DXMaxC= 1.55D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02779330 RMS(Int)=  0.00047070
 Iteration  2 RMS(Cart)=  0.00057406 RMS(Int)=  0.00001348
 New curvilinear step failed, DQL= 2.64D-06 SP=-6.42D-02.
 ITry= 3 IFail=1 DXMaxC= 1.47D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02669896 RMS(Int)=  0.00043187
 Iteration  2 RMS(Cart)=  0.00052606 RMS(Int)=  0.00001216
 New curvilinear step failed, DQL= 2.24D-06 SP=-6.55D-02.
 ITry= 4 IFail=1 DXMaxC= 1.40D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02561038 RMS(Int)=  0.00039472
 Iteration  2 RMS(Cart)=  0.00048038 RMS(Int)=  0.00001092
 New curvilinear step failed, DQL= 1.88D-06 SP=-6.65D-02.
 ITry= 5 IFail=1 DXMaxC= 1.33D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02452849 RMS(Int)=  0.00035926
 Iteration  2 RMS(Cart)=  0.00043703 RMS(Int)=  0.00000976
 New curvilinear step failed, DQL= 1.57D-06 SP=-6.72D-02.
 ITry= 6 IFail=1 DXMaxC= 1.25D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02345441 RMS(Int)=  0.00032551
 Iteration  2 RMS(Cart)=  0.00039600 RMS(Int)=  0.00000869
 New curvilinear step failed, DQL= 1.30D-06 SP=-6.75D-02.
 ITry= 7 IFail=1 DXMaxC= 1.18D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02238942 RMS(Int)=  0.00029345
 Iteration  2 RMS(Cart)=  0.00035729 RMS(Int)=  0.00000770
 New curvilinear step failed, DQL= 1.06D-06 SP=-6.76D-02.
 ITry= 8 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02133505 RMS(Int)=  0.00026311
 Iteration  2 RMS(Cart)=  0.00032091 RMS(Int)=  0.00000680
 New curvilinear step failed, DQL= 8.57D-07 SP=-6.73D-02.
 ITry= 9 IFail=1 DXMaxC= 1.03D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02029314 RMS(Int)=  0.00023448
 Iteration  2 RMS(Cart)=  0.00028686 RMS(Int)=  0.00000598
 New curvilinear step failed, DQL= 6.84D-07 SP=-6.62D-02.
 ITry=10 IFail=1 DXMaxC= 9.69D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00602162 RMS(Int)=  0.00614296 XScale=  5.00025955
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00602118 RMS(Int)=  0.00460885 XScale=  2.49996200
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00601966 RMS(Int)=  0.00307825 XScale=  1.66643461
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00601660 RMS(Int)=  0.00155735 XScale=  1.24969843
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00601122 RMS(Int)=  0.00020090 XScale=  0.99967462
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00024435 RMS(Int)=  0.00001597 XScale=  0.99950330
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000254 RMS(Int)=  0.00001576 XScale=  0.99960225
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000225 RMS(Int)=  0.00000227 XScale=  5.06840754
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67619  -0.00016   0.00000   0.00000  -0.00001  -7.67620
    Y1        6.25070   0.00009   0.00000   0.00000   0.00001   6.25071
    Z1        3.45364  -0.00003   0.00000   0.00000   0.00000   3.45363
    X8        7.77061   0.00008   0.00000   0.00000  -0.00001   7.77060
    Y8        4.32172  -0.00003   0.00000   0.00000  -0.00002   4.32171
    Z8        4.84352   0.00011   0.00000   0.00000   0.00000   4.84353
   X34       -5.43851   0.00002   0.00000   0.00000   0.00002  -5.43849
   Y34       -6.71217   0.00003   0.00000   0.00000   0.00001  -6.71216
   Z34        4.72043   0.00004   0.00000   0.00000   0.00000   4.72043
    R1        2.93063   0.00001   0.00035  -0.00008   0.00027   2.93089
    R2        2.07153  -0.00007  -0.00002  -0.00014  -0.00016   2.07137
    R3        2.06848   0.00008  -0.00003   0.00015   0.00012   2.06860
    R4        2.07578   0.00000   0.00003  -0.00001   0.00001   2.07579
    R5        2.84254  -0.00010  -0.00003  -0.00003  -0.00007   2.84247
    R6        2.06987   0.00000  -0.00008   0.00005  -0.00003   2.06984
    R7        2.07747   0.00001   0.00006  -0.00004   0.00002   2.07749
    R8        2.61883  -0.00006   0.00013  -0.00013  -0.00002   2.61881
    R9        2.65122   0.00012  -0.00030   0.00012  -0.00017   2.65105
   R10        2.66322   0.00001   0.00003   0.00005   0.00007   2.66330
   R11        2.03682   0.00001  -0.00001  -0.00005  -0.00007   2.03675
   R12        2.57461  -0.00002   0.00015   0.00005   0.00020   2.57481
   R13        1.91687   0.00003  -0.00001  -0.00001  -0.00003   1.91684
   R14        2.55228   0.00005  -0.00021  -0.00013  -0.00035   2.55193
   R15        2.03813   0.00002   0.00003  -0.00001   0.00002   2.03815
   R16        3.83620   0.00000   0.00114  -0.00044   0.00068   3.83688
   R17        2.91654  -0.00003  -0.00025  -0.00012  -0.00036   2.91618
   R18        2.07316   0.00003   0.00033  -0.00027   0.00006   2.07322
   R19        2.07275   0.00008   0.00027  -0.00022   0.00006   2.07281
   R20        2.06792   0.00006  -0.00004   0.00007   0.00003   2.06794
   R21        2.84502  -0.00008  -0.00029  -0.00012  -0.00040   2.84462
   R22        2.07770   0.00015   0.00020  -0.00012   0.00008   2.07777
   R23        2.07773   0.00009   0.00034  -0.00010   0.00024   2.07796
   R24        2.61768  -0.00010  -0.00036  -0.00005  -0.00039   2.61729
   R25        2.65401   0.00014   0.00059  -0.00002   0.00056   2.65458
   R26        2.66711   0.00005   0.00020  -0.00013   0.00008   2.66719
   R27        2.03569   0.00008   0.00016  -0.00007   0.00009   2.03578
   R28        2.57622   0.00000  -0.00001   0.00000  -0.00002   2.57621
   R29        1.91791   0.00003   0.00001  -0.00004  -0.00003   1.91788
   R30        2.54900   0.00010   0.00007  -0.00011  -0.00004   2.54896
   R31        2.03764   0.00006   0.00015  -0.00008   0.00007   2.03771
   R32        3.83179   0.00005   0.00092  -0.00024   0.00070   3.83249
   R33        1.84598   0.00005   0.00014   0.00002   0.00016   1.84614
   R34        1.84505   0.00007   0.00005  -0.00005  -0.00001   1.84504
   R35        3.91267  -0.00005  -0.00223  -0.00095  -0.00319   3.90948
   R36        2.07317   0.00004   0.00002   0.00001   0.00002   2.07319
   R37        2.07442   0.00001   0.00003  -0.00003   0.00000   2.07443
   R38        2.07012   0.00002  -0.00003  -0.00005  -0.00008   2.07005
   R39        2.91360  -0.00001  -0.00015  -0.00002  -0.00017   2.91343
   R40        2.07743   0.00000   0.00008  -0.00018  -0.00011   2.07732
   R41        2.07579   0.00005   0.00004   0.00016   0.00021   2.07600
   R42        2.95240   0.00001  -0.00019  -0.00028  -0.00045   2.95196
   R43        2.07532   0.00001   0.00035   0.00006   0.00041   2.07573
   R44        2.06902   0.00004  -0.00003   0.00004   0.00001   2.06902
   R45        2.86269   0.00006   0.00029   0.00031   0.00060   2.86329
   R46        2.44122  -0.00003   0.00010   0.00003   0.00014   2.44135
   R47        2.54110   0.00002  -0.00019  -0.00010  -0.00029   2.54082
   R48        3.74118   0.00002  -0.00101  -0.00031  -0.00130   3.73988
   R49        1.91818  -0.00001  -0.00003   0.00000  -0.00003   1.91814
   R50        1.91657  -0.00001   0.00001  -0.00002  -0.00001   1.91655
    A1        1.94666   0.00000   0.00021   0.00000   0.00021   1.94686
    A2        1.91490  -0.00004   0.00015  -0.00012   0.00003   1.91493
    A3        1.95758   0.00006  -0.00062   0.00021  -0.00040   1.95718
    A4        1.88422   0.00001   0.00006   0.00000   0.00006   1.88428
    A5        1.89152  -0.00003   0.00018   0.00005   0.00023   1.89176
    A6        1.86577  -0.00002   0.00003  -0.00016  -0.00013   1.86564
    A7        1.98146  -0.00001  -0.00032   0.00017  -0.00017   1.98129
    A8        1.91452   0.00001   0.00047  -0.00029   0.00018   1.91470
    A9        1.90858   0.00003  -0.00034   0.00025  -0.00008   1.90850
   A10        1.88855  -0.00003   0.00003  -0.00020  -0.00017   1.88837
   A11        1.91129   0.00000   0.00023   0.00006   0.00029   1.91158
   A12        1.85515   0.00000  -0.00004   0.00000  -0.00005   1.85510
   A13        2.30933  -0.00001  -0.00012  -0.00020  -0.00032   2.30900
   A14        2.14668  -0.00002   0.00010   0.00026   0.00036   2.14704
   A15        1.82718   0.00003   0.00002  -0.00006  -0.00003   1.82715
   A16        1.91329   0.00000  -0.00003   0.00001  -0.00002   1.91327
   A17        2.23510   0.00001  -0.00011   0.00000  -0.00011   2.23499
   A18        2.13478  -0.00001   0.00014  -0.00001   0.00013   2.13491
   A19        1.91349  -0.00005  -0.00001   0.00005   0.00004   1.91352
   A20        2.18039   0.00006   0.00000   0.00010   0.00011   2.18049
   A21        2.18927  -0.00001   0.00002  -0.00016  -0.00014   2.18913
   A22        1.91051   0.00002   0.00006  -0.00010  -0.00004   1.91047
   A23        2.16767  -0.00002  -0.00015   0.00008  -0.00007   2.16760
   A24        2.20500   0.00000   0.00009   0.00002   0.00011   2.20512
   A25        1.86030   0.00000  -0.00003   0.00010   0.00007   1.86037
   A26        2.22431  -0.00022  -0.00249  -0.00199  -0.00451   2.21980
   A27        2.19848   0.00023   0.00253   0.00189   0.00444   2.20292
   A28        1.94574  -0.00003  -0.00007  -0.00012  -0.00019   1.94555
   A29        1.94613   0.00001  -0.00004   0.00002  -0.00003   1.94610
   A30        1.91667  -0.00006  -0.00011  -0.00002  -0.00013   1.91654
   A31        1.89916   0.00002  -0.00015   0.00012  -0.00002   1.89914
   A32        1.87705   0.00005  -0.00018   0.00007  -0.00010   1.87695
   A33        1.87650   0.00000   0.00057  -0.00007   0.00049   1.87699
   A34        1.97410  -0.00010  -0.00011  -0.00019  -0.00027   1.97383
   A35        1.90832   0.00003   0.00010   0.00014   0.00024   1.90856
   A36        1.90928   0.00003   0.00002  -0.00002  -0.00003   1.90926
   A37        1.90592   0.00003   0.00032   0.00004   0.00035   1.90627
   A38        1.90583   0.00002  -0.00049   0.00001  -0.00050   1.90533
   A39        1.85671  -0.00001   0.00018   0.00004   0.00023   1.85694
   A40        2.30786  -0.00009   0.00075  -0.00004   0.00074   2.30860
   A41        2.14905   0.00004  -0.00080   0.00002  -0.00082   2.14823
   A42        1.82627   0.00004   0.00005   0.00003   0.00007   1.82634
   A43        1.91342  -0.00004  -0.00003   0.00002  -0.00002   1.91340
   A44        2.23591   0.00000  -0.00008   0.00005  -0.00003   2.23588
   A45        2.13375   0.00004   0.00011  -0.00006   0.00005   2.13380
   A46        1.91371   0.00000  -0.00007  -0.00010  -0.00016   1.91355
   A47        2.18296   0.00002   0.00010   0.00003   0.00012   2.18308
   A48        2.18651  -0.00002  -0.00002   0.00007   0.00004   2.18655
   A49        1.91064  -0.00008  -0.00009   0.00006  -0.00002   1.91062
   A50        2.16781   0.00004   0.00007   0.00002   0.00009   2.16790
   A51        2.20473   0.00004   0.00002  -0.00008  -0.00007   2.20467
   A52        1.86073   0.00007   0.00015  -0.00001   0.00013   1.86086
   A53        2.16579  -0.00002  -0.00076  -0.00034  -0.00108   2.16471
   A54        2.25639  -0.00005   0.00049   0.00035   0.00081   2.25719
   A55        1.94705  -0.00002   0.00062  -0.00012   0.00049   1.94754
   A56        2.08323   0.00002  -0.00268  -0.00104  -0.00374   2.07950
   A57        2.24166   0.00000   0.00127   0.00077   0.00203   2.24369
   A58        1.88455  -0.00001   0.00004  -0.00004   0.00000   1.88455
   A59        1.87811   0.00001   0.00018   0.00005   0.00023   1.87834
   A60        1.94409  -0.00001   0.00028   0.00000   0.00028   1.94437
   A61        1.88132  -0.00001   0.00005  -0.00019  -0.00014   1.88118
   A62        1.94603   0.00002  -0.00050   0.00028  -0.00022   1.94581
   A63        1.92710  -0.00001  -0.00004  -0.00011  -0.00015   1.92695
   A64        1.91986   0.00000  -0.00018   0.00006  -0.00014   1.91973
   A65        1.90949  -0.00005  -0.00072  -0.00039  -0.00112   1.90838
   A66        1.94251   0.00006   0.00041   0.00013   0.00059   1.94310
   A67        1.86119   0.00002  -0.00033   0.00009  -0.00024   1.86095
   A68        1.91184  -0.00001   0.00037  -0.00003   0.00033   1.91217
   A69        1.91720   0.00000   0.00041   0.00013   0.00053   1.91773
   A70        1.90031  -0.00001   0.00030  -0.00031   0.00001   1.90032
   A71        1.91382   0.00002   0.00032   0.00040   0.00074   1.91456
   A72        1.96775   0.00005   0.00130   0.00093   0.00218   1.96992
   A73        1.87745   0.00000  -0.00048  -0.00026  -0.00075   1.87670
   A74        1.90995  -0.00004  -0.00074  -0.00076  -0.00148   1.90847
   A75        1.89247  -0.00001  -0.00079  -0.00006  -0.00083   1.89163
   A76        2.14017   0.00003  -0.00027  -0.00027  -0.00049   2.13969
   A77        2.06314   0.00000   0.00037   0.00023   0.00057   2.06370
   A78        2.07959  -0.00003  -0.00005   0.00007  -0.00002   2.07957
   A79        2.11026  -0.00001   0.00025  -0.00002   0.00023   2.11049
   A80        2.11750   0.00000  -0.00010  -0.00008  -0.00017   2.11733
   A81        2.05541   0.00001  -0.00015   0.00009  -0.00006   2.05536
   A82        1.92727   0.00002  -0.00132  -0.00031  -0.00167   1.92559
   A83        1.91036   0.00000   0.00243   0.00242   0.00490   1.91526
   A84        2.05777   0.00004  -0.00355  -0.00184  -0.00543   2.05234
   A85        1.90006   0.00001   0.00107  -0.00073   0.00032   1.90039
   A86        2.03346  -0.00006   0.00149   0.00013   0.00167   2.03513
   A87        1.59909  -0.00001   0.00109   0.00095   0.00203   1.60111
   A88        2.80748   0.00001   0.00101  -0.00163  -0.00051   2.80697
   A89        3.52981  -0.00011  -0.00191   0.00115  -0.00079   3.52903
    D1       -1.01261   0.00001  -0.00108   0.00083  -0.00026  -1.01286
    D2        1.10245  -0.00002  -0.00093   0.00047  -0.00046   1.10198
    D3        3.13055  -0.00001  -0.00090   0.00044  -0.00046   3.13009
    D4       -3.09953   0.00002  -0.00139   0.00090  -0.00049  -3.10002
    D5       -0.98448  -0.00002  -0.00124   0.00055  -0.00069  -0.98517
    D6        1.04363   0.00000  -0.00121   0.00052  -0.00069   1.04294
    D7        1.11287   0.00003  -0.00114   0.00105  -0.00009   1.11278
    D8       -3.05526  -0.00001  -0.00099   0.00069  -0.00030  -3.05555
    D9       -1.02715   0.00001  -0.00096   0.00067  -0.00029  -1.02745
   D10        2.24171  -0.00003   0.00363  -0.00142   0.00220   2.24391
   D11       -0.89739  -0.00005   0.00275  -0.00182   0.00093  -0.89646
   D12        0.11216  -0.00001   0.00323  -0.00102   0.00220   0.11436
   D13       -3.02694  -0.00004   0.00234  -0.00142   0.00093  -3.02601
   D14       -1.90294   0.00001   0.00314  -0.00094   0.00219  -1.90075
   D15        1.24115  -0.00002   0.00226  -0.00133   0.00093   1.24207
   D16       -3.13707  -0.00002  -0.00095  -0.00009  -0.00103  -3.13809
   D17        0.01012   0.00000  -0.00017  -0.00011  -0.00028   0.00984
   D18        0.00236   0.00000  -0.00019   0.00025   0.00007   0.00243
   D19       -3.13364   0.00002   0.00060   0.00023   0.00082  -3.13282
   D20        3.13757   0.00001   0.00084   0.00013   0.00096   3.13853
   D21        0.00506   0.00001   0.00017   0.00052   0.00069   0.00574
   D22       -0.00212  -0.00001   0.00016  -0.00017  -0.00001  -0.00213
   D23       -3.13463   0.00000  -0.00050   0.00022  -0.00028  -3.13491
   D24       -0.00178   0.00001   0.00015  -0.00025  -0.00011  -0.00189
   D25       -3.12895   0.00002  -0.00039   0.00014  -0.00027  -3.12922
   D26        3.13460  -0.00001  -0.00059  -0.00022  -0.00081   3.13380
   D27        0.00743   0.00000  -0.00112   0.00017  -0.00096   0.00647
   D28        0.00109   0.00001  -0.00008   0.00002  -0.00006   0.00103
   D29       -3.14097   0.00000  -0.00012   0.00063   0.00052  -3.14045
   D30        3.13354   0.00001   0.00059  -0.00037   0.00022   3.13376
   D31       -0.00852  -0.00001   0.00056   0.00024   0.00080  -0.00772
   D32        0.00041  -0.00002  -0.00004   0.00014   0.00010   0.00051
   D33        3.12786  -0.00003   0.00043  -0.00029   0.00016   3.12802
   D34       -3.14070   0.00000   0.00000  -0.00049  -0.00049  -3.14120
   D35       -0.01326  -0.00001   0.00047  -0.00092  -0.00044  -0.01369
   D36       -2.55572   0.00003   0.00559   0.00195   0.00753  -2.54819
   D37        1.63599   0.00000   0.00355   0.00151   0.00507   1.64105
   D38       -0.15764  -0.00001   0.00240  -0.00027   0.00216  -0.15547
   D39        0.60295   0.00004   0.00499   0.00244   0.00740   0.61035
   D40       -1.48853   0.00001   0.00295   0.00200   0.00494  -1.48359
   D41        3.00103   0.00000   0.00179   0.00021   0.00204   3.00307
   D42       -1.06375   0.00000  -0.00090   0.00076  -0.00013  -1.06388
   D43        3.09157   0.00001  -0.00130   0.00074  -0.00057   3.09100
   D44        1.06470  -0.00002  -0.00159   0.00062  -0.00097   1.06373
   D45        1.06279   0.00002  -0.00117   0.00085  -0.00031   1.06247
   D46       -1.06508   0.00002  -0.00157   0.00083  -0.00075  -1.06583
   D47       -3.09195   0.00000  -0.00186   0.00071  -0.00115  -3.09310
   D48        3.14089  -0.00001  -0.00056   0.00076   0.00020   3.14109
   D49        1.01302   0.00000  -0.00097   0.00073  -0.00024   1.01278
   D50       -1.01385  -0.00002  -0.00126   0.00062  -0.00064  -1.01449
   D51       -0.04887  -0.00002   0.00930   0.00200   0.01129  -0.03758
   D52        3.08936   0.00001   0.00651   0.00220   0.00870   3.09805
   D53        2.08034  -0.00003   0.00959   0.00208   0.01167   2.09201
   D54       -1.06462   0.00001   0.00680   0.00228   0.00907  -1.05555
   D55       -2.17925  -0.00001   0.00971   0.00216   0.01187  -2.16739
   D56        0.95898   0.00002   0.00692   0.00236   0.00927   0.96825
   D57        3.13795   0.00004  -0.00204   0.00007  -0.00199   3.13595
   D58       -0.01924   0.00004  -0.00214   0.00062  -0.00152  -0.02076
   D59       -0.00074   0.00001   0.00038  -0.00010   0.00026  -0.00047
   D60        3.12526   0.00001   0.00027   0.00045   0.00073   3.12599
   D61       -3.13951  -0.00003   0.00197  -0.00010   0.00188  -3.13763
   D62        0.00046  -0.00003   0.00211  -0.00041   0.00171   0.00217
   D63       -0.00049   0.00000  -0.00017   0.00005  -0.00010  -0.00059
   D64        3.13948  -0.00001  -0.00002  -0.00025  -0.00028   3.13921
   D65        0.00170  -0.00002  -0.00046   0.00012  -0.00033   0.00137
   D66        3.12005   0.00004  -0.00557  -0.00013  -0.00567   3.11438
   D67       -3.12538  -0.00001  -0.00036  -0.00040  -0.00076  -3.12615
   D68       -0.00704   0.00004  -0.00547  -0.00064  -0.00610  -0.01314
   D69        0.00160  -0.00001  -0.00012   0.00002  -0.00010   0.00149
   D70       -3.14102  -0.00001   0.00067  -0.00052   0.00014  -3.14088
   D71       -3.13838   0.00000  -0.00026   0.00033   0.00007  -3.13830
   D72        0.00220  -0.00001   0.00053  -0.00021   0.00032   0.00251
   D73       -0.00199   0.00001   0.00034  -0.00008   0.00026  -0.00173
   D74       -3.11871  -0.00004   0.00584   0.00019   0.00602  -3.11270
   D75        3.14065   0.00002  -0.00046   0.00047   0.00001   3.14066
   D76        0.02392  -0.00004   0.00503   0.00074   0.00577   0.02969
   D77        0.51514  -0.00004   0.00706   0.00082   0.00784   0.52298
   D78        2.61281  -0.00002   0.00992   0.00315   0.01305   2.62586
   D79       -1.89430  -0.00005   0.01253   0.00393   0.01644  -1.87786
   D80       -2.65523   0.00003   0.00072   0.00051   0.00120  -2.65403
   D81       -0.55756   0.00005   0.00358   0.00284   0.00642  -0.55115
   D82        1.21851   0.00001   0.00619   0.00362   0.00981   1.22832
   D83       -2.05482   0.00000   0.00179  -0.00175   0.00004  -2.05478
   D84        2.12027  -0.00003   0.00127  -0.00240  -0.00110   2.11917
   D85        0.04707   0.00004  -0.00102  -0.00276  -0.00381   0.04327
   D86        0.91169  -0.00003  -0.00435  -0.00479  -0.00914   0.90255
   D87       -1.19640  -0.00007  -0.00487  -0.00544  -0.01029  -1.20669
   D88        3.01359   0.00000  -0.00716  -0.00581  -0.01299   3.00059
   D89        3.10645  -0.00001  -0.00021   0.00044   0.00023   3.10668
   D90        1.06747   0.00000   0.00072   0.00052   0.00125   1.06871
   D91       -1.05450   0.00001   0.00041   0.00053   0.00095  -1.05355
   D92       -1.07015  -0.00001  -0.00031   0.00058   0.00027  -1.06988
   D93       -3.10914   0.00000   0.00062   0.00067   0.00129  -3.10785
   D94        1.05208   0.00001   0.00032   0.00067   0.00099   1.05308
   D95        1.02080  -0.00001  -0.00060   0.00046  -0.00015   1.02065
   D96       -1.01818   0.00000   0.00033   0.00054   0.00087  -1.01731
   D97       -3.14015   0.00001   0.00002   0.00055   0.00057  -3.13957
   D98        1.05315  -0.00002   0.00719   0.00032   0.00752   1.06067
   D99       -0.99666  -0.00002   0.00741   0.00058   0.00800  -0.98866
   D100      -3.10698  -0.00005   0.00732  -0.00025   0.00708  -3.09990
   D101      -3.10313   0.00000   0.00749   0.00046   0.00797  -3.09516
   D102       1.13025   0.00000   0.00770   0.00073   0.00844   1.13869
   D103      -0.98008  -0.00002   0.00762  -0.00010   0.00753  -0.97255
   D104      -1.06432   0.00001   0.00755   0.00063   0.00818  -1.05614
   D105      -3.11413   0.00002   0.00776   0.00090   0.00866  -3.10547
   D106       1.05873  -0.00001   0.00768   0.00006   0.00774   1.06648
   D107       1.90442   0.00007   0.02610   0.02113   0.04725   1.95167
   D108      -1.21125   0.00005   0.02432   0.01988   0.04422  -1.16702
   D109      -2.26118   0.00006   0.02683   0.02082   0.04767  -2.21351
   D110       0.90634   0.00004   0.02505   0.01957   0.04464   0.95098
   D111      -0.21804   0.00002   0.02540   0.02006   0.04548  -0.17256
   D112       2.94948   0.00000   0.02362   0.01880   0.04245   2.99193
   D113      -0.73733  -0.00001   0.00778   0.00380   0.01161  -0.72573
   D114       1.46335   0.00002   0.00407   0.00105   0.00517   1.46853
   D115      -2.78758  -0.00003   0.00643   0.00111   0.00758  -2.78000
   D116       2.50134   0.00004   0.01083   0.00637   0.01720   2.51854
   D117      -1.58116   0.00007   0.00712   0.00362   0.01077  -1.57039
   D118       0.45109   0.00002   0.00948   0.00369   0.01317   0.46427
   D119       3.12085   0.00002   0.00367   0.00164   0.00531   3.12616
   D120      -0.01487   0.00003   0.00255   0.00240   0.00496  -0.00992
   D121       0.00426   0.00000   0.00196   0.00043   0.00239   0.00666
   D122      -3.13146   0.00001   0.00084   0.00120   0.00204  -3.12942
         Item               Value     Threshold  Converged?
 Maximum Force            0.000225     0.000450     YES
 RMS     Force            0.000041     0.000300     YES
 Maximum Displacement     0.162072     0.001800     NO 
 RMS     Displacement     0.030066     0.001200     NO 
 Predicted change in Energy=-6.418736D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062069    3.307735    1.827585
      2          6           0       -4.108732    2.445363    0.539322
      3          6           0       -2.748523    2.064018    0.022666
      4          6           0       -2.194785    0.844988   -0.334860
      5          7           0       -1.724483    2.997638   -0.195852
      6          6           0       -0.613744    2.358894   -0.659266
      7          7           0       -0.863843    1.035468   -0.757462
      8          6           0        4.112024    2.286948    2.563083
      9          6           0        4.906964    1.567875    1.452952
     10          6           0        4.024264    0.908176    0.427485
     11          6           0        2.648310    0.794948    0.317136
     12          7           0        4.527208    0.239228   -0.700723
     13          6           0        3.492979   -0.247841   -1.443448
     14          7           0        2.324135    0.074019   -0.852166
     15          1           0       -3.529044    2.794681    2.636379
     16          1           0       -5.080753    3.513042    2.171681
     17          1           0       -3.580517    4.280254    1.657487
     18          1           0       -4.672085    1.525740    0.730723
     19          1           0       -4.659884    2.987604   -0.242213
     20          1           0       -2.660976   -0.126647   -0.319211
     21          1           0       -1.801330    3.994603   -0.025376
     22          1           0        0.312630    2.854186   -0.903743
     23          1           0        3.482422    3.086236    2.152755
     24          1           0        3.477072    1.587413    3.120431
     25          1           0        4.803420    2.745272    3.276821
     26          1           0        5.563006    0.811019    1.906496
     27          1           0        5.566947    2.289720    0.950453
     28          1           0        1.894552    1.164572    0.992246
     29          1           0        5.511095    0.136652   -0.927569
     30          1           0        3.613440   -0.802182   -2.360477
     31          8           0        0.353557   -0.498432   -3.478577
     32          1           0        0.064424   -1.331675   -3.898706
     33          1           0        0.437308    0.222775   -4.131351
     34          6           0       -2.877926   -3.551922    2.497946
     35          1           0       -2.292510   -4.193837    3.167893
     36          1           0       -2.789145   -2.518075    2.856149
     37          1           0       -3.928526   -3.848441    2.588848
     38          6           0       -2.406180   -3.685610    1.036271
     39          1           0       -3.030249   -3.061127    0.381327
     40          1           0       -2.542169   -4.723715    0.703553
     41          6           0       -0.908125   -3.270468    0.882428
     42          1           0       -0.290254   -3.932063    1.504585
     43          1           0       -0.768958   -2.248244    1.249100
     44          6           0       -0.423906   -3.333684   -0.551914
     45          8           0       -0.115310   -2.277866   -1.229443
     46          7           0       -0.339961   -4.538628   -1.142555
     47          1           0       -0.033411   -4.626961   -2.106156
     48          1           0       -0.584202   -5.387829   -0.644759
     49         30           0        0.430256   -0.384498   -1.414334
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550962   0.000000
     3  C    2.555380   1.504170   0.000000
     4  C    3.772007   2.643594   1.385815   0.000000
     5  N    3.107212   2.555413   1.402873   2.207806   0.000000
     6  C    4.356107   3.695813   2.260367   2.212881   1.362529
     7  N    4.698331   3.768124   2.284410   1.409355   2.214998
     8  C    8.270354   8.467676   7.319188   7.088946   6.494738
     9  C    9.143906   9.104257   7.803740   7.358918   6.981323
    10  C    8.550260   8.277746   6.882622   6.265918   6.148373
    11  C    7.322891   6.959228   5.551851   4.887041   4.923039
    12  N    9.464870   8.999123   7.535875   6.759141   6.851814
    13  C    8.967749   8.304863   6.815462   5.896941   6.269892
    14  N    7.643401   6.995806   5.518812   4.613311   5.036825
    15  H    1.096124   2.203567   2.823929   3.796025   3.364396
    16  H    1.094655   2.179302   3.486723   4.661552   4.139493
    17  H    1.098462   2.212720   2.876901   4.206037   2.919732
    18  H    2.179618   1.095312   2.119240   2.781349   3.422482
    19  H    2.178056   1.099359   2.139270   3.267430   2.935784
    20  H    4.285648   3.073812   2.218909   1.077801   3.263954
    21  H    3.002697   2.836041   2.150962   3.189147   1.014350
    22  H    5.177243   4.668835   3.294428   3.263071   2.161369
    23  H    7.554743   7.787138   6.663849   6.591062   5.712763
    24  H    7.840255   8.058699   6.970031   6.682828   6.327926
    25  H    9.000752   9.327931   8.251392   8.101246   7.398423
    26  H    9.943937   9.903675   8.613961   8.075157   7.893584
    27  H    9.722328   9.685661   8.370112   7.998986   7.414858
    28  H    6.385317   6.155078   4.827756   4.311151   4.227188
    29  H   10.454287  10.001150   8.534575   7.761033   7.815001
    30  H    9.661507   8.864950   7.373537   6.368028   6.900555
    31  O    7.882894   6.687412   5.333643   4.264011   5.226571
    32  H    8.446448   7.167799   5.900895   4.747936   5.971120
    33  H    8.079003   6.886332   5.549374   4.661375   5.278386
    34  C    6.993317   6.427949   6.138610   5.274873   7.175215
    35  H    7.823129   7.367974   7.018629   6.137474   7.959570
    36  H    6.051309   5.634245   5.387564   4.673969   6.393066
    37  H    7.197792   6.621556   6.552470   5.795015   7.712403
    38  C    7.230147   6.382357   5.848318   4.738250   6.829981
    39  H    6.612013   5.613334   5.145397   4.058159   6.224692
    40  H    8.250923   7.340080   6.824918   5.675335   7.816446
    41  C    7.356184   6.559904   5.708152   4.480431   6.412354
    42  H    8.169797   7.495604   6.647718   5.461777   7.277998
    43  H    6.484453   5.804122   4.900859   3.756327   5.524508
    44  C    7.937675   6.940182   5.905012   4.543613   6.473323
    45  O    7.491413   6.433105   5.230061   3.857034   5.611478
    46  N    9.178302   8.112243   7.124173   5.751180   7.720651
    47  H    9.729533   8.580476   7.528142   6.144205   8.040118
    48  H    9.686118   8.670828   7.788437   6.445000   8.474539
    49  Zn   6.657598   5.694497   4.262022   3.093177   4.191234
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350425   0.000000
     8  C    5.720279   6.111585   0.000000
     9  C    5.963673   6.202548   1.543174   0.000000
    10  C    4.979632   5.031291   2.543520   1.505306   0.000000
    11  C    3.747037   3.680737   3.068029   2.643675   1.385008
    12  N    5.560944   5.449830   3.875302   2.558874   1.404741
    13  C    4.926985   4.593404   4.781282   3.699366   2.262526
    14  N    3.726795   3.331149   4.444944   3.770436   2.285555
    15  H    4.421556   4.660073   7.658268   8.606496   8.092624
    16  H    5.412992   5.700928   9.282437  10.200722   9.629583
    17  H    4.226193   4.872467   7.998034   8.912697   8.409311
    18  H    4.369936   4.117980   9.005417   9.606329   8.723521
    19  H    4.115879   4.299563   9.236177   9.819053   8.954716
    20  H    3.238010   2.184550   7.746392   7.955230   6.805942
    21  H    2.118424   3.189249   6.677122   7.285305   6.608227
    22  H    1.078542   2.170995   5.174556   5.321326   4.397198
    23  H    5.021461   5.618277   1.097100   2.196466   2.830918
    24  H    5.622817   5.846900   1.096882   2.196693   2.830679
    25  H    6.707290   7.163570   1.094309   2.173357   3.478609
    26  H    6.865224   6.960707   2.171364   1.099511   2.136502
    27  H    6.387248   6.770908   2.171954   1.099611   2.135892
    28  H    3.231941   3.269081   2.940142   3.074009   2.218190
    29  H    6.521043   6.440237   4.331955   2.842580   2.154551
    30  H    5.545774   5.098302   5.833760   4.672539   3.296488
    31  O    4.128983   3.352519   7.641078   7.023042   5.541656
    32  H    4.957236   4.041344   8.439918   7.778036   6.277993
    33  H    4.209880   3.706291   7.910739   7.278157   5.841148
    34  C    7.073348   5.974810   9.108021   9.375972   8.474639
    35  H    7.771981   6.692916   9.131507   9.379274   8.569831
    36  H    6.393382   5.421497   8.414289   8.825760   8.003758
    37  H    7.750421   6.666531  10.114054  10.425575   9.515448
    38  C    6.528683   5.280612   8.971599   9.014145   7.926166
    39  H    6.024861   4.772027   9.185533   9.250697   8.094667
    40  H    7.465886   6.174102   9.843045   9.779330   8.655198
    41  C    5.844074   4.607850   7.675374   7.586193   6.480470
    42  H    6.660558   5.488371   7.692630   7.567236   6.572908
    43  H    4.989155   3.849423   6.791060   6.842544   5.797673
    44  C    5.696754   4.396053   7.865708   7.514183   6.224051
    45  O    4.698200   3.429468   7.286366   6.870823   5.480177
    46  N    6.919851   5.611889   8.952118   8.459094   7.153961
    47  H    7.157685   5.879770   9.316038   8.686228   7.315860
    48  H    7.746793   6.430369   9.552329   9.106872   7.875744
    49  Zn   3.030885   2.030388   6.042507   5.663392   4.240306
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207967   0.000000
    13  C    2.213714   1.363270   0.000000
    14  N    1.411416   2.214444   1.348853   0.000000
    15  H    6.894745   9.086791   8.672412   7.337005   0.000000
    16  H    8.400344  10.549003  10.036049   8.706486   1.771945
    17  H    7.262381   9.360890   8.952865   7.671746   1.779833
    18  H    7.368398   9.398464   8.633706   7.318478   2.558960
    19  H    7.650510   9.600337   8.853262   7.591939   3.098759
    20  H    5.426121   7.207593   6.256977   5.017533   4.245375
    21  H    5.491302   7.389813   6.931015   5.751002   3.392601
    22  H    3.344608   4.964060   4.475318   3.431929   5.224410
    23  H    3.052088   4.164057   4.903963   4.409607   7.034170
    24  H    3.028748   4.185882   4.919085   4.404674   7.125830
    25  H    4.148253   4.709290   5.740811   5.507357   8.357186
    26  H    3.319907   2.863114   4.077784   4.317832   9.334506
    27  H    3.339743   2.830541   4.058488   4.321412   9.264685
    28  H    1.077287   3.263937   3.237666   2.185338   5.897102
    29  H    3.190327   1.014897   2.118197   3.188468  10.074272
    30  H    3.263727   2.162010   1.078308   2.169110   9.429797
    31  O    4.620190   5.067541   3.749736   3.333003   7.956875
    32  H    5.382594   5.710628   4.354077   4.045204   8.523330
    33  H    5.000494   5.338235   4.096759   3.786198   8.255230
    34  C    7.361419   8.912929   8.187794   7.171620   6.381417
    35  H    7.578027   9.007042   8.384941   7.462498   7.116945
    36  H    6.854824   8.589707   7.943902   6.827604   5.368530
    37  H    8.365196   9.951369   9.181638   8.143834   6.655292
    38  C    6.792675   8.154347   7.264114   6.330631   6.768703
    39  H    6.864361   8.317351   7.334636   6.326141   6.294802
    40  H    7.585910   8.750936   7.814479   7.008525   7.825344
    41  C    5.430966   6.660869   5.823718   4.964062   6.836051
    42  H    5.691206   6.743218   6.047912   5.332728   7.551145
    43  H    4.669828   6.167552   5.423609   4.401755   5.913857
    44  C    5.219134   6.107485   5.065496   4.387974   7.573899
    45  O    4.412673   5.307380   4.145667   3.409485   7.233870
    46  N    6.285499   6.834651   5.761322   5.334627   8.844660
    47  H    6.516216   6.815738   5.661388   5.406452   9.475856
    48  H    7.042805   7.602198   6.609145   6.191383   9.294698
    49  Zn   3.051040   4.205151   3.065909   2.028065   6.495499
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761737   0.000000
    18  H    2.488522   3.104475   0.000000
    19  H    2.506013   2.538668   1.756075   0.000000
    20  H    5.030627   4.916673   2.806653   3.701368   0.000000
    21  H    3.976628   2.465589   3.861114   3.038485   4.220193
    22  H    6.243469   4.873414   5.411435   5.018099   4.250809
    23  H    8.573825   7.180256   8.423378   8.487800   7.360338
    24  H    8.822955   7.694229   8.492541   8.915041   7.241876
    25  H    9.975353   8.675760   9.887116  10.099329   8.769069
    26  H   10.984573   9.782720  10.327166  10.670612   8.571282
    27  H   10.787095   9.388196  10.269845  10.319766   8.668887
    28  H    7.453942   6.334540   6.581759   6.914330   4.913247
    29  H   11.540910  10.320338  10.410411  10.585200   8.198913
    30  H   10.712171   9.681333   9.144652   9.343309   6.632602
    31  O    8.806195   8.043130   6.860944   6.910940   4.382605
    32  H    9.316316   8.697737   7.213248   7.371920   4.657540
    33  H    9.000171   8.131218   7.172404   6.982195   4.924822
    34  C    7.407605   7.908413   5.667868   7.310899   4.440264
    35  H    8.256072   8.703477   6.657006   8.294961   5.370074
    36  H    6.488015   6.948405   4.941187   6.588779   3.977218
    37  H    7.462780   8.189275   5.734747   7.435140   4.890321
    38  C    7.762931   8.075888   5.690857   7.158596   3.816867
    39  H    7.115450   7.471764   4.884368   6.295368   3.039455
    40  H    8.743225   9.113705   6.602497   8.052555   4.710965
    41  C    8.067776   8.047099   6.098690   7.382682   3.794738
    42  H    8.878259   8.848240   7.041797   8.368199   4.840221
    43  H    7.255008   7.119897   5.453995   6.691594   3.246614
    44  C    8.716757   8.533329   6.580743   7.615649   3.917105
    45  O    8.352118   7.959332   6.250909   7.025166   3.454950
    46  N    9.914064   9.803781   7.684596   8.724478   5.052779
    47  H   10.489767  10.299780   8.211023   9.102755   5.509092
    48  H   10.362278  10.380273   8.148629   9.323149   5.665598
    49  Zn   7.643398   6.876212   5.855267   6.217272   3.289604
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557520   0.000000
    23  H    5.786832   4.409491   0.000000
    24  H    6.599408   5.273745   1.784067   0.000000
    25  H    7.489196   6.136462   1.767715   1.767567   0.000000
    26  H    8.252320   6.295905   3.092908   2.535261   2.489195
    27  H    7.625640   5.600403   2.534800   3.093480   2.490480
    28  H    4.764889   2.991997   2.749710   2.685579   4.022363
    29  H    8.316809   5.865970   4.722707   4.756918   4.998260
    30  H    7.601420   5.136774   5.958710   5.980729   6.766063
    31  O    6.062632   4.227469   7.372350   7.593024   8.715406
    32  H    6.844923   5.152945   8.235341   8.332799   9.516710
    33  H    6.008097   4.166212   7.547325   7.980648   8.961414
    34  C    8.029710   7.923973   9.199909   8.196722   9.963150
    35  H    8.802771   8.546321   9.347716   8.167813   9.925488
    36  H    7.189849   7.253894   8.440119   7.496022   9.248071
    37  H    8.536537   8.666649  10.158842   9.201846  10.963449
    38  C    7.776800   7.343331   9.043234   8.170750   9.917391
    39  H    7.173491   6.914995   9.129234   8.453215  10.171751
    40  H    8.780048   8.255777   9.969514   9.050022  10.787268
    41  C    7.375851   6.495539   7.829324   6.916474   8.633886
    42  H    8.213170   7.226111   7.994356   6.875195   8.583305
    43  H    6.454705   5.642637   6.880952   6.020209   7.752306
    44  C    7.475180   6.241474   7.986864   7.274678   8.884697
    45  O    6.605778   5.160152   7.290852   6.838640   8.350583
    46  N    8.729245   7.425403   9.143754   8.382790   9.951907
    47  H    9.043592   7.585058   9.486454   8.846420  10.330595
    48  H    9.481301   8.294708   9.806798   8.906436  10.514399
    49  Zn   5.107417   3.280794   5.838308   5.808237   7.136313
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760849   0.000000
    28  H    3.797158   3.841119   0.000000
    29  H    2.913657   2.857585   4.221575   0.000000
    30  H    4.960876   4.933387   4.250112   2.556507   0.000000
    31  O    7.606053   7.387120   5.012834   5.788883   3.459661
    32  H    8.278039   8.179647   5.788094   6.375725   3.904104
    33  H    7.941940   7.510672   5.409417   6.001246   3.778141
    34  C    9.520210  10.384383   6.876700   9.783425   8.561727
    35  H    9.399406  10.427110   7.139852   9.819480   8.771912
    36  H    9.041191   9.827047   6.242839   9.500425   8.435080
    37  H   10.595535  11.424770   7.847782  10.832941   9.521385
    38  C    9.191567   9.964071   6.482477   9.008308   7.489185
    39  H    9.547968  10.142349   6.517931   9.213770   7.533852
    40  H    9.888085  10.724132   7.378331   9.546664   7.915695
    41  C    7.718989   8.535039   5.247537   7.489389   6.087152
    42  H    7.544469   8.562970   5.568802   7.491693   6.322474
    43  H    7.062934   7.799103   4.336770   7.061493   5.858802
    44  C    7.685406   8.352850   5.290934   6.885389   5.097015
    45  O    7.184609   7.609392   4.563532   6.130046   4.166589
    46  N    8.529975   9.268150   6.486673   7.492618   5.574383
    47  H    8.774560   9.409961   6.845363   7.404230   5.290854
    48  H    9.095207   9.966248   7.194301   8.231192   6.449190
    49  Zn   6.229149   6.255339   3.214873   5.130640   3.346985
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976934   0.000000
    33  H    0.976354   1.615389   0.000000
    34  C    7.448833   7.382688   8.317854   0.000000
    35  H    8.051910   7.980222   8.957530   1.097086   0.000000
    36  H    7.354202   7.428221   8.169909   1.097740   1.775390
    37  H    8.146929   8.022850   8.988681   1.095421   1.769503
    38  C    6.177226   5.999909   7.075679   1.541723   2.194317
    39  H    5.737282   5.557579   6.570557   2.178109   3.097135
    40  H    6.612750   6.283395   7.531358   2.169257   2.532997
    41  C    5.319247   5.250144   6.257069   2.563051   2.827098
    42  H    6.085739   6.006943   7.039588   2.797735   2.616132
    43  H    5.164573   5.294765   6.042373   2.776137   3.128627
    44  C    4.148308   3.930334   5.118834   3.920649   4.250707
    45  O    2.905999   2.837702   3.870357   4.811309   5.267609
    46  N    4.718173   4.247876   5.675210   4.546218   4.744606
    47  H    4.367842   3.752562   5.276641   5.517674   5.753844
    48  H    5.728536   5.240350   6.684212   4.302129   4.345141
    49  Zn   2.068807   2.683856   2.784064   6.023502   6.551437
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771867   0.000000
    38  C    2.195850   2.180492   0.000000
    39  H    2.545149   2.509963   1.099270   0.000000
    40  H    3.091847   2.498485   1.098570   1.762456   0.000000
    41  C    2.828411   3.516923   1.562108   2.190511   2.194088
    42  H    3.173412   3.797320   2.181101   3.086715   2.517834
    43  H    2.595490   3.786611   2.189022   2.554847   3.093519
    44  C    4.227820   4.734102   2.564293   2.781770   2.827618
    45  O    4.888676   5.620202   3.516147   3.421249   3.950734
    46  N    5.105954   5.222789   3.121568   3.426787   2.879599
    47  H    6.055241   6.149884   4.048583   4.197671   3.767983
    48  H    5.035238   4.900044   3.007161   3.528390   2.468325
    49  Zn   5.757926   6.857357   4.994815   4.729041   5.670058
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.098431   0.000000
    43  H    1.094878   1.769089   0.000000
    44  C    1.515190   2.145952   2.130937   0.000000
    45  O    2.464510   3.200294   2.563456   1.291909   0.000000
    46  N    2.455930   2.716200   3.339148   1.344543   2.273558
    47  H    3.396591   3.685960   4.178166   2.059301   2.508701
    48  H    2.630673   2.612535   3.671217   2.062481   3.198997
    49  Zn   3.923672   4.650208   3.464902   3.189209   1.979057
                   46         47         48         49
    46  N    0.000000
    47  H    1.015038   0.000000
    48  H    1.014197   1.737231   0.000000
    49  Zn   4.233662   4.323436   5.162818   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.459836   -4.559723    0.882457
      2          6           0        3.607972   -3.484847   -0.225776
      3          6           0        2.335420   -2.734106   -0.507788
      4          6           0        2.046446   -1.380389   -0.574321
      5          7           0        1.114613   -3.371928   -0.773996
      6          6           0        0.146213   -2.437126   -0.985739
      7          7           0        0.680256   -1.202102   -0.871007
      8          6           0       -4.201229   -2.036691    2.710339
      9          6           0       -4.890541   -0.960450    1.845503
     10          6           0       -3.956990   -0.305636    0.862829
     11          6           0       -2.602257   -0.460118    0.619762
     12          7           0       -4.375126    0.665751   -0.061761
     13          6           0       -3.313143    1.067071   -0.816505
     14          7           0       -2.207862    0.397936   -0.429185
     15          1           0        3.114761   -4.120595    1.825632
     16          1           0        4.427910   -5.036485    1.066307
     17          1           0        2.760860   -5.356908    0.595148
     18          1           0        4.376037   -2.759533    0.063539
     19          1           0        3.966022   -3.961151   -1.149639
     20          1           0        2.719340   -0.549831   -0.436335
     21          1           0        0.976907   -4.376643   -0.796154
     22          1           0       -0.882838   -2.670290   -1.209211
     23          1           0       -3.798491   -2.849949    2.093863
     24          1           0       -3.387185   -1.610469    3.309352
     25          1           0       -4.925653   -2.475692    3.403159
     26          1           0       -5.325460   -0.191024    2.499532
     27          1           0       -5.730042   -1.413868    1.298883
     28          1           0       -1.905140   -1.105834    1.127329
     29          1           0       -5.324201    1.013384   -0.153541
     30          1           0       -3.370432    1.807052   -1.598742
     31          8           0       -0.350381    1.065534   -3.114886
     32          1           0        0.088391    1.887839   -3.407622
     33          1           0       -0.640451    0.523543   -3.873419
     34          6           0        3.901204    2.118634    2.910072
     35          1           0        3.524385    2.719893    3.746787
     36          1           0        3.607563    1.075197    3.083411
     37          1           0        4.995322    2.166608    2.933547
     38          6           0        3.369214    2.638085    1.559492
     39          1           0        3.788583    2.042493    0.736210
     40          1           0        3.711496    3.670697    1.406480
     41          6           0        1.809114    2.581886    1.503734
     42          1           0        1.401798    3.218314    2.300982
     43          1           0        1.469728    1.558315    1.693148
     44          6           0        1.251075    3.030955    0.168545
     45          8           0        0.665419    2.220150   -0.649152
     46          7           0        1.398909    4.320700   -0.181452
     47          1           0        1.052562    4.662416   -1.072281
     48          1           0        1.862759    4.983131    0.430614
     49         30           0       -0.304146    0.557538   -1.109950
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2014048      0.1610472      0.1199752
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1918.6769759679 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47358.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001208   -0.001253    0.000408 Ang=   0.20 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09107956     A.U. after   10 cycles
            NFock= 10  Conv=0.52D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47358.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000043102    0.000111806    0.000045852
      3        6          -0.000134100   -0.000233068    0.000020277
      4        6          -0.000045447    0.000070509    0.000108088
      5        7           0.000086345    0.000138847   -0.000108563
      6        6          -0.000080338    0.000081445    0.000075134
      7        7           0.000066490   -0.000119207   -0.000102372
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000066671   -0.000022937    0.000058339
     10        6           0.000166855    0.000181315   -0.000297935
     11        6          -0.000050636    0.000021275    0.000055377
     12        7          -0.000128034    0.000013076    0.000042489
     13        6           0.000060071   -0.000030528   -0.000101041
     14        7          -0.000009589   -0.000374906    0.000235197
     15        1           0.000006308    0.000014885   -0.000020539
     16        1          -0.000040020    0.000000218   -0.000005656
     17        1          -0.000012278    0.000009250    0.000068715
     18        1           0.000000339   -0.000025633   -0.000005977
     19        1           0.000027867   -0.000000838   -0.000017369
     20        1           0.000000706   -0.000028819   -0.000034464
     21        1           0.000033150    0.000047208    0.000008292
     22        1           0.000012866   -0.000000121   -0.000002229
     23        1          -0.000010411   -0.000000396   -0.000023330
     24        1           0.000005039   -0.000024434    0.000064960
     25        1           0.000029713   -0.000024943    0.000054073
     26        1           0.000055892   -0.000074549    0.000046182
     27        1           0.000044520    0.000005650    0.000005882
     28        1          -0.000037239    0.000025464    0.000022140
     29        1           0.000030999    0.000012118   -0.000028732
     30        1           0.000007571   -0.000016096   -0.000035506
     31        8          -0.000087696   -0.000187891    0.000085844
     32        1           0.000032320    0.000046632   -0.000149551
     33        1          -0.000001438    0.000034722   -0.000053225
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000032641   -0.000028915    0.000022106
     36        1          -0.000028026    0.000016518    0.000035459
     37        1          -0.000020544    0.000007068    0.000014799
     38        6           0.000077297    0.000088957    0.000036953
     39        1           0.000031623    0.000007157    0.000023631
     40        1          -0.000034764   -0.000084841    0.000016960
     41        6          -0.000259122   -0.000064096   -0.000038643
     42        1           0.000060165    0.000030552   -0.000015699
     43        1          -0.000006194    0.000048298    0.000000098
     44        6           0.000045864    0.000105735   -0.000090498
     45        8           0.000102488   -0.000221744    0.000015468
     46        7           0.000045017   -0.000111246    0.000022385
     47        1           0.000010029    0.000043624   -0.000010075
     48        1          -0.000050376    0.000035594   -0.000015188
     49       30           0.000011011    0.000498651    0.000149144
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000498651 RMS     0.000090164

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000248787 RMS     0.000048778
 Search for a local minimum.
 Step number  38 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36   37   38
 DE= -8.97D-06 DEPred=-6.42D-06 R= 1.40D+00
 TightC=F SS=  1.41D+00  RLast= 1.26D-01 DXNew= 2.1213D+00 3.7866D-01
 Trust test= 1.40D+00 RLast= 1.26D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00036   0.00079   0.00151   0.00220   0.00233
     Eigenvalues ---    0.00239   0.00269   0.00287   0.00598   0.00644
     Eigenvalues ---    0.00719   0.01167   0.01522   0.01619   0.01739
     Eigenvalues ---    0.01905   0.01938   0.02073   0.02079   0.02236
     Eigenvalues ---    0.02295   0.02359   0.02428   0.02525   0.03154
     Eigenvalues ---    0.03440   0.03642   0.03701   0.03732   0.04011
     Eigenvalues ---    0.04063   0.04162   0.04465   0.04777   0.04852
     Eigenvalues ---    0.05046   0.05190   0.05310   0.05349   0.05364
     Eigenvalues ---    0.05380   0.05441   0.05491   0.05519   0.05618
     Eigenvalues ---    0.05718   0.06655   0.08086   0.09279   0.09552
     Eigenvalues ---    0.09610   0.10840   0.11900   0.12279   0.12411
     Eigenvalues ---    0.12745   0.12997   0.13170   0.13690   0.14751
     Eigenvalues ---    0.15778   0.15801   0.15959   0.15993   0.15997
     Eigenvalues ---    0.15998   0.16001   0.16002   0.16005   0.16010
     Eigenvalues ---    0.16013   0.16034   0.16048   0.16054   0.16081
     Eigenvalues ---    0.16120   0.16166   0.16386   0.16576   0.17675
     Eigenvalues ---    0.20610   0.21994   0.22258   0.22751   0.22909
     Eigenvalues ---    0.23263   0.23494   0.24010   0.24447   0.25388
     Eigenvalues ---    0.25633   0.26089   0.27397   0.27805   0.28056
     Eigenvalues ---    0.28848   0.30627   0.31914   0.32433   0.33212
     Eigenvalues ---    0.33549   0.33734   0.33871   0.33878   0.33934
     Eigenvalues ---    0.33951   0.33975   0.33992   0.34075   0.34116
     Eigenvalues ---    0.34169   0.34178   0.34198   0.34221   0.34257
     Eigenvalues ---    0.34833   0.36166   0.36323   0.36414   0.36458
     Eigenvalues ---    0.39850   0.40268   0.42638   0.43224   0.44864
     Eigenvalues ---    0.44968   0.45141   0.45190   0.45332   0.46774
     Eigenvalues ---    0.50598   0.51089   0.51521   0.51815   0.53459
     Eigenvalues ---    0.53986   0.56515   0.700831000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    38   37   36   35   34
 RFO step:  Lambda=-1.43269915D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.51849   -0.76884   -0.38758    0.90950   -0.27157
 Iteration  1 RMS(Cart)=  0.01486934 RMS(Int)=  0.00006587
 Iteration  2 RMS(Cart)=  0.00010297 RMS(Int)=  0.00000849
 Iteration  3 RMS(Cart)=  0.00000010 RMS(Int)=  0.00000849
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67620  -0.00006  -0.00001   0.00000   0.00000  -7.67620
    Y1        6.25071   0.00010   0.00001   0.00000   0.00000   6.25071
    Z1        3.45363   0.00008   0.00000   0.00000   0.00000   3.45363
    X8        7.77060   0.00009   0.00000   0.00000   0.00000   7.77060
    Y8        4.32171  -0.00010  -0.00001   0.00000   0.00000   4.32171
    Z8        4.84353   0.00006   0.00000   0.00000   0.00000   4.84353
   X34       -5.43849  -0.00001   0.00001   0.00000   0.00000  -5.43849
   Y34       -6.71216   0.00003   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00004   0.00000   0.00000   0.00000   4.72043
    R1        2.93089  -0.00007   0.00010   0.00005   0.00015   2.93105
    R2        2.07137  -0.00002  -0.00010   0.00001  -0.00008   2.07129
    R3        2.06860   0.00004   0.00011   0.00000   0.00010   2.06870
    R4        2.07579  -0.00001  -0.00002  -0.00003  -0.00005   2.07574
    R5        2.84247  -0.00008  -0.00014  -0.00006  -0.00018   2.84229
    R6        2.06984   0.00002   0.00001   0.00001   0.00001   2.06985
    R7        2.07749   0.00000   0.00000  -0.00003  -0.00004   2.07745
    R8        2.61881  -0.00007  -0.00007  -0.00005  -0.00011   2.61870
    R9        2.65105   0.00018   0.00014   0.00002   0.00017   2.65121
   R10        2.66330   0.00002   0.00007   0.00005   0.00013   2.66343
   R11        2.03675   0.00003   0.00000  -0.00002  -0.00001   2.03673
   R12        2.57481  -0.00003   0.00008   0.00001   0.00010   2.57491
   R13        1.91684   0.00005   0.00004   0.00000   0.00004   1.91689
   R14        2.55193   0.00009  -0.00003  -0.00013  -0.00016   2.55177
   R15        2.03815   0.00001   0.00002  -0.00001   0.00002   2.03817
   R16        3.83688  -0.00005  -0.00003   0.00005   0.00004   3.83692
   R17        2.91618   0.00009  -0.00001  -0.00004  -0.00006   2.91611
   R18        2.07322   0.00001   0.00006  -0.00002   0.00005   2.07326
   R19        2.07281   0.00005   0.00009   0.00002   0.00012   2.07293
   R20        2.06794   0.00004   0.00010  -0.00006   0.00003   2.06797
   R21        2.84462   0.00007  -0.00007  -0.00001  -0.00007   2.84454
   R22        2.07777   0.00010   0.00018  -0.00004   0.00014   2.07791
   R23        2.07796   0.00003   0.00015   0.00000   0.00015   2.07811
   R24        2.61729   0.00006  -0.00005  -0.00007  -0.00010   2.61718
   R25        2.65458   0.00000   0.00022   0.00002   0.00023   2.65481
   R26        2.66719   0.00001   0.00008  -0.00006   0.00002   2.66721
   R27        2.03578   0.00005   0.00012  -0.00005   0.00007   2.03585
   R28        2.57621   0.00001  -0.00001   0.00005   0.00003   2.57623
   R29        1.91788   0.00004   0.00002  -0.00001   0.00001   1.91789
   R30        2.54896   0.00008   0.00005  -0.00005   0.00000   2.54896
   R31        2.03771   0.00004   0.00009  -0.00003   0.00006   2.03777
   R32        3.83249  -0.00003   0.00043  -0.00003   0.00040   3.83289
   R33        1.84614   0.00001   0.00008   0.00004   0.00012   1.84626
   R34        1.84504   0.00006   0.00007  -0.00001   0.00006   1.84511
   R35        3.90948   0.00012  -0.00087  -0.00032  -0.00119   3.90829
   R36        2.07319   0.00005   0.00005   0.00002   0.00007   2.07326
   R37        2.07443   0.00002   0.00001   0.00001   0.00002   2.07445
   R38        2.07005   0.00002   0.00002  -0.00003  -0.00001   2.07003
   R39        2.91343   0.00003  -0.00003  -0.00004  -0.00007   2.91336
   R40        2.07732  -0.00003  -0.00004  -0.00008  -0.00013   2.07719
   R41        2.07600   0.00008   0.00011   0.00015   0.00026   2.07625
   R42        2.95196  -0.00004   0.00001  -0.00046  -0.00045   2.95151
   R43        2.07573   0.00001   0.00004   0.00023   0.00027   2.07600
   R44        2.06902   0.00004   0.00006   0.00002   0.00009   2.06911
   R45        2.86329   0.00010   0.00016   0.00030   0.00046   2.86376
   R46        2.44135  -0.00005   0.00003   0.00001   0.00005   2.44140
   R47        2.54082   0.00003  -0.00004  -0.00010  -0.00014   2.54068
   R48        3.73988   0.00014  -0.00039   0.00017  -0.00021   3.73967
   R49        1.91814   0.00001  -0.00001   0.00000  -0.00001   1.91814
   R50        1.91655  -0.00003  -0.00002  -0.00002  -0.00004   1.91651
    A1        1.94686  -0.00002  -0.00001  -0.00014  -0.00015   1.94671
    A2        1.91493  -0.00004  -0.00013   0.00007  -0.00005   1.91488
    A3        1.95718   0.00011   0.00009   0.00001   0.00010   1.95728
    A4        1.88428   0.00002   0.00005   0.00004   0.00009   1.88438
    A5        1.89176  -0.00004  -0.00001  -0.00013  -0.00015   1.89161
    A6        1.86564  -0.00003   0.00001   0.00016   0.00018   1.86581
    A7        1.98129   0.00005  -0.00005   0.00007   0.00006   1.98135
    A8        1.91470  -0.00004  -0.00013  -0.00009  -0.00022   1.91448
    A9        1.90850   0.00004   0.00022   0.00001   0.00022   1.90872
   A10        1.88837  -0.00002  -0.00027   0.00006  -0.00023   1.88815
   A11        1.91158  -0.00004   0.00019  -0.00003   0.00015   1.91173
   A12        1.85510   0.00001   0.00003  -0.00002   0.00002   1.85512
   A13        2.30900  -0.00003  -0.00014  -0.00010  -0.00025   2.30875
   A14        2.14704   0.00000   0.00014   0.00014   0.00028   2.14732
   A15        1.82715   0.00003   0.00000  -0.00003  -0.00003   1.82711
   A16        1.91327   0.00002   0.00004   0.00003   0.00007   1.91334
   A17        2.23499   0.00002  -0.00004   0.00000  -0.00004   2.23495
   A18        2.13491  -0.00003   0.00000  -0.00003  -0.00004   2.13488
   A19        1.91352  -0.00006  -0.00006  -0.00001  -0.00007   1.91346
   A20        2.18049   0.00006   0.00018   0.00010   0.00028   2.18078
   A21        2.18913   0.00000  -0.00012  -0.00009  -0.00021   2.18892
   A22        1.91047   0.00003   0.00003   0.00004   0.00008   1.91054
   A23        2.16760  -0.00001  -0.00004  -0.00002  -0.00007   2.16753
   A24        2.20512  -0.00002   0.00001  -0.00002  -0.00001   2.20511
   A25        1.86037  -0.00001  -0.00002  -0.00002  -0.00004   1.86033
   A26        2.21980  -0.00008  -0.00208  -0.00179  -0.00387   2.21593
   A27        2.20292   0.00009   0.00209   0.00181   0.00390   2.20682
   A28        1.94555  -0.00002  -0.00011   0.00001  -0.00010   1.94546
   A29        1.94610   0.00002   0.00000   0.00005   0.00005   1.94615
   A30        1.91654  -0.00001  -0.00017   0.00007  -0.00009   1.91645
   A31        1.89914   0.00001   0.00008   0.00003   0.00009   1.89923
   A32        1.87695   0.00003   0.00014  -0.00004   0.00010   1.87704
   A33        1.87699  -0.00004   0.00008  -0.00012  -0.00005   1.87694
   A34        1.97383  -0.00003  -0.00020   0.00012  -0.00006   1.97377
   A35        1.90856   0.00002   0.00011   0.00002   0.00012   1.90868
   A36        1.90926  -0.00001  -0.00004  -0.00002  -0.00007   1.90919
   A37        1.90627   0.00000   0.00017  -0.00010   0.00007   1.90634
   A38        1.90533   0.00003  -0.00009   0.00001  -0.00008   1.90526
   A39        1.85694  -0.00001   0.00006  -0.00005   0.00001   1.85696
   A40        2.30860  -0.00016   0.00007  -0.00001   0.00009   2.30869
   A41        2.14823   0.00016  -0.00010   0.00004  -0.00009   2.14815
   A42        1.82634   0.00000   0.00003  -0.00003   0.00001   1.82635
   A43        1.91340  -0.00002  -0.00008   0.00007  -0.00002   1.91338
   A44        2.23588   0.00002   0.00001   0.00002   0.00004   2.23592
   A45        2.13380   0.00001   0.00007  -0.00008  -0.00001   2.13379
   A46        1.91355   0.00004   0.00001  -0.00003  -0.00002   1.91353
   A47        2.18308  -0.00001   0.00005   0.00000   0.00005   2.18314
   A48        2.18655  -0.00003  -0.00006   0.00003  -0.00003   2.18652
   A49        1.91062  -0.00005  -0.00009   0.00002  -0.00006   1.91055
   A50        2.16790   0.00002   0.00004   0.00003   0.00006   2.16796
   A51        2.20467   0.00003   0.00005  -0.00004   0.00001   2.20467
   A52        1.86086   0.00003   0.00013  -0.00003   0.00010   1.86096
   A53        2.16471   0.00001  -0.00020  -0.00036  -0.00051   2.16420
   A54        2.25719  -0.00004   0.00008   0.00038   0.00043   2.25762
   A55        1.94754  -0.00011  -0.00003  -0.00001  -0.00005   1.94749
   A56        2.07950   0.00019  -0.00060  -0.00060  -0.00120   2.07829
   A57        2.24369  -0.00007   0.00021   0.00051   0.00071   2.24439
   A58        1.88455  -0.00001  -0.00001   0.00004   0.00003   1.88458
   A59        1.87834   0.00000   0.00006   0.00004   0.00010   1.87844
   A60        1.94437  -0.00002   0.00000   0.00005   0.00005   1.94441
   A61        1.88118  -0.00004  -0.00008  -0.00015  -0.00023   1.88095
   A62        1.94581   0.00005   0.00009  -0.00003   0.00005   1.94586
   A63        1.92695   0.00001  -0.00006   0.00005   0.00000   1.92694
   A64        1.91973   0.00002   0.00003  -0.00006  -0.00003   1.91969
   A65        1.90838  -0.00006  -0.00044  -0.00053  -0.00097   1.90740
   A66        1.94310   0.00002   0.00019   0.00006   0.00025   1.94335
   A67        1.86095   0.00001   0.00018  -0.00005   0.00013   1.86108
   A68        1.91217  -0.00002   0.00004   0.00000   0.00004   1.91221
   A69        1.91773   0.00003   0.00000   0.00058   0.00059   1.91831
   A70        1.90032  -0.00004  -0.00009   0.00004  -0.00005   1.90026
   A71        1.91456  -0.00005   0.00025   0.00009   0.00035   1.91491
   A72        1.96992   0.00025   0.00041   0.00182   0.00223   1.97215
   A73        1.87670   0.00002  -0.00020  -0.00052  -0.00072   1.87598
   A74        1.90847  -0.00012  -0.00032  -0.00105  -0.00138   1.90709
   A75        1.89163  -0.00007  -0.00008  -0.00049  -0.00057   1.89106
   A76        2.13969   0.00007  -0.00018   0.00001  -0.00015   2.13954
   A77        2.06370  -0.00002   0.00017   0.00007   0.00023   2.06394
   A78        2.07957  -0.00005   0.00002  -0.00004  -0.00003   2.07954
   A79        2.11049  -0.00005   0.00006  -0.00007  -0.00001   2.11048
   A80        2.11733   0.00001  -0.00006  -0.00007  -0.00013   2.11720
   A81        2.05536   0.00004   0.00000   0.00013   0.00014   2.05549
   A82        1.92559   0.00006  -0.00016   0.00015   0.00002   1.92562
   A83        1.91526  -0.00001   0.00082   0.00081   0.00161   1.91687
   A84        2.05234   0.00002  -0.00041  -0.00132  -0.00173   2.05061
   A85        1.90039   0.00000  -0.00012   0.00109   0.00096   1.90134
   A86        2.03513  -0.00005  -0.00074  -0.00008  -0.00084   2.03429
   A87        1.60111  -0.00004   0.00099  -0.00032   0.00068   1.60179
   A88        2.80697   0.00007  -0.00138   0.00278   0.00139   2.80836
   A89        3.52903   0.00001  -0.00156   0.00045  -0.00113   3.52789
    D1       -1.01286   0.00001   0.00017  -0.00054  -0.00036  -1.01323
    D2        1.10198  -0.00002  -0.00031  -0.00048  -0.00078   1.10121
    D3        3.13009  -0.00001  -0.00021  -0.00055  -0.00076   3.12933
    D4       -3.10002   0.00002   0.00020  -0.00055  -0.00035  -3.10037
    D5       -0.98517   0.00000  -0.00028  -0.00049  -0.00076  -0.98593
    D6        1.04294   0.00001  -0.00018  -0.00056  -0.00075   1.04219
    D7        1.11278   0.00002   0.00021  -0.00080  -0.00060   1.11219
    D8       -3.05555  -0.00001  -0.00027  -0.00074  -0.00101  -3.05656
    D9       -1.02745   0.00000  -0.00017  -0.00082  -0.00099  -1.02844
   D10        2.24391  -0.00007  -0.00561  -0.00581  -0.01141   2.23249
   D11       -0.89646  -0.00007  -0.00589  -0.00554  -0.01142  -0.90788
   D12        0.11436  -0.00003  -0.00522  -0.00579  -0.01100   0.10336
   D13       -3.02601  -0.00004  -0.00549  -0.00552  -0.01101  -3.03702
   D14       -1.90075  -0.00001  -0.00521  -0.00578  -0.01098  -1.91172
   D15        1.24207  -0.00002  -0.00549  -0.00550  -0.01099   1.23109
   D16       -3.13809   0.00000  -0.00017   0.00001  -0.00018  -3.13827
   D17        0.00984   0.00001   0.00031   0.00057   0.00088   0.01072
   D18        0.00243   0.00000   0.00007  -0.00023  -0.00017   0.00226
   D19       -3.13282   0.00001   0.00055   0.00033   0.00089  -3.13193
   D20        3.13853   0.00000   0.00009   0.00014   0.00024   3.13877
   D21        0.00574   0.00001   0.00000  -0.00029  -0.00028   0.00546
   D22       -0.00213  -0.00001  -0.00012   0.00035   0.00024  -0.00189
   D23       -3.13491   0.00000  -0.00021  -0.00008  -0.00029  -3.13520
   D24       -0.00189   0.00000   0.00001   0.00003   0.00005  -0.00184
   D25       -3.12922  -0.00001   0.00077   0.00008   0.00087  -3.12835
   D26        3.13380  -0.00001  -0.00044  -0.00049  -0.00094   3.13286
   D27        0.00647  -0.00002   0.00032  -0.00044  -0.00012   0.00635
   D28        0.00103   0.00001   0.00013  -0.00035  -0.00022   0.00081
   D29       -3.14045   0.00001   0.00011  -0.00012  -0.00002  -3.14047
   D30        3.13376   0.00000   0.00023   0.00008   0.00032   3.13407
   D31       -0.00772   0.00000   0.00021   0.00031   0.00052  -0.00720
   D32        0.00051   0.00000  -0.00008   0.00020   0.00011   0.00062
   D33        3.12802   0.00000  -0.00087   0.00010  -0.00079   3.12722
   D34       -3.14120   0.00000  -0.00007  -0.00004  -0.00010  -3.14130
   D35       -0.01369   0.00000  -0.00086  -0.00013  -0.00100  -0.01469
   D36       -2.54819   0.00000   0.00210   0.00296   0.00506  -2.54313
   D37        1.64105  -0.00004   0.00183   0.00101   0.00283   1.64388
   D38       -0.15547   0.00000   0.00033   0.00154   0.00185  -0.15362
   D39        0.61035  -0.00001   0.00303   0.00305   0.00608   0.61643
   D40       -1.48359  -0.00005   0.00276   0.00110   0.00386  -1.47973
   D41        3.00307  -0.00001   0.00125   0.00163   0.00288   3.00594
   D42       -1.06388   0.00000  -0.00003   0.00062   0.00059  -1.06329
   D43        3.09100   0.00000  -0.00020   0.00064   0.00045   3.09145
   D44        1.06373   0.00001  -0.00031   0.00071   0.00041   1.06413
   D45        1.06247   0.00002  -0.00001   0.00070   0.00068   1.06315
   D46       -1.06583   0.00002  -0.00018   0.00072   0.00053  -1.06530
   D47       -3.09310   0.00002  -0.00029   0.00079   0.00049  -3.09262
   D48        3.14109  -0.00002  -0.00002   0.00062   0.00059  -3.14151
   D49        1.01278  -0.00002  -0.00019   0.00064   0.00045   1.01323
   D50       -1.01449  -0.00001  -0.00031   0.00071   0.00040  -1.01409
   D51       -0.03758  -0.00005  -0.00223   0.00515   0.00292  -0.03466
   D52        3.09805   0.00000  -0.00168   0.00544   0.00376   3.10182
   D53        2.09201  -0.00004  -0.00210   0.00519   0.00309   2.09510
   D54       -1.05555   0.00000  -0.00155   0.00548   0.00393  -1.05161
   D55       -2.16739  -0.00004  -0.00198   0.00508   0.00310  -2.16429
   D56        0.96825   0.00001  -0.00143   0.00537   0.00395   0.97219
   D57        3.13595   0.00003   0.00063   0.00012   0.00075   3.13671
   D58       -0.02076   0.00005   0.00030   0.00074   0.00103  -0.01973
   D59       -0.00047  -0.00001   0.00015  -0.00013   0.00002  -0.00046
   D60        3.12599   0.00001  -0.00018   0.00048   0.00030   3.12629
   D61       -3.13763  -0.00003  -0.00038  -0.00025  -0.00062  -3.13825
   D62        0.00217  -0.00004  -0.00051  -0.00043  -0.00094   0.00123
   D63       -0.00059   0.00001   0.00005  -0.00002   0.00002  -0.00057
   D64        3.13921  -0.00001  -0.00009  -0.00021  -0.00029   3.13891
   D65        0.00137   0.00001  -0.00029   0.00024  -0.00006   0.00132
   D66        3.11438   0.00009   0.00066  -0.00008   0.00056   3.11494
   D67       -3.12615  -0.00001   0.00001  -0.00033  -0.00032  -3.12646
   D68       -0.01314   0.00007   0.00096  -0.00066   0.00030  -0.01284
   D69        0.00149   0.00000  -0.00024   0.00018  -0.00006   0.00143
   D70       -3.14088  -0.00003  -0.00023  -0.00030  -0.00053  -3.14141
   D71       -3.13830   0.00001  -0.00010   0.00036   0.00026  -3.13804
   D72        0.00251  -0.00002  -0.00010  -0.00011  -0.00021   0.00230
   D73       -0.00173   0.00000   0.00032  -0.00025   0.00007  -0.00166
   D74       -3.11270  -0.00009  -0.00068   0.00011  -0.00057  -3.11327
   D75        3.14066   0.00002   0.00032   0.00024   0.00056   3.14121
   D76        0.02969  -0.00006  -0.00068   0.00060  -0.00008   0.02961
   D77        0.52298  -0.00007  -0.00205  -0.00008  -0.00212   0.52086
   D78        2.62586  -0.00004  -0.00121   0.00169   0.00049   2.62635
   D79       -1.87786  -0.00011  -0.00042   0.00191   0.00148  -1.87638
   D80       -2.65403   0.00003  -0.00088  -0.00050  -0.00136  -2.65540
   D81       -0.55115   0.00006  -0.00004   0.00128   0.00124  -0.54991
   D82        1.22832  -0.00001   0.00075   0.00150   0.00223   1.23055
   D83       -2.05478   0.00001  -0.00277   0.00109  -0.00168  -2.05646
   D84        2.11917  -0.00006  -0.00301  -0.00027  -0.00330   2.11587
   D85        0.04327   0.00001  -0.00259  -0.00029  -0.00288   0.04039
   D86        0.90255   0.00003  -0.00593   0.00029  -0.00563   0.89691
   D87       -1.20669  -0.00005  -0.00617  -0.00106  -0.00725  -1.21394
   D88        3.00059   0.00003  -0.00575  -0.00109  -0.00683   2.99376
   D89        3.10668   0.00000   0.00044  -0.00050  -0.00005   3.10662
   D90        1.06871   0.00000   0.00046  -0.00010   0.00037   1.06909
   D91       -1.05355   0.00000   0.00064  -0.00051   0.00013  -1.05341
   D92       -1.06988   0.00000   0.00049  -0.00044   0.00005  -1.06983
   D93       -3.10785   0.00001   0.00051  -0.00003   0.00048  -3.10737
   D94        1.05308   0.00000   0.00068  -0.00044   0.00024   1.05332
   D95        1.02065   0.00000   0.00041  -0.00061  -0.00021   1.02044
   D96       -1.01731   0.00001   0.00043  -0.00021   0.00022  -1.01709
   D97       -3.13957   0.00000   0.00060  -0.00062  -0.00002  -3.13959
   D98        1.06067  -0.00003  -0.00131   0.00065  -0.00066   1.06001
   D99       -0.98866  -0.00001  -0.00116   0.00120   0.00004  -0.98862
   D100      -3.09990  -0.00006  -0.00151   0.00055  -0.00097  -3.10087
   D101      -3.09516  -0.00001  -0.00113   0.00061  -0.00052  -3.09568
   D102       1.13869   0.00001  -0.00097   0.00116   0.00019   1.13887
   D103      -0.97255  -0.00004  -0.00133   0.00050  -0.00083  -0.97338
   D104      -1.05614   0.00001  -0.00088   0.00089   0.00000  -1.05613
   D105      -3.10547   0.00003  -0.00073   0.00144   0.00071  -3.10476
   D106       1.06648  -0.00002  -0.00108   0.00078  -0.00031   1.06617
   D107       1.95167   0.00007   0.00713   0.01727   0.02440   1.97607
   D108      -1.16702   0.00004   0.00611   0.01546   0.02158  -1.14545
   D109      -2.21351   0.00009   0.00706   0.01779   0.02485  -2.18867
   D110       0.95098   0.00006   0.00604   0.01598   0.02202   0.97300
   D111      -0.17256   0.00001   0.00659   0.01632   0.02291  -0.14965
   D112       2.99193  -0.00002   0.00558   0.01451   0.02008   3.01201
   D113      -0.72573  -0.00003  -0.00020  -0.00054  -0.00077  -0.72650
   D114       1.46853   0.00005  -0.00168  -0.00107  -0.00274   1.46579
   D115      -2.78000   0.00001  -0.00184   0.00005  -0.00180  -2.78180
   D116       2.51854  -0.00004   0.00204  -0.00124   0.00078   2.51932
   D117      -1.57039   0.00005   0.00056  -0.00177  -0.00118  -1.57157
   D118       0.46427   0.00001   0.00040  -0.00065  -0.00024   0.46402
   D119       3.12616   0.00002   0.00073   0.00245   0.00318   3.12934
   D120      -0.00992   0.00006   0.00141   0.00307   0.00449  -0.00543
   D121       0.00666  -0.00001  -0.00025   0.00070   0.00045   0.00711
   D122      -3.12942   0.00003   0.00043   0.00133   0.00176  -3.12766
         Item               Value     Threshold  Converged?
 Maximum Force            0.000246     0.000450     YES
 RMS     Force            0.000048     0.000300     YES
 Maximum Displacement     0.071836     0.001800     NO 
 RMS     Displacement     0.014874     0.001200     NO 
 Predicted change in Energy=-2.963706D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062069    3.307735    1.827585
      2          6           0       -4.107238    2.457664    0.531022
      3          6           0       -2.746597    2.079689    0.013309
      4          6           0       -2.190176    0.861799   -0.343707
      5          7           0       -1.725067    3.015729   -0.207162
      6          6           0       -0.613328    2.379277   -0.671490
      7          7           0       -0.860169    1.055214   -0.768150
      8          6           0        4.112024    2.286948    2.563083
      9          6           0        4.907297    1.569932    1.451907
     10          6           0        4.024878    0.913564    0.424117
     11          6           0        2.648905    0.804335    0.310693
     12          7           0        4.528452    0.243125   -0.703077
     13          6           0        3.494452   -0.240898   -1.448135
     14          7           0        2.325282    0.084340   -0.859351
     15          1           0       -3.531475    2.786147    2.632450
     16          1           0       -5.081255    3.511195    2.171459
     17          1           0       -3.578599    4.281038    1.667910
     18          1           0       -4.671663    1.536767    0.712946
     19          1           0       -4.656600    3.007575   -0.246377
     20          1           0       -2.654155   -0.110875   -0.327388
     21          1           0       -1.804037    4.012743   -0.037813
     22          1           0        0.311525    2.876678   -0.917483
     23          1           0        3.483040    3.087390    2.153994
     24          1           0        3.476440    1.586477    3.118659
     25          1           0        4.803279    2.743400    3.278181
     26          1           0        5.562482    0.811410    1.904083
     27          1           0        5.568226    2.292584    0.951644
     28          1           0        1.894655    1.176348    0.983996
     29          1           0        5.512529    0.137883   -0.927895
     30          1           0        3.615267   -0.795182   -2.365192
     31          8           0        0.356277   -0.482761   -3.489114
     32          1           0        0.067019   -1.316688   -3.907943
     33          1           0        0.438049    0.237937   -4.142752
     34          6           0       -2.877926   -3.551922    2.497946
     35          1           0       -2.279142   -4.178820    3.170358
     36          1           0       -2.806075   -2.514173    2.848622
     37          1           0       -3.922924   -3.865881    2.594589
     38          6           0       -2.408913   -3.687674    1.035622
     39          1           0       -3.046012   -3.078846    0.378599
     40          1           0       -2.528682   -4.730613    0.711446
     41          6           0       -0.919038   -3.247946    0.873283
     42          1           0       -0.287629   -3.894048    1.498371
     43          1           0       -0.795822   -2.220892    1.232219
     44          6           0       -0.435482   -3.313161   -0.561452
     45          8           0       -0.121360   -2.258602   -1.238450
     46          7           0       -0.355011   -4.518400   -1.151809
     47          1           0       -0.046439   -4.608019   -2.114641
     48          1           0       -0.605053   -5.366376   -0.654850
     49         30           0        0.430744   -0.367459   -1.425496
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551043   0.000000
     3  C    2.555417   1.504073   0.000000
     4  C    3.768434   2.643306   1.385757   0.000000
     5  N    3.112401   2.555600   1.402961   2.207801   0.000000
     6  C    4.359039   3.695888   2.260429   2.212833   1.362584
     7  N    4.697218   3.768046   2.284478   1.409425   2.215034
     8  C    8.270354   8.468452   7.320176   7.085068   6.502077
     9  C    9.143884   9.104831   7.804583   7.355257   6.987925
    10  C    8.549883   8.278103   6.883421   6.262518   6.154631
    11  C    7.321553   6.958988   5.552154   4.883467   4.928496
    12  N    9.465365   9.000129   7.537408   6.756616   6.858554
    13  C    8.967951   8.305721   6.817011   5.894972   6.276067
    14  N    7.642522   6.995936   5.519684   4.610823   5.042194
    15  H    1.096081   2.203498   2.824007   3.789420   3.373309
    16  H    1.094709   2.179374   3.486754   4.658723   4.143347
    17  H    1.098434   2.212841   2.876781   4.203037   2.924463
    18  H    2.179530   1.095319   2.118994   2.780265   3.422916
    19  H    2.178275   1.099340   2.139280   3.270638   2.931806
    20  H    4.279372   3.073388   2.218827   1.077793   3.263941
    21  H    3.012549   2.836649   2.151216   3.189219   1.014373
    22  H    5.181653   4.668962   3.294491   3.263045   2.161388
    23  H    7.555380   7.787356   6.663810   6.586132   5.718791
    24  H    7.839561   8.060211   6.972277   6.680095   6.337154
    25  H    9.000950   9.328765   8.252304   8.097339   7.405477
    26  H    9.943313   9.904491   8.615356   8.072100   7.900934
    27  H    9.723188   9.686009   8.370309   7.994865   7.420101
    28  H    6.382555   6.153834   4.826953   4.306690   4.231379
    29  H   10.455312  10.002487   8.536372   7.758672   7.822036
    30  H    9.662028   8.866011   7.375328   6.366722   6.906468
    31  O    7.883967   6.688091   5.334880   4.264487   5.229019
    32  H    8.445764   7.167605   5.901528   4.748106   5.973038
    33  H    8.082057   6.887016   5.550394   4.661493   5.280537
    34  C    6.993317   6.441671   6.156762   5.294235   7.195883
    35  H    7.812194   7.372310   7.025269   6.145275   7.967193
    36  H    6.042736   5.637682   5.398713   4.686948   6.409852
    37  H    7.215846   6.654285   6.587607   5.829834   7.748351
    38  C    7.231589   6.395633   5.866996   4.759002   6.851844
    39  H    6.627244   5.639361   5.180114   4.096690   6.263534
    40  H    8.259061   7.361775   6.849460   5.701141   7.841903
    41  C    7.332550   6.544903   5.697651   4.470667   6.407080
    42  H    8.137596   7.474586   6.628535   5.443438   7.260860
    43  H    6.448919   5.774604   4.877117   3.732392   5.509765
    44  C    7.918074   6.926595   5.895290   4.533945   6.468648
    45  O    7.477558   6.423506   5.222982   3.849347   5.608387
    46  N    9.157917   8.097938   7.114208   5.741724   7.715731
    47  H    9.712136   8.568168   7.519605   6.136019   8.036031
    48  H    9.661969   8.653739   7.776666   6.434251   8.468443
    49  Zn   6.653943   5.692326   4.260774   3.090399   4.192592
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350340   0.000000
     8  C    5.727123   6.110400   0.000000
     9  C    5.970021   6.201391   1.543141   0.000000
    10  C    4.986144   5.030433   2.543413   1.505268   0.000000
    11  C    3.753304   3.679734   3.067917   2.643642   1.384954
    12  N    5.567948   5.449859   3.875362   2.558886   1.404864
    13  C    4.933797   4.594019   4.781346   3.699389   2.262623
    14  N    3.733290   3.331368   4.444883   3.770371   2.285505
    15  H    4.426866   4.657906   7.660097   8.607307   8.092081
    16  H    5.415346   5.700063   9.282701  10.200855   9.629256
    17  H    4.228750   4.871365   7.995212   8.911071   8.408316
    18  H    4.369962   4.117405   9.007715   9.607478   8.723625
    19  H    4.113822   4.300796   9.235861   9.819323   8.955585
    20  H    3.237938   2.184587   7.738576   7.947740   6.798804
    21  H    2.118383   3.189241   6.689006   7.295793   6.617744
    22  H    1.078551   2.170921   5.187091   5.333171   4.409388
    23  H    5.026431   5.615348   1.097124   2.196386   2.830473
    24  H    5.632048   5.847709   1.096947   2.196746   2.830928
    25  H    6.713577   7.162221   1.094325   2.173275   3.478489
    26  H    6.872584   6.960655   2.171480   1.099585   2.136576
    27  H    6.391689   6.768533   2.171933   1.099688   2.135860
    28  H    3.236920   3.267070   2.940012   3.074063   2.218191
    29  H    6.528071   6.440365   4.332069   2.842627   2.154698
    30  H    5.552192   5.099415   5.833883   4.672617   3.296642
    31  O    4.131634   3.353916   7.642383   7.024174   5.542720
    32  H    4.959602   4.042758   8.439338   7.777458   6.277374
    33  H    4.211935   3.706919   7.916108   7.283446   5.846205
    34  C    7.095974   5.997035   9.108021   9.377488   8.478800
    35  H    7.780962   6.702271   9.111637   9.361951   8.556570
    36  H    6.414451   5.441334   8.425698   8.838938   8.018075
    37  H    7.786059   6.701169  10.120212  10.431999   9.524790
    38  C    6.553339   5.305393   8.975069   9.019016   7.933411
    39  H    6.067269   4.814914   9.208756   9.274602   8.120277
    40  H    7.492104   6.200720   9.837362   9.774402   8.653811
    41  C    5.843409   4.605970   7.668251   7.582410   6.477826
    42  H    6.645975   5.473584   7.661284   7.539529   6.547128
    43  H    4.981864   3.839074   6.795496   6.851582   5.806634
    44  C    5.696279   4.393835   7.861536   7.512889   6.223454
    45  O    4.698234   3.427594   7.282528   6.868994   5.478874
    46  N    6.919204   5.609594   8.948049   8.458073   7.153545
    47  H    7.157259   5.877704   9.312061   8.684863   7.314971
    48  H    7.745675   6.427654   9.548784   9.106964   7.876426
    49  Zn   3.033673   2.030409   6.042057   5.663255   4.240270
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208027   0.000000
    13  C    2.213806   1.363285   0.000000
    14  N    1.411428   2.214406   1.348853   0.000000
    15  H    6.893129   9.085985   8.670515   7.334442   0.000000
    16  H    8.399103  10.549394  10.036056   8.705512   1.772012
    17  H    7.260256   9.362190   8.954647   7.671710   1.779679
    18  H    7.368106   9.397912   8.632253   7.317028   2.558412
    19  H    7.650817   9.602913   8.856435   7.593926   3.098803
    20  H    5.419152   7.201132   6.251268   5.011575   4.233564
    21  H    5.499457   7.399527   6.939485   5.758346   3.408649
    22  H    3.356541   4.976348   4.486859   3.443218   5.232482
    23  H    3.050554   4.164803   4.904382   4.408963   7.037265
    24  H    3.030055   4.185331   4.918865   4.405241   7.126463
    25  H    4.148166   4.709280   5.740830   5.507290   8.359840
    26  H    3.320824   2.861722   4.076943   4.317947   9.334354
    27  H    3.338882   2.831874   4.059311   4.321195   9.266783
    28  H    1.077323   3.264048   3.237777   2.185372   5.895060
    29  H    3.190392   1.014902   2.118197   3.188434  10.073895
    30  H    3.263843   2.162086   1.078342   2.169142   9.427527
    31  O    4.620746   5.069118   3.751298   3.333802   7.954491
    32  H    5.381613   5.710391   4.353765   4.044322   8.518166
    33  H    5.004185   5.344416   4.102663   3.790245   8.255535
    34  C    7.369322   8.916466   8.193999   7.181032   6.373094
    35  H    7.569356   8.994467   8.376878   7.457466   7.097072
    36  H    6.870981   8.603054   7.957797   6.843402   5.354094
    37  H    8.379501   9.959132   9.192475   8.159291   6.663643
    38  C    6.803322   8.160962   7.273172   6.342840   6.761683
    39  H    6.893169   8.341344   7.359930   6.355239   6.301878
    40  H    7.589707   8.748833   7.816614   7.015136   7.822885
    41  C    5.428417   6.659403   5.823248   4.963040   6.806598
    42  H    5.666446   6.719912   6.027565   5.311660   7.512235
    43  H    4.676254   6.177754   5.432414   4.407953   5.874937
    44  C    5.218032   6.108017   5.066497   4.387890   7.549022
    45  O    4.410872   5.307166   4.145985   3.408687   7.215417
    46  N    6.284419   6.835327   5.762221   5.334296   8.818556
    47  H    6.514653   6.815845   5.661615   5.405465   9.452726
    48  H    7.042598   7.604058   6.611033   6.191848   9.264659
    49  Zn   3.050851   4.205462   3.066404   2.028279   6.489325
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761873   0.000000
    18  H    2.488653   3.104475   0.000000
    19  H    2.505972   2.539348   1.756076   0.000000
    20  H    5.025380   4.911691   2.804881   3.706896   0.000000
    21  H    3.984043   2.475994   3.862302   3.031663   4.220282
    22  H    6.247099   4.877453   5.411637   5.014955   4.250758
    23  H    8.574793   7.178289   8.424976   8.486571   7.351960
    24  H    8.822464   7.690183   8.495970   8.915678   7.234669
    25  H    9.975889   8.672554   9.889940  10.098594   8.761298
    26  H   10.984056   9.780259  10.328731  10.671329   8.564065
    27  H   10.788161   9.387833  10.270519  10.319570   8.661414
    28  H    7.451503   6.329561   6.581785   6.912752   4.905950
    29  H   11.541815  10.322430  10.409947  10.588238   8.192510
    30  H   10.712404   9.684299   9.142545   9.347412   6.627713
    31  O    8.806846   8.048102   6.856821   6.915687   4.381497
    32  H    9.315166   8.701449   7.207630   7.376916   4.656087
    33  H    9.002567   8.139038   7.167561   6.986278   4.923455
    34  C    7.406003   7.907918   5.683175   7.329528   4.457958
    35  H    8.245360   8.689944   6.665655   8.304857   5.378013
    36  H    6.476114   6.940156   4.944860   6.594934   3.985719
    37  H    7.479440   8.206680   5.769731   7.473538   4.924205
    38  C    7.762426   8.078882   5.702538   7.177881   3.835548
    39  H    7.126374   7.490919   4.904938   6.326856   3.075845
    40  H    8.750696   9.122884   6.623626   8.082389   4.736760
    41  C    8.043339   8.024357   6.082876   7.372554   3.780669
    42  H    8.847007   8.814265   7.023560   8.352512   4.821435
    43  H    7.218306   7.085815   5.423264   6.665487   3.215268
    44  C    8.696198   8.515933   6.564383   7.607155   3.902811
    45  O    8.337782   7.947725   6.238432   7.020344   3.443518
    46  N    9.892213   9.786340   7.666540   8.715719   5.039048
    47  H   10.470992  10.285873   8.194287   9.096222   5.497159
    48  H   10.336134  10.359044   8.127826   9.311548   5.650339
    49  Zn   7.639646   6.874047   5.850946   6.217897   3.284552
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557355   0.000000
    23  H    5.797713   4.420054   0.000000
    24  H    6.613132   5.288832   1.784198   0.000000
    25  H    7.500911   6.147944   1.767811   1.767603   0.000000
    26  H    8.263479   6.308654   3.092995   2.535251   2.489402
    27  H    7.634673   5.609608   2.534830   3.093560   2.490211
    28  H    4.771744   3.002173   2.746623   2.688315   4.022316
    29  H    8.327000   5.878057   4.724030   4.755911   4.998283
    30  H    7.609316   5.147148   5.959437   5.980318   6.766136
    31  O    6.065311   4.230972   7.373418   7.594724   8.716664
    32  H    6.847013   5.156254   8.234815   8.332206   9.516136
    33  H    6.010544   4.169092   7.552507   7.986142   8.966762
    34  C    8.050308   7.947619   9.201122   8.195510   9.961965
    35  H    8.810209   8.555819   9.329177   8.146658   9.904011
    36  H    7.206678   7.277654   8.450620   7.507212   9.258988
    37  H    8.572744   8.702144  10.168108   9.206164  10.967977
    38  C    7.798369   7.369268   9.048058   8.172704   9.919854
    39  H    7.211556   6.958531   9.154398   8.474405  10.193993
    40  H    8.805269   8.281972   9.967091   9.042222  10.779918
    41  C    7.370952   6.498627   7.820166   6.908950   8.626974
    42  H    8.196139   7.213742   7.961675   6.843224   8.552239
    43  H    6.441093   5.642044   6.880130   6.025524   7.757582
    44  C    7.471011   6.244909   7.980947   7.269994   8.880841
    45  O    6.603234   5.163479   7.285602   6.834705   8.346978
    46  N    8.724738   7.428752   9.138216   8.377734   9.948191
    47  H    9.039906   7.588281   9.481444   8.841374  10.326938
    48  H    9.475556   8.298013   9.801442   8.901692  10.511292
    49  Zn   5.109411   3.285836   5.836543   5.808913   7.135901
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760979   0.000000
    28  H    3.799039   3.839551   0.000000
    29  H    2.911397   2.859809   4.221700   0.000000
    30  H    4.959788   4.934547   4.250236   2.556568   0.000000
    31  O    7.606972   7.388320   5.012780   5.790680   3.461476
    32  H    8.276990   8.179590   5.786756   6.375738   3.904114
    33  H    7.946879   7.516193   5.411641   6.007966   3.784410
    34  C    9.520075  10.386856   6.886662   9.785233   8.568038
    35  H    9.380667  10.410713   7.132923   9.805087   8.765579
    36  H    9.054524   9.840343   6.260482   9.512868   8.448220
    37  H   10.598434  11.432755   7.865260  10.838164   9.531682
    38  C    9.194516   9.970220   6.494773   9.013297   7.498186
    39  H    9.569084  10.167877   6.548540   9.235956   7.557522
    40  H    9.879440  10.721142   7.384604   9.542052   7.918423
    41  C    7.716932   8.531601   5.244379   7.488200   6.087996
    42  H    7.518627   8.536063   5.543994   7.468940   6.305766
    43  H    7.076319   7.807131   4.340682   7.072850   5.867855
    44  C    7.685475   8.352146   5.289012   6.886423   5.099242
    45  O    7.183770   7.607969   4.560972   6.130276   4.168156
    46  N    8.530069   9.268157   6.484814   7.493940   5.576536
    47  H    8.773845   9.409829   6.843121   7.405004   5.292314
    48  H    9.096794   9.967440   7.193163   8.233846   6.452301
    49  Zn   6.229812   6.254625   3.214347   5.131034   3.347709
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976996   0.000000
    33  H    0.976389   1.615443   0.000000
    34  C    7.464898   7.396241   8.334122   0.000000
    35  H    8.059457   7.987403   8.965068   1.097124   0.000000
    36  H    7.368446   7.439073   8.183994   1.097752   1.775449
    37  H    8.171200   8.043690   9.013944   1.095414   1.769593
    38  C    6.196046   6.015866   7.094447   1.541685   2.194347
    39  H    5.768400   5.583064   6.601693   2.178000   3.097087
    40  H    6.634149   6.303277   7.553225   2.168609   2.532389
    41  C    5.320074   5.249970   6.257290   2.563040   2.827183
    42  H    6.076718   5.999732   7.030091   2.797470   2.615867
    43  H    5.161339   5.289929   6.038095   2.776484   3.128913
    44  C    4.148404   3.929048   5.118502   3.922047   4.251452
    45  O    2.906413   2.837055   3.870480   4.819957   5.270753
    46  N    4.717553   4.245626   5.674277   4.540913   4.743281
    47  H    4.366819   3.749888   5.275533   5.514401   5.753293
    48  H    5.727731   5.237773   6.682952   4.289325   4.341092
    49  Zn   2.068178   2.682513   2.783889   6.039991   6.556815
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771723   0.000000
    38  C    2.195862   2.180451   0.000000
    39  H    2.545081   2.509783   1.099202   0.000000
    40  H    3.091452   2.497579   1.098707   1.762597   0.000000
    41  C    2.828656   3.516827   1.561871   2.190279   2.194412
    42  H    3.173295   3.797086   2.180957   3.086603   2.518215
    43  H    2.596129   3.786926   2.189101   2.555016   3.093979
    44  C    4.229266   4.735858   2.566191   2.784504   2.830357
    45  O    4.896648   5.632710   3.527967   3.441110   3.963348
    46  N    5.101773   5.214526   3.113434   3.414080   2.870818
    47  H    6.052583   6.144490   4.043820   4.189517   3.763419
    48  H    5.025323   4.880431   2.988251   3.501297   2.443625
    49  Zn   5.775246   6.881459   5.014438   4.763844   5.688746
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.098572   0.000000
    43  H    1.094924   1.768770   0.000000
    44  C    1.515435   2.145264   2.130763   0.000000
    45  O    2.464651   3.192572   2.561353   1.291934   0.000000
    46  N    2.456252   2.723565   3.340127   1.344469   2.273496
    47  H    3.396898   3.690770   4.178687   2.059225   2.508602
    48  H    2.630878   2.627711   3.673076   2.062321   3.198875
    49  Zn   3.924730   4.637013   3.464553   3.189684   1.978946
                   46         47         48         49
    46  N    0.000000
    47  H    1.015034   0.000000
    48  H    1.014176   1.737281   0.000000
    49  Zn   4.233512   4.322612   5.162939   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.458841   -4.550852    0.896701
      2          6           0        3.602826   -3.487213   -0.222976
      3          6           0        2.329524   -2.738843   -0.507373
      4          6           0        2.038667   -1.385638   -0.574902
      5          7           0        1.110002   -3.378572   -0.775348
      6          6           0        0.140688   -2.445148   -0.989323
      7          7           0        0.672695   -1.209383   -0.874125
      8          6           0       -4.200304   -2.020259    2.722172
      9          6           0       -4.889791   -0.946258    1.854754
     10          6           0       -3.957049   -0.295942    0.868390
     11          6           0       -2.603546   -0.454883    0.621677
     12          7           0       -4.374779    0.675990   -0.055997
     13          6           0       -3.313650    1.073261   -0.814104
     14          7           0       -2.209432    0.401009   -0.429157
     15          1           0        3.118162   -4.101906    1.836795
     16          1           0        4.427485   -5.026366    1.081101
     17          1           0        2.757981   -5.350324    0.620661
     18          1           0        4.372082   -2.759205    0.056259
     19          1           0        3.957290   -3.972670   -1.143430
     20          1           0        2.710289   -0.554068   -0.436869
     21          1           0        0.973560   -4.383479   -0.797647
     22          1           0       -0.887650   -2.679889   -1.214467
     23          1           0       -3.798960   -2.835759    2.107710
     24          1           0       -3.385212   -1.592776    3.318977
     25          1           0       -4.924325   -2.456432    3.417222
     26          1           0       -5.323006   -0.174056    2.506763
     27          1           0       -5.730596   -1.400761    1.310889
     28          1           0       -1.907031   -1.102512    1.127709
     29          1           0       -5.323055    1.026368   -0.145635
     30          1           0       -3.370840    1.812372   -1.597217
     31          8           0       -0.354670    1.059970   -3.119857
     32          1           0        0.085024    1.881985   -3.412230
     33          1           0       -0.643205    0.517526   -3.878695
     34          6           0        3.905062    2.129609    2.916306
     35          1           0        3.512527    2.720039    3.753556
     36          1           0        3.625736    1.080833    3.080945
     37          1           0        4.998119    2.193559    2.949010
     38          6           0        3.376405    2.649358    1.564576
     39          1           0        3.811338    2.065185    0.741278
     40          1           0        3.705337    3.687841    1.421352
     41          6           0        1.818054    2.570644    1.495370
     42          1           0        1.394805    3.195705    2.293504
     43          1           0        1.491823    1.541142    1.675804
     44          6           0        1.261292    3.020366    0.159590
     45          8           0        0.669954    2.211244   -0.655723
     46          7           0        1.413466    4.309090   -0.192021
     47          1           0        1.065669    4.651483   -1.082020
     48          1           0        1.883130    4.969713    0.417524
     49         30           0       -0.306818    0.552686   -1.115428
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2013236      0.1607846      0.1200309
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1918.4039425288 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12348 LenP2D=   47360.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001123   -0.000369    0.000722 Ang=   0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09108810     A.U. after    9 cycles
            NFock=  9  Conv=0.51D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12348 LenP2D=   47360.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000044146    0.000097849    0.000085593
      3        6          -0.000119561   -0.000190020   -0.000005277
      4        6          -0.000063806    0.000112508    0.000064357
      5        7           0.000086370    0.000097026   -0.000108975
      6        6          -0.000008983    0.000087310    0.000094833
      7        7          -0.000071249   -0.000216749   -0.000124226
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000012186    0.000002969    0.000030024
     10        6           0.000240203    0.000079600   -0.000337705
     11        6          -0.000090351    0.000014695    0.000040000
     12        7          -0.000148114    0.000049665    0.000069245
     13        6           0.000047370    0.000005015   -0.000082953
     14        7          -0.000068074   -0.000361699    0.000183439
     15        1           0.000019456    0.000004631   -0.000004611
     16        1          -0.000017405   -0.000012409   -0.000010367
     17        1          -0.000001491   -0.000000338    0.000063887
     18        1          -0.000006867   -0.000018617   -0.000002158
     19        1           0.000028332    0.000005501   -0.000017131
     20        1          -0.000002221   -0.000030734   -0.000019510
     21        1           0.000024024    0.000039126    0.000009812
     22        1           0.000011620   -0.000004674   -0.000003065
     23        1          -0.000003071   -0.000009113   -0.000001684
     24        1           0.000020554    0.000004363    0.000031574
     25        1           0.000014691   -0.000013566    0.000047230
     26        1           0.000019123   -0.000040620    0.000026626
     27        1           0.000028331   -0.000024558    0.000032689
     28        1          -0.000022642    0.000004819    0.000006486
     29        1           0.000025349    0.000009633   -0.000015360
     30        1           0.000007428   -0.000014222   -0.000006111
     31        8          -0.000191477   -0.000237570    0.000012656
     32        1           0.000063444    0.000094664   -0.000159314
     33        1           0.000040218    0.000017844   -0.000026128
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000021561   -0.000022375    0.000013088
     36        1          -0.000025468    0.000011755    0.000030772
     37        1          -0.000014640    0.000003329    0.000014631
     38        6           0.000106794    0.000037465    0.000017952
     39        1           0.000028049    0.000001620    0.000008804
     40        1          -0.000032906   -0.000050881    0.000007099
     41        6          -0.000279312   -0.000057378   -0.000033029
     42        1           0.000058866    0.000023594   -0.000027730
     43        1          -0.000026138    0.000033867   -0.000012830
     44        6           0.000123244    0.000175229   -0.000035220
     45        8           0.000064087   -0.000299705   -0.000011526
     46        7          -0.000021516   -0.000114980   -0.000006733
     47        1           0.000012122    0.000038450   -0.000004414
     48        1          -0.000034235    0.000025138   -0.000011822
     49       30           0.000185673    0.000617098    0.000301265
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000617098 RMS     0.000102027

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000246211 RMS     0.000049914
 Search for a local minimum.
 Step number  39 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   32   33   34   35   36
                                                     37   38   39
 DE= -8.54D-06 DEPred=-2.96D-06 R= 2.88D+00
 TightC=F SS=  1.41D+00  RLast= 6.56D-02 DXNew= 2.1213D+00 1.9668D-01
 Trust test= 2.88D+00 RLast= 6.56D-02 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00019   0.00073   0.00134   0.00188   0.00233
     Eigenvalues ---    0.00240   0.00242   0.00285   0.00589   0.00634
     Eigenvalues ---    0.00757   0.01209   0.01503   0.01546   0.01724
     Eigenvalues ---    0.01902   0.01939   0.02036   0.02087   0.02098
     Eigenvalues ---    0.02272   0.02301   0.02439   0.02525   0.03156
     Eigenvalues ---    0.03440   0.03634   0.03701   0.03745   0.04009
     Eigenvalues ---    0.04084   0.04141   0.04468   0.04717   0.04853
     Eigenvalues ---    0.04944   0.05268   0.05339   0.05348   0.05361
     Eigenvalues ---    0.05387   0.05446   0.05494   0.05541   0.05616
     Eigenvalues ---    0.06513   0.06601   0.08067   0.09241   0.09552
     Eigenvalues ---    0.09600   0.10999   0.11892   0.12115   0.12512
     Eigenvalues ---    0.12895   0.13003   0.13167   0.14544   0.14852
     Eigenvalues ---    0.15658   0.15854   0.15969   0.15980   0.15996
     Eigenvalues ---    0.16001   0.16001   0.16003   0.16010   0.16012
     Eigenvalues ---    0.16020   0.16037   0.16042   0.16062   0.16076
     Eigenvalues ---    0.16122   0.16227   0.16453   0.16648   0.17144
     Eigenvalues ---    0.20641   0.21711   0.22181   0.22433   0.23006
     Eigenvalues ---    0.23393   0.23477   0.23999   0.24425   0.25142
     Eigenvalues ---    0.25457   0.25827   0.27409   0.27746   0.27897
     Eigenvalues ---    0.28700   0.30406   0.31726   0.32370   0.33454
     Eigenvalues ---    0.33629   0.33816   0.33869   0.33899   0.33947
     Eigenvalues ---    0.33967   0.33989   0.34041   0.34070   0.34161
     Eigenvalues ---    0.34172   0.34176   0.34200   0.34221   0.34262
     Eigenvalues ---    0.34922   0.36197   0.36381   0.36423   0.36540
     Eigenvalues ---    0.39809   0.40237   0.42660   0.43170   0.44945
     Eigenvalues ---    0.44982   0.45137   0.45178   0.45372   0.46968
     Eigenvalues ---    0.50702   0.50923   0.51452   0.51997   0.53404
     Eigenvalues ---    0.53708   0.56548   0.701731000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    39   38   37   36   35
 RFO step:  Lambda=-2.30028352D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    3.23047   -1.43830   -2.65561    1.56663    0.29680
 Iteration  1 RMS(Cart)=  0.06643091 RMS(Int)=  0.00189849
 Iteration  2 RMS(Cart)=  0.00259909 RMS(Int)=  0.00009604
 Iteration  3 RMS(Cart)=  0.00000264 RMS(Int)=  0.00009604
 Iteration  4 RMS(Cart)=  0.00000459 RMS(Int)=  0.00009605
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009605
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67620  -0.00002  -0.00001   0.00000   0.00000  -7.67620
    Y1        6.25071   0.00007   0.00001   0.00000   0.00000   6.25071
    Z1        3.45363   0.00010   0.00000   0.00000   0.00000   3.45363
    X8        7.77060   0.00009  -0.00001   0.00000   0.00000   7.77060
    Y8        4.32171  -0.00010  -0.00001   0.00000   0.00000   4.32171
    Z8        4.84353   0.00002   0.00000   0.00000   0.00000   4.84353
   X34       -5.43849  -0.00001   0.00002   0.00000   0.00000  -5.43849
   Y34       -6.71216   0.00000   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93105  -0.00009   0.00019  -0.00009   0.00009   2.93114
    R2        2.07129   0.00000  -0.00032   0.00009  -0.00026   2.07103
    R3        2.06870   0.00001   0.00039  -0.00005   0.00038   2.06908
    R4        2.07574  -0.00001  -0.00015  -0.00003  -0.00018   2.07556
    R5        2.84229  -0.00007  -0.00056  -0.00027  -0.00086   2.84143
    R6        2.06985   0.00002   0.00010  -0.00002   0.00008   2.06993
    R7        2.07745   0.00000  -0.00013   0.00006  -0.00007   2.07738
    R8        2.61870  -0.00007  -0.00045   0.00001  -0.00045   2.61825
    R9        2.65121   0.00015   0.00068  -0.00013   0.00054   2.65175
   R10        2.66343   0.00002   0.00034   0.00016   0.00049   2.66392
   R11        2.03673   0.00003  -0.00004   0.00003  -0.00001   2.03672
   R12        2.57491  -0.00005   0.00019   0.00004   0.00022   2.57513
   R13        1.91689   0.00004   0.00012   0.00004   0.00016   1.91704
   R14        2.55177   0.00009  -0.00034  -0.00019  -0.00054   2.55124
   R15        2.03817   0.00001   0.00003   0.00001   0.00005   2.03821
   R16        3.83692  -0.00006  -0.00089   0.00063  -0.00028   3.83664
   R17        2.91611   0.00011  -0.00013   0.00009  -0.00005   2.91607
   R18        2.07326   0.00000  -0.00016   0.00024   0.00005   2.07332
   R19        2.07293   0.00000   0.00009   0.00020   0.00042   2.07335
   R20        2.06797   0.00003   0.00017   0.00000   0.00007   2.06804
   R21        2.84454   0.00010  -0.00020   0.00005  -0.00006   2.84448
   R22        2.07791   0.00005   0.00027   0.00014   0.00041   2.07833
   R23        2.07811  -0.00001   0.00022   0.00015   0.00037   2.07848
   R24        2.61718   0.00011  -0.00019  -0.00012  -0.00018   2.61700
   R25        2.65481  -0.00009   0.00038   0.00014   0.00050   2.65530
   R26        2.66721  -0.00001  -0.00010   0.00007   0.00008   2.66729
   R27        2.03585   0.00002   0.00010   0.00012   0.00023   2.03607
   R28        2.57623   0.00000   0.00011  -0.00005   0.00001   2.57625
   R29        1.91789   0.00003   0.00001   0.00001   0.00002   1.91791
   R30        2.54896   0.00006  -0.00006   0.00011   0.00004   2.54900
   R31        2.03777   0.00001   0.00008   0.00012   0.00020   2.03797
   R32        3.83289  -0.00007   0.00053  -0.00036   0.00027   3.83316
   R33        1.84626  -0.00003   0.00026   0.00007   0.00033   1.84659
   R34        1.84511   0.00003   0.00014   0.00006   0.00020   1.84531
   R35        3.90829   0.00018  -0.00263  -0.00114  -0.00376   3.90453
   R36        2.07326   0.00003   0.00019   0.00006   0.00029   2.07355
   R37        2.07445   0.00002   0.00004   0.00001   0.00014   2.07459
   R38        2.07003   0.00001  -0.00004   0.00001  -0.00018   2.06985
   R39        2.91336   0.00006  -0.00011  -0.00006  -0.00012   2.91324
   R40        2.07719  -0.00002  -0.00043  -0.00008  -0.00051   2.07668
   R41        2.07625   0.00005   0.00070   0.00025   0.00095   2.07721
   R42        2.95151  -0.00008  -0.00102  -0.00120  -0.00208   2.94943
   R43        2.07600   0.00000   0.00047   0.00081   0.00128   2.07728
   R44        2.06911   0.00002   0.00025  -0.00005   0.00020   2.06931
   R45        2.86376   0.00007   0.00112   0.00083   0.00198   2.86574
   R46        2.44140  -0.00009   0.00009   0.00010   0.00030   2.44170
   R47        2.54068   0.00005  -0.00028  -0.00034  -0.00062   2.54006
   R48        3.73967   0.00018  -0.00021   0.00028   0.00019   3.73986
   R49        1.91814   0.00000  -0.00001  -0.00005  -0.00006   1.91808
   R50        1.91651  -0.00002  -0.00012  -0.00006  -0.00018   1.91634
    A1        1.94671  -0.00002  -0.00045   0.00003  -0.00040   1.94631
    A2        1.91488  -0.00004  -0.00034  -0.00007  -0.00042   1.91446
    A3        1.95728   0.00010   0.00072   0.00006   0.00079   1.95806
    A4        1.88438   0.00002   0.00021   0.00000   0.00021   1.88459
    A5        1.89161  -0.00004  -0.00042  -0.00015  -0.00056   1.89105
    A6        1.86581  -0.00002   0.00029   0.00013   0.00040   1.86621
    A7        1.98135   0.00002   0.00027  -0.00002   0.00019   1.98153
    A8        1.91448  -0.00004  -0.00094   0.00005  -0.00089   1.91359
    A9        1.90872   0.00004   0.00096   0.00015   0.00114   1.90986
   A10        1.88815  -0.00001  -0.00077  -0.00023  -0.00098   1.88717
   A11        1.91173  -0.00003   0.00040   0.00002   0.00044   1.91216
   A12        1.85512   0.00001   0.00005   0.00003   0.00007   1.85519
   A13        2.30875  -0.00001  -0.00065  -0.00036  -0.00100   2.30775
   A14        2.14732  -0.00001   0.00074   0.00025   0.00098   2.14830
   A15        1.82711   0.00002  -0.00010   0.00011   0.00002   1.82714
   A16        1.91334   0.00000   0.00018  -0.00004   0.00013   1.91347
   A17        2.23495   0.00002  -0.00006  -0.00006  -0.00012   2.23483
   A18        2.13488  -0.00002  -0.00013   0.00009  -0.00004   2.13484
   A19        1.91346  -0.00004  -0.00016  -0.00017  -0.00033   1.91312
   A20        2.18078   0.00004   0.00081   0.00025   0.00106   2.18183
   A21        2.18892   0.00000  -0.00064  -0.00008  -0.00072   2.18820
   A22        1.91054   0.00001   0.00011   0.00023   0.00033   1.91088
   A23        2.16753   0.00000  -0.00007  -0.00013  -0.00020   2.16733
   A24        2.20511  -0.00002  -0.00004  -0.00010  -0.00014   2.20497
   A25        1.86033   0.00000  -0.00002  -0.00014  -0.00015   1.86017
   A26        2.21593   0.00007  -0.00952  -0.00318  -0.01268   2.20325
   A27        2.20682  -0.00006   0.00949   0.00337   0.01284   2.21966
   A28        1.94546   0.00000  -0.00028   0.00001  -0.00025   1.94520
   A29        1.94615   0.00001   0.00012   0.00000   0.00005   1.94619
   A30        1.91645   0.00001  -0.00025  -0.00015  -0.00035   1.91610
   A31        1.89923   0.00000   0.00042  -0.00007   0.00028   1.89951
   A32        1.87704   0.00001   0.00039   0.00000   0.00048   1.87752
   A33        1.87694  -0.00003  -0.00039   0.00022  -0.00019   1.87676
   A34        1.97377   0.00000  -0.00040   0.00003  -0.00013   1.97364
   A35        1.90868   0.00002   0.00041   0.00000   0.00039   1.90907
   A36        1.90919  -0.00002  -0.00016  -0.00007  -0.00037   1.90882
   A37        1.90634  -0.00001   0.00009   0.00019   0.00021   1.90655
   A38        1.90526   0.00003   0.00008  -0.00011  -0.00010   1.90516
   A39        1.85696  -0.00001   0.00002  -0.00004   0.00001   1.85696
   A40        2.30869  -0.00015  -0.00030   0.00000  -0.00008   2.30861
   A41        2.14815   0.00015   0.00027  -0.00003   0.00004   2.14819
   A42        1.82635   0.00000   0.00003   0.00003   0.00004   1.82639
   A43        1.91338  -0.00002  -0.00003  -0.00015  -0.00022   1.91316
   A44        2.23592   0.00002   0.00010   0.00009   0.00021   2.23613
   A45        2.13379   0.00000  -0.00006   0.00006   0.00003   2.13381
   A46        1.91353   0.00004  -0.00009   0.00014   0.00009   1.91362
   A47        2.18314  -0.00002   0.00015  -0.00003   0.00011   2.18324
   A48        2.18652  -0.00002  -0.00007  -0.00011  -0.00020   2.18632
   A49        1.91055  -0.00002  -0.00012  -0.00027  -0.00035   1.91021
   A50        2.16796   0.00000   0.00014   0.00021   0.00032   2.16828
   A51        2.20467   0.00001  -0.00002   0.00006   0.00002   2.20469
   A52        1.86096   0.00000   0.00022   0.00025   0.00044   1.86140
   A53        2.16420   0.00005  -0.00111  -0.00053  -0.00134   2.16286
   A54        2.25762  -0.00004   0.00099   0.00025   0.00101   2.25863
   A55        1.94749  -0.00012  -0.00047   0.00014  -0.00035   1.94714
   A56        2.07829   0.00024  -0.00259  -0.00001  -0.00262   2.07567
   A57        2.24439  -0.00011   0.00180  -0.00109   0.00069   2.24508
   A58        1.88458  -0.00001   0.00000   0.00022   0.00013   1.88471
   A59        1.87844   0.00000   0.00019   0.00016   0.00044   1.87888
   A60        1.94441  -0.00002  -0.00003   0.00024   0.00017   1.94459
   A61        1.88095  -0.00003  -0.00067  -0.00024  -0.00086   1.88008
   A62        1.94586   0.00005   0.00057  -0.00047   0.00003   1.94589
   A63        1.92694   0.00001  -0.00010   0.00010   0.00007   1.92702
   A64        1.91969   0.00003   0.00006  -0.00008  -0.00011   1.91958
   A65        1.90740  -0.00003  -0.00220  -0.00193  -0.00427   1.90314
   A66        1.94335  -0.00001   0.00056   0.00009   0.00098   1.94434
   A67        1.86108   0.00000   0.00054  -0.00044   0.00015   1.86123
   A68        1.91221  -0.00001  -0.00012   0.00041   0.00021   1.91241
   A69        1.91831   0.00003   0.00116   0.00192   0.00300   1.92131
   A70        1.90026  -0.00004  -0.00044   0.00027  -0.00008   1.90019
   A71        1.91491  -0.00006   0.00095   0.00029   0.00134   1.91625
   A72        1.97215   0.00025   0.00488   0.00578   0.01031   1.98246
   A73        1.87598   0.00003  -0.00159  -0.00129  -0.00294   1.87304
   A74        1.90709  -0.00012  -0.00320  -0.00349  -0.00660   1.90049
   A75        1.89106  -0.00007  -0.00092  -0.00191  -0.00276   1.88831
   A76        2.13954   0.00005  -0.00042  -0.00025  -0.00020   2.13933
   A77        2.06394  -0.00002   0.00053   0.00067   0.00094   2.06488
   A78        2.07954  -0.00003   0.00001  -0.00034  -0.00060   2.07895
   A79        2.11048  -0.00004  -0.00013  -0.00019  -0.00033   2.11015
   A80        2.11720   0.00001  -0.00032  -0.00004  -0.00036   2.11683
   A81        2.05549   0.00003   0.00044   0.00023   0.00066   2.05616
   A82        1.92562   0.00009   0.00043   0.00018   0.00044   1.92606
   A83        1.91687  -0.00002   0.00458   0.00301   0.00774   1.92461
   A84        2.05061  -0.00002  -0.00285  -0.00617  -0.00907   2.04154
   A85        1.90134  -0.00002   0.00119  -0.00109   0.00001   1.90135
   A86        2.03429  -0.00002  -0.00333   0.00321   0.00015   2.03444
   A87        1.60179  -0.00003   0.00143   0.00162   0.00292   1.60471
   A88        2.80836   0.00004   0.00061   0.00376   0.00498   2.81334
   A89        3.52789   0.00008  -0.00121   0.00596   0.00433   3.53222
    D1       -1.01323   0.00001   0.00032  -0.00078  -0.00046  -1.01369
    D2        1.10121  -0.00001  -0.00117  -0.00105  -0.00224   1.09897
    D3        3.12933   0.00000  -0.00109  -0.00090  -0.00200   3.12732
    D4       -3.10037   0.00002   0.00057  -0.00076  -0.00020  -3.10056
    D5       -0.98593   0.00000  -0.00092  -0.00103  -0.00197  -0.98790
    D6        1.04219   0.00001  -0.00085  -0.00088  -0.00174   1.04045
    D7        1.11219   0.00001  -0.00003  -0.00091  -0.00091   1.11128
    D8       -3.05656  -0.00001  -0.00152  -0.00118  -0.00269  -3.05925
    D9       -1.02844   0.00000  -0.00145  -0.00103  -0.00245  -1.03089
   D10        2.23249  -0.00007  -0.03119  -0.00349  -0.03470   2.19779
   D11       -0.90788  -0.00006  -0.03119  -0.00393  -0.03513  -0.94301
   D12        0.10336  -0.00003  -0.02961  -0.00337  -0.03299   0.07036
   D13       -3.03702  -0.00003  -0.02961  -0.00381  -0.03342  -3.07044
   D14       -1.91172  -0.00002  -0.02946  -0.00329  -0.03277  -1.94450
   D15        1.23109  -0.00002  -0.02946  -0.00373  -0.03320   1.19789
   D16       -3.13827   0.00002  -0.00009  -0.00038  -0.00045  -3.13872
   D17        0.01072   0.00001   0.00201   0.00065   0.00265   0.01337
   D18        0.00226   0.00002  -0.00009   0.00000  -0.00008   0.00218
   D19       -3.13193   0.00000   0.00201   0.00103   0.00302  -3.12891
   D20        3.13877  -0.00002   0.00029   0.00017   0.00044   3.13922
   D21        0.00546   0.00000  -0.00037   0.00011  -0.00027   0.00519
   D22       -0.00189  -0.00001   0.00029  -0.00016   0.00012  -0.00177
   D23       -3.13520   0.00000  -0.00037  -0.00023  -0.00060  -3.13580
   D24       -0.00184  -0.00001  -0.00013   0.00016   0.00001  -0.00183
   D25       -3.12835  -0.00003   0.00291  -0.00314  -0.00028  -3.12863
   D26        3.13286   0.00000  -0.00209  -0.00080  -0.00288   3.12998
   D27        0.00635  -0.00002   0.00095  -0.00410  -0.00317   0.00318
   D28        0.00081   0.00001  -0.00039   0.00028  -0.00012   0.00069
   D29       -3.14047   0.00001   0.00032   0.00033   0.00066  -3.13981
   D30        3.13407  -0.00001   0.00028   0.00034   0.00061   3.13468
   D31       -0.00720   0.00000   0.00099   0.00039   0.00139  -0.00582
   D32        0.00062   0.00000   0.00032  -0.00027   0.00006   0.00068
   D33        3.12722   0.00002  -0.00289   0.00294   0.00007   3.12729
   D34       -3.14130   0.00000  -0.00041  -0.00032  -0.00073   3.14115
   D35       -0.01469   0.00001  -0.00362   0.00289  -0.00073  -0.01542
   D36       -2.54313  -0.00003   0.00985   0.00480   0.01456  -2.52857
   D37        1.64388  -0.00005   0.00519   0.00411   0.00930   1.65319
   D38       -0.15362   0.00001   0.00203   0.00329   0.00545  -0.14817
   D39        0.61643  -0.00005   0.01358   0.00091   0.01439   0.63082
   D40       -1.47973  -0.00007   0.00892   0.00022   0.00913  -1.47061
   D41        3.00594  -0.00001   0.00576  -0.00061   0.00528   3.01122
   D42       -1.06329   0.00000   0.00215  -0.00035   0.00193  -1.06136
   D43        3.09145   0.00000   0.00202  -0.00061   0.00146   3.09291
   D44        1.06413   0.00001   0.00186  -0.00052   0.00144   1.06558
   D45        1.06315   0.00001   0.00258  -0.00043   0.00214   1.06529
   D46       -1.06530   0.00001   0.00244  -0.00069   0.00167  -1.06362
   D47       -3.09262   0.00002   0.00228  -0.00061   0.00166  -3.09096
   D48       -3.14151  -0.00002   0.00200  -0.00026   0.00171  -3.13979
   D49        1.01323  -0.00002   0.00187  -0.00052   0.00125   1.01448
   D50       -1.01409   0.00000   0.00171  -0.00043   0.00123  -1.01286
   D51       -0.03466  -0.00005   0.00494  -0.00112   0.00373  -0.03093
   D52        3.10182  -0.00002   0.00874  -0.00104   0.00758   3.10940
   D53        2.09510  -0.00004   0.00525  -0.00097   0.00430   2.09940
   D54       -1.05161  -0.00001   0.00906  -0.00089   0.00815  -1.04346
   D55       -2.16429  -0.00004   0.00537  -0.00097   0.00437  -2.15992
   D56        0.97219  -0.00001   0.00917  -0.00089   0.00822   0.98041
   D57        3.13671   0.00001   0.00319   0.00028   0.00337   3.14007
   D58       -0.01973   0.00004   0.00383   0.00055   0.00437  -0.01536
   D59       -0.00046  -0.00002  -0.00010   0.00021   0.00003  -0.00042
   D60        3.12629   0.00001   0.00054   0.00048   0.00103   3.12732
   D61       -3.13825  -0.00001  -0.00274   0.00004  -0.00260  -3.14085
   D62        0.00123  -0.00003  -0.00370  -0.00024  -0.00391  -0.00268
   D63       -0.00057   0.00002   0.00017   0.00011   0.00035  -0.00022
   D64        3.13891   0.00000  -0.00079  -0.00018  -0.00097   3.13794
   D65        0.00132   0.00001  -0.00001  -0.00045  -0.00040   0.00092
   D66        3.11494   0.00009   0.00502  -0.00167   0.00346   3.11839
   D67       -3.12646  -0.00001  -0.00060  -0.00070  -0.00133  -3.12779
   D68       -0.01284   0.00007   0.00442  -0.00192   0.00253  -0.01032
   D69        0.00143  -0.00001  -0.00019  -0.00040  -0.00062   0.00082
   D70       -3.14141  -0.00003  -0.00187   0.00021  -0.00172   3.14006
   D71       -3.13804   0.00001   0.00078  -0.00011   0.00070  -3.13734
   D72        0.00230  -0.00001  -0.00090   0.00050  -0.00040   0.00190
   D73       -0.00166   0.00000   0.00012   0.00051   0.00061  -0.00105
   D74       -3.11327  -0.00009  -0.00521   0.00184  -0.00347  -3.11674
   D75        3.14121   0.00002   0.00185  -0.00012   0.00175  -3.14023
   D76        0.02961  -0.00007  -0.00348   0.00121  -0.00234   0.02727
   D77        0.52086  -0.00007  -0.00958   0.00637  -0.00332   0.51754
   D78        2.62635  -0.00005  -0.00291   0.00950   0.00651   2.63286
   D79       -1.87638  -0.00012  -0.00199   0.01229   0.01011  -1.86626
   D80       -2.65540   0.00003  -0.00338   0.00485   0.00143  -2.65396
   D81       -0.54991   0.00005   0.00328   0.00798   0.01127  -0.53864
   D82        1.23055  -0.00002   0.00421   0.01077   0.01487   1.24542
   D83       -2.05646   0.00002  -0.00460  -0.00281  -0.00744  -2.06391
   D84        2.11587  -0.00007  -0.00870  -0.00421  -0.01280   2.10307
   D85        0.04039  -0.00002  -0.00597  -0.00810  -0.01416   0.02623
   D86        0.89691   0.00007  -0.01359  -0.00966  -0.02328   0.87364
   D87       -1.21394  -0.00002  -0.01769  -0.01106  -0.02863  -1.24257
   D88        2.99376   0.00003  -0.01495  -0.01495  -0.02999   2.96377
   D89        3.10662   0.00000   0.00013   0.00051   0.00069   3.10731
   D90        1.06909   0.00000   0.00072   0.00221   0.00306   1.07215
   D91       -1.05341  -0.00001   0.00038   0.00104   0.00153  -1.05188
   D92       -1.06983   0.00001   0.00050   0.00062   0.00100  -1.06883
   D93       -3.10737   0.00001   0.00109   0.00233   0.00337  -3.10400
   D94        1.05332   0.00000   0.00076   0.00115   0.00184   1.05516
   D95        1.02044   0.00001  -0.00003   0.00008  -0.00002   1.02043
   D96       -1.01709   0.00001   0.00056   0.00178   0.00235  -1.01474
   D97       -3.13959   0.00000   0.00022   0.00061   0.00082  -3.13877
   D98        1.06001  -0.00002  -0.00530   0.00972   0.00442   1.06444
   D99       -0.98862   0.00000  -0.00367   0.01096   0.00724  -0.98137
   D100      -3.10087  -0.00004  -0.00644   0.00931   0.00281  -3.09806
   D101      -3.09568   0.00000  -0.00493   0.00996   0.00507  -3.09061
   D102       1.13887   0.00001  -0.00331   0.01119   0.00789   1.14677
   D103      -0.97338  -0.00003  -0.00608   0.00954   0.00346  -0.96992
   D104      -1.05613   0.00001  -0.00367   0.01079   0.00712  -1.04901
   D105      -3.10476   0.00002  -0.00205   0.01203   0.00994  -3.09482
   D106       1.06617  -0.00002  -0.00482   0.01038   0.00551   1.07168
   D107       1.97607   0.00005   0.05692   0.07005   0.12701   2.10308
   D108      -1.14545   0.00005   0.05041   0.06492   0.11539  -1.03006
   D109      -2.18867   0.00008   0.05735   0.07178   0.12908  -2.05959
   D110       0.97300   0.00007   0.05084   0.06665   0.11746   1.09046
   D111      -0.14965   0.00001   0.05319   0.06726   0.12049  -0.02917
   D112       3.01201   0.00001   0.04668   0.06213   0.10887   3.12088
   D113      -0.72650  -0.00004  -0.00192  -0.00014  -0.00198  -0.72848
   D114       1.46579   0.00007  -0.00687  -0.00269  -0.00924   1.45655
   D115      -2.78180   0.00002  -0.00632  -0.00042  -0.00660  -2.78840
   D116       2.51932  -0.00006   0.00314  -0.00036   0.00271   2.52203
   D117      -1.57157   0.00005  -0.00182  -0.00292  -0.00456  -1.57613
   D118       0.46402   0.00000  -0.00126  -0.00064  -0.00192   0.46210
   D119       3.12934   0.00001   0.00649   0.00851   0.01499  -3.13885
   D120      -0.00543   0.00003   0.01064   0.00775   0.01838   0.01295
   D121       0.00711   0.00000   0.00022   0.00356   0.00378   0.01090
   D122      -3.12766   0.00003   0.00436   0.00279   0.00717  -3.12049
         Item               Value     Threshold  Converged?
 Maximum Force            0.000245     0.000450     YES
 RMS     Force            0.000049     0.000300     YES
 Maximum Displacement     0.355378     0.001800     NO 
 RMS     Displacement     0.066698     0.001200     NO 
 Predicted change in Energy=-1.800093D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062069    3.307735    1.827585
      2          6           0       -4.101530    2.504060    0.501523
      3          6           0       -2.739326    2.139041   -0.020048
      4          6           0       -2.175193    0.926566   -0.382432
      5          7           0       -1.724820    3.083290   -0.239765
      6          6           0       -0.609834    2.455944   -0.709012
      7          7           0       -0.847375    1.130758   -0.809534
      8          6           0        4.112024    2.286948    2.563083
      9          6           0        4.908648    1.579282    1.446925
     10          6           0        4.027409    0.938790    0.408213
     11          6           0        2.651439    0.840403    0.286297
     12          7           0        4.532664    0.271327   -0.720322
     13          6           0        3.499541   -0.200258   -1.474528
     14          7           0        2.329560    0.129769   -0.889987
     15          1           0       -3.539437    2.755497    2.616872
     16          1           0       -5.083179    3.503059    2.171113
     17          1           0       -3.573161    4.283799    1.706672
     18          1           0       -4.669337    1.578954    0.648444
     19          1           0       -4.644582    3.081627   -0.260041
     20          1           0       -2.633109   -0.049035   -0.370698
     21          1           0       -1.809665    4.079427   -0.067624
     22          1           0        0.311121    2.960586   -0.954993
     23          1           0        3.486816    3.093520    2.160219
     24          1           0        3.472605    1.582450    3.109531
     25          1           0        4.802691    2.733446    3.285056
     26          1           0        5.559291    0.812779    1.892686
     27          1           0        5.574383    2.305253    0.957527
     28          1           0        1.895826    1.214634    0.957030
     29          1           0        5.517198    0.160837   -0.940631
     30          1           0        3.621329   -0.748570   -2.395166
     31          8           0        0.374330   -0.414888   -3.532837
     32          1           0        0.087809   -1.250267   -3.951064
     33          1           0        0.448688    0.306683   -4.186554
     34          6           0       -2.877926   -3.551922    2.497946
     35          1           0       -2.216103   -4.087331    3.190293
     36          1           0       -2.900471   -2.496302    2.798572
     37          1           0       -3.887999   -3.956239    2.624433
     38          6           0       -2.413313   -3.713280    1.036889
     39          1           0       -3.110951   -3.198187    0.361882
     40          1           0       -2.442573   -4.778394    0.766817
     41          6           0       -0.973231   -3.147641    0.831415
     42          1           0       -0.276986   -3.705991    1.473160
     43          1           0       -0.938017   -2.099587    1.146749
     44          6           0       -0.489223   -3.226822   -0.603572
     45          8           0       -0.145965   -2.181245   -1.280655
     46          7           0       -0.426948   -4.434917   -1.189527
     47          1           0       -0.106564   -4.533726   -2.147556
     48          1           0       -0.705614   -5.275143   -0.694827
     49         30           0        0.433868   -0.298622   -1.470782
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551093   0.000000
     3  C    2.555238   1.503620   0.000000
     4  C    3.756919   2.642089   1.385519   0.000000
     5  N    3.128424   2.556122   1.403247   2.207861   0.000000
     6  C    4.367814   3.695896   2.260494   2.212691   1.362700
     7  N    4.693387   3.767539   2.284601   1.409685   2.215159
     8  C    8.270354   8.471105   7.323621   7.075012   6.523716
     9  C    9.143643   9.106717   7.807486   7.345297   7.007843
    10  C    8.547875   8.278793   6.885689   6.252803   6.173078
    11  C    7.316727   6.958208   5.553436   4.873500   4.945597
    12  N    9.464726   9.001517   7.540595   6.748249   6.877077
    13  C    8.965930   8.306285   6.819918   5.887700   6.292875
    14  N    7.637905   6.995175   5.521555   4.602750   5.058071
    15  H    1.095941   2.203150   2.823747   3.768551   3.400096
    16  H    1.094911   2.179258   3.486457   4.649225   4.155371
    17  H    1.098341   2.213375   2.876948   4.194005   2.940442
    18  H    2.178951   1.095359   2.117905   2.776521   3.423758
    19  H    2.179134   1.099304   2.139174   3.279809   2.919833
    20  H    4.259376   3.071697   2.218539   1.077786   3.263984
    21  H    3.043131   2.838724   2.152122   3.189553   1.014455
    22  H    5.195002   4.669191   3.294584   3.262947   2.161404
    23  H    7.559245   7.789847   6.665540   6.574124   5.737698
    24  H    7.835261   8.063410   6.977976   6.672452   6.362667
    25  H    9.002111   9.331978   8.255849   8.087407   7.426651
    26  H    9.939799   9.905918   8.618849   8.062962   7.922174
    27  H    9.727445   9.688692   8.372636   7.984498   7.437555
    28  H    6.374595   6.151291   4.826370   4.295386   4.246561
    29  H   10.456020  10.004520   8.539962   7.750537   7.840841
    30  H    9.660220   8.866395   7.378172   6.360570   6.921722
    31  O    7.891367   6.695494   5.343884   4.269030   5.242901
    32  H    8.449240   7.174333   5.910414   4.753411   5.986576
    33  H    8.094634   6.892823   5.557044   4.662655   5.292526
    34  C    6.993317   6.492906   6.224674   5.370965   7.269852
    35  H    7.742840   7.364153   7.024797   6.156720   7.963948
    36  H    5.998247   5.632281   5.427430   4.728725   6.461075
    37  H    7.309623   6.803514   6.742787   5.984708   7.901768
    38  C    7.255222   6.464674   5.955927   4.857915   6.949621
    39  H    6.736463   5.789332   5.363766   4.294559   6.460673
    40  H    8.314654   7.473731   6.968366   5.825705   7.958295
    41  C    7.225313   6.468137   5.638536   4.417839   6.366853
    42  H    7.977770   7.357713   6.515918   5.339194   7.150152
    43  H    6.281908   5.622961   4.751010   3.609238   5.422517
    44  C    7.834296   6.863891   5.847731   4.487988   6.440231
    45  O    7.424684   6.385510   5.194182   3.818778   5.593887
    46  N    9.070045   8.031911   7.066236   5.696776   7.688300
    47  H    9.640346   8.515151   7.482215   6.099974   8.017316
    48  H    9.554797   8.572018   7.717606   6.381101   8.432631
    49  Zn   6.640669   5.684615   4.256289   3.081038   4.196745
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350055   0.000000
     8  C    5.747270   6.107942   0.000000
     9  C    5.989178   6.198756   1.543117   0.000000
    10  C    5.005394   5.028248   2.543257   1.505236   0.000000
    11  C    3.773131   3.677887   3.067499   2.643481   1.384859
    12  N    5.587304   5.448982   3.875618   2.559115   1.405127
    13  C    4.952614   4.594507   4.781593   3.699626   2.262916
    14  N    3.752850   3.331872   4.444580   3.770138   2.285285
    15  H    4.442276   4.650509   7.665982   8.609437   8.089237
    16  H    5.422397   5.696851   9.283551  10.201077   9.627362
    17  H    4.237675   4.868559   7.986421   8.906344   8.404983
    18  H    4.369367   4.115091   9.015508   9.611210   8.723583
    19  H    4.107584   4.304255   9.234700   9.820131   8.957775
    20  H    3.237749   2.184796   7.717558   7.926744   6.778274
    21  H    2.118176   3.189213   6.723094   7.326685   6.645408
    22  H    1.078577   2.170609   5.222788   5.367911   4.444860
    23  H    5.041977   5.608661   1.097152   2.196204   2.829245
    24  H    5.657789   5.850241   1.097168   2.196927   2.831823
    25  H    6.732385   7.159436   1.094361   2.173027   3.478229
    26  H    6.893978   6.960494   2.171909   1.099802   2.136867
    27  H    6.406606   6.763203   2.171783   1.099886   2.135907
    28  H    3.254978   3.263883   2.939523   3.074095   2.218318
    29  H    6.546884   6.439389   4.332537   2.843017   2.155009
    30  H    5.569091   5.100531   5.834329   4.673088   3.297123
    31  O    4.145388   3.361244   7.643985   7.023872   5.541598
    32  H    4.973290   4.051304   8.434472   7.770787   6.270225
    33  H    4.222924   3.709871   7.930894   7.297043   5.858216
    34  C    7.177972   6.081945   9.108021   9.384276   8.498066
    35  H    7.784545   6.715690   9.003889   9.268868   8.484297
    36  H    6.486518   5.512640   8.491762   8.911772   8.093775
    37  H    7.935636   6.849457  10.147981  10.459900   9.566954
    38  C    6.660333   5.415361   8.995110   9.043807   7.969936
    39  H    6.274680   5.023521   9.332918   9.397633   8.250631
    40  H    7.607408   6.320412   9.803487   9.742845   8.641495
    41  C    5.822812   4.584021   7.641548   7.570941   6.471817
    42  H    6.545388   5.378677   7.507773   7.404431   6.421519
    43  H    4.929951   3.777616   6.837441   6.914309   5.867931
    44  C    5.685024   4.377122   7.848620   7.512669   6.227038
    45  O    4.695261   3.418083   7.271144   6.865156   5.477585
    46  N    6.910015   5.594451   8.936879   8.461090   7.160363
    47  H    7.153892   5.867323   9.300978   8.685707   7.319161
    48  H    7.731693   6.408495   9.539854   9.115381   7.888673
    49  Zn   3.042572   2.030261   6.040370   5.662437   4.239734
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208198   0.000000
    13  C    2.214217   1.363292   0.000000
    14  N    1.411472   2.214157   1.348873   0.000000
    15  H    6.886662   9.081122   8.661596   7.323772   0.000000
    16  H    8.394438  10.548409  10.033361   8.700467   1.772199
    17  H    7.253970   9.364541   8.958231   7.670770   1.779132
    18  H    7.366843   9.394692   8.625727   7.311051   2.556489
    19  H    7.652026   9.608928   8.864112   7.599273   3.099086
    20  H    5.398999   7.181446   6.233033   4.992967   4.196714
    21  H    5.524308   7.426491   6.962955   5.780074   3.457083
    22  H    3.393091   5.010849   4.519609   3.477333   5.256147
    23  H    3.047289   4.166064   4.905152   4.407586   7.049186
    24  H    3.032424   4.184560   4.918574   4.406016   7.126534
    25  H    4.147776   4.709352   5.740946   5.506950   8.368874
    26  H    3.322175   2.859186   4.075162   4.317515   9.331958
    27  H    3.337654   2.834998   4.061705   4.321448   9.274581
    28  H    1.077442   3.264391   3.238254   2.185527   5.888245
    29  H    3.190570   1.014915   2.118107   3.188192  10.070290
    30  H    3.264318   2.162366   1.078450   2.169265   9.416772
    31  O    4.620256   5.066841   3.748285   3.332301   7.949078
    32  H    5.375717   5.701726   4.344613   4.037343   8.505342
    33  H    5.014317   5.356760   4.113366   3.799518   8.257629
    34  C    7.399851   8.938195   8.227167   7.221555   6.343128
    35  H    7.510574   8.935137   8.338973   7.422647   6.993162
    36  H    6.947578   8.677206   8.030651   6.917727   5.293646
    37  H    8.440314   9.998364   9.245789   8.228284   6.720785
    38  C    6.852089   8.198261   7.321910   6.401306   6.753486
    39  H    7.037121   8.463661   7.487228   6.499357   6.380826
    40  H    7.599390   8.738718   7.828899   7.043317   7.834879
    41  C    5.416630   6.664242   5.831820   4.961157   6.679843
    42  H    5.536607   6.615373   5.936428   5.204959   7.328198
    43  H    4.718910   6.247843   5.492764   4.449200   5.700920
    44  C    5.215166   6.121277   5.082213   4.392526   7.447363
    45  O    4.405811   5.312123   4.153505   3.409052   7.146873
    46  N    6.283592   6.853221   5.781944   5.340826   8.710816
    47  H    6.512410   6.829932   5.677667   5.409655   9.360404
    48  H    7.045020   7.629124   6.636694   6.201890   9.137236
    49  Zn   3.049971   4.205729   3.067252   2.028420   6.467126
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762219   0.000000
    18  H    2.488366   3.104454   0.000000
    19  H    2.506089   2.541873   1.756127   0.000000
    20  H    5.008096   4.896184   2.799147   3.722810   0.000000
    21  H    4.007498   2.509942   3.865597   3.011542   4.220677
    22  H    6.258218   4.891114   5.411550   5.005657   4.250613
    23  H    8.579781   7.173962   8.432212   8.483951   7.330393
    24  H    8.818776   7.675162   8.505773   8.915732   7.214810
    25  H    9.978156   8.663128   9.899691  10.096529   8.740586
    26  H   10.980769   9.771605  10.332473  10.672438   8.542894
    27  H   10.793107   9.389005  10.274086  10.320488   8.641168
    28  H    7.444287   6.315977   6.582501   6.909694   4.885793
    29  H   11.542158  10.326745  10.406811  10.595093   8.172905
    30  H   10.709609   9.690743   9.133240   9.357054   6.611037
    31  O    8.813045   8.069250   6.848145   6.937311   4.379230
    32  H    9.317418   8.720009   7.196555   7.401654   4.654608
    33  H    9.013229   8.168404   7.154723   7.004229   4.917801
    34  C    7.398832   7.906200   5.740706   7.398076   4.534233
    35  H    8.177584   8.609213   6.677285   8.318429   5.400221
    36  H    6.414846   6.900328   4.935549   6.596235   4.013088
    37  H    7.568030   8.296965   5.929029   7.643569   5.080531
    38  C    7.777544   8.108460   5.766132   7.268517   3.931450
    39  H    7.215934   7.615919   5.033067   6.494218   3.268358
    40  H    8.804959   9.180680   6.737089   8.226980   4.867964
    41  C    7.932104   7.921617   6.002947   7.312583   3.715054
    42  H    8.692355   8.646157   6.921239   8.255400   4.724876
    43  H    7.044241   6.928572   5.263337   6.524006   3.062800
    44  C    8.607823   8.441406   6.491254   7.561848   3.840417
    45  O    8.282639   7.903581   6.190430   6.998359   3.400033
    46  N    9.797237   9.710954   7.585687   8.668956   4.977307
    47  H   10.392666  10.228446   8.124123   9.063659   5.445466
    48  H   10.219272  10.264667   8.030823   9.248789   5.579650
    49  Zn   7.625877   6.866664   5.836019   6.219537   3.267847
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556748   0.000000
    23  H    5.829923   4.450534   0.000000
    24  H    6.650683   5.330534   1.784581   0.000000
    25  H    7.534943   6.180923   1.768174   1.767690   0.000000
    26  H    8.295499   6.345521   3.093300   2.535224   2.490000
    27  H    7.663079   5.638184   2.534910   3.093709   2.489227
    28  H    4.794540   3.035699   2.740278   2.693470   4.021984
    29  H    8.354664   5.911179   4.726347   4.754488   4.998527
    30  H    7.630380   5.175849   5.960813   5.979755   6.766460
    31  O    6.080822   4.247717   7.376136   7.596691   8.718145
    32  H    6.862008   5.172774   8.232224   8.326652   9.511126
    33  H    6.024893   4.183911   7.568237   8.000282   8.981730
    34  C    8.121626   8.031536   9.207926   8.189326   9.955765
    35  H    8.801997   8.558235   9.227619   8.032082   9.787515
    36  H    7.255698   7.360788   8.511818   7.572913   9.323392
    37  H    8.725742   8.848015  10.212859   9.224472  10.987101
    38  C    7.893707   7.478677   9.077770   8.184414   9.934044
    39  H    7.405504   7.167651   9.292477   8.587624  10.312854
    40  H    8.919521   8.392810   9.953203   8.996553  10.736065
    41  C    7.330648   6.492399   7.785232   6.879610   8.600512
    42  H    8.083059   7.119343   7.802026   6.686161   8.399549
    43  H    6.357254   5.619876   6.897436   6.071532   7.802966
    44  C    7.443929   6.248845   7.962045   7.253435   8.868516
    45  O    6.590550   5.172370   7.270478   6.821523   8.336012
    46  N    8.698541   7.435940   9.122264   8.360450   9.937627
    47  H    9.022919   7.600090   9.468061   8.823549  10.316290
    48  H    9.440354   8.302328   9.785820   8.885788  10.503255
    49  Zn   5.115624   3.302051   5.831919   5.809614   7.134286
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761315   0.000000
    28  H    3.802356   3.836826   0.000000
    29  H    2.907660   2.864402   4.222078   0.000000
    30  H    4.957740   4.937693   4.250735   2.556759   0.000000
    31  O    7.604425   7.389390   5.012903   5.787926   3.456681
    32  H    8.266964   8.175481   5.782218   6.366490   3.893364
    33  H    7.958113   7.531840   5.419875   6.020556   3.793189
    34  C    9.518592  10.398121   6.919768   9.802372   8.604745
    35  H    9.281790  10.321921   7.071510   9.742454   8.741870
    36  H    9.128977   9.912998   6.337728   9.586407   8.518414
    37  H   10.608029  11.468284   7.935414  10.868198   9.585172
    38  C    9.207606  10.001616   6.546708   9.045019   7.548868
    39  H    9.674932  10.299402   6.700374   9.350110   7.676297
    40  H    9.826424  10.699813   7.400964   9.522044   7.937791
    41  C    7.712657   8.521808   5.222711   7.497456   6.105436
    42  H    7.393065   8.404728   5.403707   7.372334   6.237559
    43  H    7.159142   7.864463   4.364713   7.150977   5.929422
    44  C    7.689877   8.355131   5.277355   6.904125   5.123298
    45  O    7.182215   7.606609   4.550619   6.137783   4.181770
    46  N    8.536592   9.276622   6.474597   7.517698   5.606359
    47  H    8.775568   9.417342   6.833129   7.424439   5.318449
    48  H    9.110820   9.981535   7.184241   8.266419   6.488717
    49  Zn   6.230416   6.253139   3.212714   5.131511   3.349156
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977173   0.000000
    33  H    0.976494   1.615483   0.000000
    34  C    7.535814   7.462100   8.404626   0.000000
    35  H    8.086882   8.022215   8.990348   1.097277   0.000000
    36  H    7.425857   7.485988   8.238057   1.097825   1.775719
    37  H    8.283754   8.146563   9.130657   1.095317   1.769921
    38  C    6.287506   6.099321   7.185785   1.541619   2.194529
    39  H    5.921383   5.712089   6.755991   2.177659   3.096973
    40  H    6.742562   6.411623   7.665069   2.165773   2.530236
    41  C    5.322645   5.253374   6.255735   2.562934   2.827022
    42  H    6.026240   5.965388   6.975709   2.799788   2.618042
    43  H    5.143830   5.268905   6.013086   2.774574   3.124213
    44  C    4.151300   3.930069   5.118897   3.928231   4.256290
    45  O    2.909132   2.837685   3.871389   4.860061   5.282804
    46  N    4.721628   4.246534   5.677295   4.514912   4.743914
    47  H    4.372080   3.751203   5.281608   5.497733   5.756914
    48  H    5.730850   5.237578   6.684411   4.228738   4.334355
    49  Zn   2.066188   2.679027   2.782451   6.107597   6.565233
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771144   0.000000
    38  C    2.195880   2.180373   0.000000
    39  H    2.544486   2.509499   1.098934   0.000000
    40  H    3.089603   2.493177   1.099210   1.762883   0.000000
    41  C    2.829877   3.516336   1.560769   2.189261   2.196017
    42  H    3.178481   3.798351   2.180430   3.086124   2.517684
    43  H    2.595598   3.785908   2.189194   2.558239   3.095811
    44  C    4.233481   4.743811   2.574854   2.793990   2.846210
    45  O    4.932207   5.692375   3.585946   3.538819   4.026379
    46  N    5.077547   5.172456   3.069745   3.337700   2.829841
    47  H    6.034998   6.115932   4.016828   4.136095   3.743043
    48  H    4.974253   4.783782   2.890414   3.349034   2.323831
    49  Zn   5.845939   6.987667   5.104385   4.932736   5.774870
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.099249   0.000000
    43  H    1.095031   1.767495   0.000000
    44  C    1.516483   2.141836   2.129718   0.000000
    45  O    2.465589   3.150478   2.554663   1.292091   0.000000
    46  N    2.457582   2.764728   3.342625   1.344141   2.272948
    47  H    3.398030   3.718033   4.179569   2.058716   2.507436
    48  H    2.631976   2.710374   3.678256   2.061739   3.198219
    49  Zn   3.923895   4.558757   3.460782   3.190378   1.979047
                   46         47         48         49
    46  N    0.000000
    47  H    1.015002   0.000000
    48  H    1.014082   1.737521   0.000000
    49  Zn   4.234270   4.322753   5.163941   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.437289   -4.529973    0.942167
      2          6           0        3.568256   -3.508367   -0.217600
      3          6           0        2.294887   -2.763377   -0.508108
      4          6           0        2.004212   -1.410870   -0.584898
      5          7           0        1.075426   -3.404983   -0.773362
      6          6           0        0.106636   -2.472577   -0.994755
      7          7           0        0.638398   -1.236341   -0.887062
      8          6           0       -4.200827   -1.940136    2.772656
      9          6           0       -4.888195   -0.871875    1.896554
     10          6           0       -3.958310   -0.244081    0.893098
     11          6           0       -2.609517   -0.421948    0.634341
     12          7           0       -4.373318    0.725486   -0.035390
     13          6           0       -3.315186    1.102968   -0.807678
     14          7           0       -2.215626    0.420386   -0.427532
     15          1           0        3.115150   -4.044917    1.870624
     16          1           0        4.406659   -5.004179    1.127314
     17          1           0        2.727238   -5.334555    0.708012
     18          1           0        4.344820   -2.774626    0.024030
     19          1           0        3.906278   -4.027507   -1.125731
     20          1           0        2.676321   -0.578543   -0.454045
     21          1           0        0.938056   -4.409958   -0.789907
     22          1           0       -0.921612   -2.708652   -1.219041
     23          1           0       -3.810898   -2.766697    2.165616
     24          1           0       -3.377722   -1.511563    3.357977
     25          1           0       -4.923260   -2.360940    3.478801
     26          1           0       -5.309067   -0.086624    2.541390
     27          1           0       -5.737762   -1.326572    1.366239
     28          1           0       -1.916011   -1.074659    1.138226
     29          1           0       -5.318190    1.086393   -0.119143
     30          1           0       -3.371203    1.835095   -1.597555
     31          8           0       -0.380592    1.041679   -3.138782
     32          1           0        0.062020    1.861510   -3.433465
     33          1           0       -0.667252    0.496362   -3.896408
     34          6           0        3.933551    2.153792    2.939034
     35          1           0        3.465590    2.671804    3.785612
     36          1           0        3.731056    1.079997    3.044762
     37          1           0        5.016370    2.298291    3.018677
     38          6           0        3.416458    2.696079    1.591767
     39          1           0        3.925122    2.186377    0.761635
     40          1           0        3.673585    3.761788    1.511680
     41          6           0        1.873387    2.505353    1.455539
     42          1           0        1.373777    3.062687    2.260596
     43          1           0        1.617679    1.448321    1.583562
     44          6           0        1.320207    2.968073    0.121521
     45          8           0        0.695640    2.175301   -0.685281
     46          7           0        1.499351    4.252498   -0.231854
     47          1           0        1.143400    4.604775   -1.114706
     48          1           0        2.000473    4.898700    0.367864
     49         30           0       -0.318590    0.536812   -1.136185
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011265      0.1596228      0.1202362
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1917.4419846128 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12344 LenP2D=   47349.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999978    0.004197   -0.002005    0.004760 Ang=   0.76 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09112089     A.U. after   10 cycles
            NFock= 10  Conv=0.69D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12344 LenP2D=   47349.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000012218    0.000025131    0.000172921
      3        6          -0.000076224   -0.000005012   -0.000176031
      4        6          -0.000052936    0.000251275   -0.000031342
      5        7           0.000089808   -0.000070155   -0.000018822
      6        6           0.000262442    0.000080879    0.000091878
      7        7          -0.000513736   -0.000490517   -0.000147947
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000135278    0.000104226   -0.000089826
     10        6           0.000373829   -0.000220940   -0.000311203
     11        6          -0.000140178   -0.000036823   -0.000060988
     12        7          -0.000104808    0.000179955    0.000098521
     13        6          -0.000042411    0.000080105    0.000039180
     14        7          -0.000215123   -0.000241123    0.000016398
     15        1           0.000058652   -0.000040126    0.000052342
     16        1           0.000078313   -0.000044090   -0.000013819
     17        1           0.000038099   -0.000034004    0.000016727
     18        1          -0.000054240    0.000005443   -0.000011512
     19        1           0.000025528    0.000034184    0.000026002
     20        1          -0.000018373   -0.000008118   -0.000005982
     21        1          -0.000024327    0.000003701    0.000003911
     22        1          -0.000000685   -0.000013523   -0.000023776
     23        1           0.000010730   -0.000018021    0.000054310
     24        1           0.000073234    0.000104755   -0.000064632
     25        1          -0.000029621    0.000031423    0.000031542
     26        1          -0.000095341    0.000058672   -0.000030586
     27        1          -0.000007244   -0.000108094    0.000089192
     28        1           0.000025978   -0.000070139   -0.000043915
     29        1           0.000016265   -0.000000546    0.000028344
     30        1           0.000006212   -0.000006207    0.000092485
     31        8          -0.000562998   -0.000345057   -0.000218525
     32        1           0.000152647    0.000204928   -0.000176835
     33        1           0.000192647   -0.000032024    0.000037556
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000033478   -0.000013868   -0.000001408
     36        1          -0.000009456   -0.000015511    0.000004663
     37        1          -0.000019808   -0.000016074    0.000023084
     38        6           0.000311698    0.000070849   -0.000008076
     39        1           0.000008561    0.000006221   -0.000000673
     40        1          -0.000018360   -0.000017909    0.000052725
     41        6          -0.000605534   -0.000117236   -0.000165880
     42        1           0.000101969    0.000036462   -0.000062479
     43        1          -0.000062563    0.000023946   -0.000015110
     44        6           0.000357458    0.000106482   -0.000024578
     45        8           0.000007744   -0.000407721    0.000080908
     46        7          -0.000167750   -0.000092504   -0.000088360
     47        1           0.000030449    0.000035201   -0.000012135
     48        1           0.000011334    0.000031268   -0.000026280
     49       30           0.000661354    0.000857113    0.000737778
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000857113 RMS     0.000177104

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000573718 RMS     0.000101924
 Search for a local minimum.
 Step number  40 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     40
 DE= -3.28D-05 DEPred=-1.80D-05 R= 1.82D+00
 TightC=F SS=  1.41D+00  RLast= 3.15D-01 DXNew= 2.1213D+00 9.4545D-01
 Trust test= 1.82D+00 RLast= 3.15D-01 DXMaxT set to 1.26D+00
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00004   0.00066   0.00120   0.00176   0.00232
     Eigenvalues ---    0.00239   0.00240   0.00290   0.00608   0.00633
     Eigenvalues ---    0.00780   0.01174   0.01511   0.01576   0.01725
     Eigenvalues ---    0.01901   0.01940   0.02000   0.02086   0.02106
     Eigenvalues ---    0.02271   0.02302   0.02447   0.02533   0.03168
     Eigenvalues ---    0.03443   0.03648   0.03707   0.03734   0.04008
     Eigenvalues ---    0.04043   0.04157   0.04468   0.04755   0.04861
     Eigenvalues ---    0.04990   0.05266   0.05335   0.05347   0.05358
     Eigenvalues ---    0.05366   0.05452   0.05492   0.05548   0.05610
     Eigenvalues ---    0.06481   0.07286   0.08091   0.09380   0.09549
     Eigenvalues ---    0.09611   0.11349   0.11922   0.12090   0.12501
     Eigenvalues ---    0.13007   0.13048   0.13172   0.14488   0.15021
     Eigenvalues ---    0.15472   0.15825   0.15973   0.15974   0.15997
     Eigenvalues ---    0.16001   0.16001   0.16004   0.16010   0.16013
     Eigenvalues ---    0.16016   0.16038   0.16046   0.16063   0.16093
     Eigenvalues ---    0.16123   0.16314   0.16404   0.16581   0.17182
     Eigenvalues ---    0.20763   0.21571   0.22184   0.22591   0.23171
     Eigenvalues ---    0.23468   0.23878   0.24258   0.25002   0.25421
     Eigenvalues ---    0.25681   0.27365   0.27555   0.27655   0.28481
     Eigenvalues ---    0.30198   0.30550   0.32200   0.32456   0.33474
     Eigenvalues ---    0.33654   0.33842   0.33871   0.33906   0.33947
     Eigenvalues ---    0.33967   0.33991   0.34047   0.34087   0.34149
     Eigenvalues ---    0.34166   0.34176   0.34207   0.34236   0.34320
     Eigenvalues ---    0.35978   0.36259   0.36379   0.36436   0.39172
     Eigenvalues ---    0.39905   0.42356   0.42763   0.43411   0.44959
     Eigenvalues ---    0.45089   0.45175   0.45189   0.45571   0.49841
     Eigenvalues ---    0.50855   0.51396   0.51497   0.53368   0.53630
     Eigenvalues ---    0.56314   0.63238   0.719291000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   4.14D-05 Eigenvector:
                         D109      D107      D111      D110      D108
   1                    0.41502   0.40794   0.38822   0.37990   0.37282
                         D112       D88       D11       D10       D13
   1                    0.35310  -0.08699  -0.08532  -0.08448  -0.08129
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    40   39   38   37   36
 RFO step:  Lambda=-5.47933406D-06.
 DidBck=T Rises=F RFO-DIIS coefs:   -0.75696    7.30626   -4.10443   -5.92229    4.47742
 Iteration  1 RMS(Cart)=  0.01120721 RMS(Int)=  0.00011653
 Iteration  2 RMS(Cart)=  0.00012720 RMS(Int)=  0.00007315
 New curvilinear step failed, DQL= 2.76D-06 SP=-1.17D-02.
 ITry= 1 IFail=1 DXMaxC= 8.21D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01337715 RMS(Int)=  0.00016075
 Iteration  2 RMS(Cart)=  0.00019060 RMS(Int)=  0.00007346
 New curvilinear step failed, DQL= 2.63D-06 SP=-2.30D-02.
 ITry= 2 IFail=1 DXMaxC= 9.79D-02 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01592760 RMS(Int)=  0.00022176
 Iteration  2 RMS(Cart)=  0.00027076 RMS(Int)=  0.00007416
 New curvilinear step failed, DQL= 2.84D-06 SP=-3.77D-02.
 ITry= 3 IFail=1 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01870150 RMS(Int)=  0.00029821
 Iteration  2 RMS(Cart)=  0.00036796 RMS(Int)=  0.00007527
 New curvilinear step failed, DQL= 3.22D-06 SP=-5.48D-02.
 ITry= 4 IFail=1 DXMaxC= 1.29D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02161088 RMS(Int)=  0.00038921
 Iteration  2 RMS(Cart)=  0.00048250 RMS(Int)=  0.00007679
 New curvilinear step failed, DQL= 3.77D-06 SP=-7.34D-02.
 ITry= 5 IFail=1 DXMaxC= 1.45D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02460560 RMS(Int)=  0.00049424
 Iteration  2 RMS(Cart)=  0.00061466 RMS(Int)=  0.00007871
 New curvilinear step failed, DQL= 4.59D-06 SP=-8.99D-02.
 ITry= 6 IFail=1 DXMaxC= 1.61D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02765563 RMS(Int)=  0.00061296
 Iteration  2 RMS(Cart)=  0.00076457 RMS(Int)=  0.00008105
 New curvilinear step failed, DQL= 5.81D-06 SP=-1.01D-01.
 ITry= 7 IFail=1 DXMaxC= 1.76D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03074256 RMS(Int)=  0.00074517
 Iteration  2 RMS(Cart)=  0.00093264 RMS(Int)=  0.00008382
 New curvilinear step failed, DQL= 7.64D-06 SP=-1.05D-01.
 ITry= 8 IFail=1 DXMaxC= 1.92D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03385390 RMS(Int)=  0.00089067
 Iteration  2 RMS(Cart)=  0.00111891 RMS(Int)=  0.00008702
 New curvilinear step failed, DQL= 1.02D-05 SP=-1.03D-01.
 ITry= 9 IFail=1 DXMaxC= 2.08D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.03698134 RMS(Int)=  0.00104933
 Iteration  2 RMS(Cart)=  0.00132365 RMS(Int)=  0.00009066
 New curvilinear step failed, DQL= 1.37D-05 SP=-9.67D-02.
 ITry=10 IFail=1 DXMaxC= 2.23D-01 DCOld= 1.00D+10 DXMaxT= 1.26D+00 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00224354 RMS(Int)=  0.00309670 XScale=  5.00044509
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00224348 RMS(Int)=  0.00232288 XScale=  2.50003934
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00224324 RMS(Int)=  0.00154945 XScale=  1.66659442
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00224270 RMS(Int)=  0.00077757 XScale=  1.24991214
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00224150 RMS(Int)=  0.00007589 XScale=  0.99997234
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00004626 RMS(Int)=  0.00006849 XScale=  1.00008474
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000022 RMS(Int)=  0.00006849 XScale=  1.00010038
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000862 RMS(Int)=  0.00001031 XScale=  5.05368368
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67620   0.00016  -0.00002   0.00000  -0.00001  -7.67621
    Y1        6.25071  -0.00002   0.00001   0.00000   0.00000   6.25072
    Z1        3.45363   0.00011   0.00000   0.00000   0.00000   3.45363
    X8        7.77060   0.00006  -0.00001   0.00000  -0.00007   7.77053
    Y8        4.32171  -0.00003  -0.00002   0.00000  -0.00007   4.32164
    Z8        4.84353  -0.00008   0.00000   0.00000   0.00000   4.84353
   X34       -5.43849  -0.00003   0.00003   0.00000   0.00008  -5.43841
   Y34       -6.71216  -0.00009   0.00001   0.00000   0.00006  -6.71210
   Z34        4.72043  -0.00012   0.00000   0.00000   0.00000   4.72043
    R1        2.93114  -0.00010   0.00019  -0.00023  -0.00003   2.93111
    R2        2.07103   0.00009  -0.00020   0.00010  -0.00009   2.07093
    R3        2.06908  -0.00009   0.00016   0.00002   0.00017   2.06925
    R4        2.07556  -0.00002  -0.00004  -0.00001  -0.00005   2.07552
    R5        2.84143   0.00003   0.00036  -0.00076  -0.00040   2.84103
    R6        2.06993   0.00002   0.00011  -0.00009   0.00002   2.06994
    R7        2.07738  -0.00001  -0.00021   0.00021   0.00001   2.07739
    R8        2.61825  -0.00004  -0.00022   0.00011  -0.00010   2.61815
    R9        2.65175   0.00004   0.00052  -0.00007   0.00044   2.65219
   R10        2.66392   0.00003  -0.00010   0.00020   0.00011   2.66403
   R11        2.03672   0.00002  -0.00011   0.00021   0.00010   2.03682
   R12        2.57513  -0.00004   0.00004  -0.00010  -0.00007   2.57506
   R13        1.91704   0.00001  -0.00004   0.00016   0.00012   1.91716
   R14        2.55124   0.00006   0.00008   0.00006   0.00014   2.55138
   R15        2.03821   0.00000  -0.00004   0.00009   0.00005   2.03826
   R16        3.83664  -0.00005  -0.00149   0.00102  -0.00047   3.83616
   R17        2.91607   0.00014  -0.00023   0.00049   0.00026   2.91633
   R18        2.07332  -0.00004  -0.00060   0.00076   0.00016   2.07348
   R19        2.07335  -0.00014  -0.00066   0.00092   0.00026   2.07361
   R20        2.06804   0.00001   0.00018   0.00001   0.00019   2.06823
   R21        2.84448   0.00015  -0.00025   0.00023   0.00005   2.84454
   R22        2.07833  -0.00011  -0.00032   0.00070   0.00038   2.07870
   R23        2.07848  -0.00012  -0.00033   0.00057   0.00024   2.07872
   R24        2.61700   0.00025  -0.00002  -0.00014  -0.00005   2.61695
   R25        2.65530  -0.00029  -0.00024   0.00042   0.00016   2.65547
   R26        2.66729  -0.00007  -0.00046   0.00044   0.00006   2.66736
   R27        2.03607  -0.00007  -0.00030   0.00052   0.00022   2.03629
   R28        2.57625   0.00001   0.00021  -0.00011   0.00006   2.57631
   R29        1.91791   0.00001  -0.00005   0.00012   0.00007   1.91798
   R30        2.54900  -0.00003  -0.00030   0.00047   0.00015   2.54916
   R31        2.03797  -0.00008  -0.00028   0.00047   0.00019   2.03817
   R32        3.83316  -0.00010   0.00038  -0.00033   0.00012   3.83328
   R33        1.84659  -0.00014  -0.00004   0.00020   0.00015   1.84674
   R34        1.84531  -0.00003  -0.00012   0.00033   0.00021   1.84552
   R35        3.90453   0.00037   0.00102  -0.00120  -0.00019   3.90434
   R36        2.07355  -0.00001  -0.00011   0.00023   0.00011   2.07366
   R37        2.07459  -0.00001  -0.00017   0.00019   0.00001   2.07460
   R38        2.06985   0.00003   0.00021  -0.00003   0.00018   2.07003
   R39        2.91324   0.00015  -0.00004  -0.00015  -0.00017   2.91307
   R40        2.07668   0.00000  -0.00015   0.00011  -0.00004   2.07664
   R41        2.07721   0.00000  -0.00005   0.00016   0.00011   2.07732
   R42        2.94943  -0.00026   0.00105  -0.00051   0.00064   2.95007
   R43        2.07728   0.00001  -0.00110   0.00099  -0.00010   2.07718
   R44        2.06931   0.00002   0.00019  -0.00021  -0.00002   2.06929
   R45        2.86574   0.00005  -0.00082   0.00070  -0.00011   2.86563
   R46        2.44170  -0.00019  -0.00031   0.00018  -0.00004   2.44166
   R47        2.54006   0.00007   0.00040  -0.00028   0.00012   2.54017
   R48        3.73986   0.00027  -0.00062   0.00068   0.00015   3.74000
   R49        1.91808   0.00002   0.00009  -0.00012  -0.00004   1.91804
   R50        1.91634  -0.00004   0.00004   0.00003   0.00008   1.91641
    A1        1.94631  -0.00002  -0.00040   0.00019  -0.00020   1.94611
    A2        1.91446   0.00000   0.00009  -0.00049  -0.00040   1.91406
    A3        1.95806   0.00001   0.00022   0.00054   0.00076   1.95883
    A4        1.88459   0.00000   0.00009  -0.00001   0.00008   1.88466
    A5        1.89105  -0.00002  -0.00002  -0.00021  -0.00023   1.89082
    A6        1.86621   0.00002   0.00003  -0.00005  -0.00002   1.86619
    A7        1.98153  -0.00010   0.00047  -0.00005   0.00041   1.98195
    A8        1.91359  -0.00002  -0.00063   0.00021  -0.00041   1.91317
    A9        1.90986   0.00004   0.00003   0.00047   0.00050   1.91036
   A10        1.88717   0.00007   0.00017  -0.00065  -0.00048   1.88668
   A11        1.91216   0.00002  -0.00004  -0.00012  -0.00016   1.91200
   A12        1.85519  -0.00001  -0.00003   0.00015   0.00012   1.85531
   A13        2.30775   0.00003   0.00026  -0.00036  -0.00008   2.30767
   A14        2.14830  -0.00001   0.00006  -0.00008  -0.00004   2.14826
   A15        1.82714  -0.00002  -0.00032   0.00044   0.00012   1.82726
   A16        1.91347   0.00001   0.00019  -0.00014   0.00004   1.91350
   A17        2.23483  -0.00001   0.00010   0.00007   0.00017   2.23500
   A18        2.13484   0.00001  -0.00028   0.00006  -0.00021   2.13463
   A19        1.91312   0.00005   0.00029  -0.00057  -0.00029   1.91283
   A20        2.18183  -0.00005  -0.00011   0.00056   0.00045   2.18228
   A21        2.18820   0.00000  -0.00017   0.00001  -0.00017   2.18804
   A22        1.91088  -0.00004  -0.00038   0.00065   0.00027   1.91115
   A23        2.16733   0.00004   0.00024  -0.00036  -0.00012   2.16721
   A24        2.20497   0.00000   0.00014  -0.00028  -0.00014   2.20483
   A25        1.86017   0.00001   0.00023  -0.00037  -0.00014   1.86004
   A26        2.20325   0.00052   0.00071  -0.00249  -0.00175   2.20150
   A27        2.21966  -0.00053  -0.00104   0.00292   0.00184   2.22150
   A28        1.94520   0.00005  -0.00016   0.00009  -0.00008   1.94513
   A29        1.94619   0.00000   0.00024  -0.00022   0.00002   1.94621
   A30        1.91610   0.00006   0.00021  -0.00052  -0.00031   1.91579
   A31        1.89951  -0.00003   0.00041  -0.00007   0.00034   1.89985
   A32        1.87752  -0.00005  -0.00003   0.00032   0.00029   1.87782
   A33        1.87676  -0.00003  -0.00071   0.00045  -0.00026   1.87650
   A34        1.97364   0.00011  -0.00037  -0.00031  -0.00053   1.97311
   A35        1.90907   0.00000   0.00013   0.00003   0.00014   1.90921
   A36        1.90882  -0.00006   0.00026  -0.00016   0.00003   1.90884
   A37        1.90655  -0.00006  -0.00034   0.00042   0.00004   1.90659
   A38        1.90516   0.00001   0.00038   0.00001   0.00035   1.90550
   A39        1.85696   0.00000  -0.00005   0.00003   0.00000   1.85697
   A40        2.30861  -0.00002  -0.00045  -0.00054  -0.00082   2.30779
   A41        2.14819   0.00005   0.00051   0.00045   0.00080   2.14899
   A42        1.82639  -0.00003  -0.00006   0.00009   0.00002   1.82641
   A43        1.91316   0.00004   0.00038  -0.00051  -0.00016   1.91300
   A44        2.23613   0.00001  -0.00007   0.00006   0.00001   2.23614
   A45        2.13381  -0.00005  -0.00031   0.00043   0.00014   2.13395
   A46        1.91362   0.00001  -0.00038   0.00053   0.00018   1.91380
   A47        2.18324  -0.00003   0.00009  -0.00005   0.00003   2.18327
   A48        2.18632   0.00002   0.00029  -0.00048  -0.00021   2.18611
   A49        1.91021   0.00012   0.00045  -0.00084  -0.00035   1.90986
   A50        2.16828  -0.00007  -0.00029   0.00047   0.00016   2.16844
   A51        2.20469  -0.00005  -0.00016   0.00037   0.00019   2.20488
   A52        1.86140  -0.00013  -0.00040   0.00073   0.00031   1.86171
   A53        2.16286   0.00019  -0.00012  -0.00092  -0.00079   2.16207
   A54        2.25863  -0.00006   0.00056   0.00020   0.00057   2.25920
   A55        1.94714  -0.00014  -0.00050  -0.00001  -0.00051   1.94663
   A56        2.07567   0.00035  -0.00102   0.00114   0.00012   2.07579
   A57        2.24508  -0.00018   0.00282  -0.00274   0.00008   2.24516
   A58        1.88471   0.00000  -0.00021   0.00026   0.00004   1.88476
   A59        1.87888  -0.00003  -0.00035   0.00042   0.00007   1.87895
   A60        1.94459   0.00001  -0.00036   0.00005  -0.00031   1.94428
   A61        1.88008  -0.00001  -0.00007  -0.00020  -0.00027   1.87982
   A62        1.94589   0.00001   0.00124  -0.00075   0.00048   1.94638
   A63        1.92702   0.00002  -0.00029   0.00026  -0.00004   1.92698
   A64        1.91958   0.00001   0.00029   0.00001   0.00026   1.91984
   A65        1.90314  -0.00001   0.00245  -0.00193   0.00044   1.90358
   A66        1.94434  -0.00005  -0.00055   0.00031  -0.00004   1.94430
   A67        1.86123   0.00000   0.00092  -0.00113  -0.00018   1.86105
   A68        1.91241   0.00000  -0.00069   0.00031  -0.00044   1.91197
   A69        1.92131   0.00005  -0.00235   0.00237  -0.00004   1.92127
   A70        1.90019  -0.00009  -0.00091   0.00069  -0.00016   1.90003
   A71        1.91625  -0.00017  -0.00022   0.00063   0.00049   1.91674
   A72        1.98246   0.00057  -0.00623   0.00442  -0.00205   1.98041
   A73        1.87304   0.00008   0.00137  -0.00090   0.00044   1.87348
   A74        1.90049  -0.00024   0.00386  -0.00336   0.00057   1.90106
   A75        1.88831  -0.00018   0.00261  -0.00181   0.00085   1.88916
   A76        2.13933  -0.00022  -0.00049   0.00149   0.00137   2.14070
   A77        2.06488   0.00021  -0.00052  -0.00062  -0.00134   2.06353
   A78        2.07895   0.00001   0.00103  -0.00084  -0.00003   2.07892
   A79        2.11015  -0.00005   0.00020  -0.00012   0.00007   2.11022
   A80        2.11683   0.00003  -0.00011  -0.00006  -0.00018   2.11665
   A81        2.05616   0.00002  -0.00010   0.00020   0.00009   2.05625
   A82        1.92606   0.00011   0.00042   0.00034   0.00061   1.92667
   A83        1.92461  -0.00004  -0.00326   0.00336   0.00016   1.92477
   A84        2.04154  -0.00008   0.00839  -0.00706   0.00130   2.04284
   A85        1.90135  -0.00006   0.00293  -0.00237   0.00049   1.90185
   A86        2.03444   0.00011  -0.00702   0.00378  -0.00306   2.03138
   A87        1.60471  -0.00008  -0.00200   0.00274   0.00065   1.60536
   A88        2.81334   0.00011  -0.00520   0.00281  -0.00197   2.81138
   A89        3.53222   0.00016  -0.00940   0.00812  -0.00163   3.53059
    D1       -1.01369   0.00000   0.00123  -0.00044   0.00079  -1.01290
    D2        1.09897   0.00001   0.00131  -0.00116   0.00015   1.09912
    D3        3.12732   0.00001   0.00093  -0.00059   0.00034   3.12767
    D4       -3.10056   0.00001   0.00132  -0.00022   0.00109  -3.09947
    D5       -0.98790   0.00002   0.00139  -0.00095   0.00045  -0.98746
    D6        1.04045   0.00002   0.00102  -0.00038   0.00064   1.04109
    D7        1.11128  -0.00003   0.00108  -0.00018   0.00090   1.11217
    D8       -3.05925  -0.00002   0.00116  -0.00091   0.00025  -3.05900
    D9       -1.03089  -0.00002   0.00078  -0.00033   0.00045  -1.03045
   D10        2.19779  -0.00010  -0.00961   0.00225  -0.00736   2.19043
   D11       -0.94301  -0.00004  -0.00845  -0.00008  -0.00852  -0.95153
   D12        0.07036  -0.00006  -0.00924   0.00249  -0.00676   0.06361
   D13       -3.07044   0.00000  -0.00808   0.00016  -0.00791  -3.07835
   D14       -1.94450  -0.00010  -0.00927   0.00273  -0.00655  -1.95104
   D15        1.19789  -0.00004  -0.00811   0.00040  -0.00770   1.19018
   D16       -3.13872   0.00010   0.00084  -0.00181  -0.00097  -3.13969
   D17        0.01337   0.00002   0.00009  -0.00051  -0.00044   0.01293
   D18        0.00218   0.00005  -0.00017   0.00021   0.00003   0.00222
   D19       -3.12891  -0.00003  -0.00092   0.00151   0.00056  -3.12835
   D20        3.13922  -0.00006  -0.00023   0.00071   0.00049   3.13970
   D21        0.00519  -0.00004  -0.00054   0.00164   0.00109   0.00628
   D22       -0.00177  -0.00002   0.00067  -0.00107  -0.00040  -0.00217
   D23       -3.13580   0.00000   0.00036  -0.00015   0.00020  -3.13559
   D24       -0.00183  -0.00006  -0.00038   0.00072   0.00034  -0.00149
   D25       -3.12863  -0.00010   0.00645  -0.00327   0.00309  -3.12554
   D26        3.12998   0.00001   0.00032  -0.00049  -0.00015   3.12983
   D27        0.00318  -0.00003   0.00714  -0.00448   0.00260   0.00577
   D28        0.00069  -0.00002  -0.00094   0.00158   0.00064   0.00133
   D29       -3.13981   0.00002  -0.00033   0.00078   0.00042  -3.13938
   D30        3.13468  -0.00004  -0.00062   0.00065   0.00003   3.13472
   D31       -0.00582   0.00000  -0.00001  -0.00015  -0.00018  -0.00599
   D32        0.00068   0.00005   0.00080  -0.00139  -0.00060   0.00008
   D33        3.12729   0.00010  -0.00591   0.00258  -0.00342   3.12388
   D34        3.14115   0.00001   0.00017  -0.00057  -0.00038   3.14077
   D35       -0.01542   0.00005  -0.00654   0.00341  -0.00320  -0.01862
   D36       -2.52857  -0.00016  -0.00202   0.00367   0.00161  -2.52696
   D37        1.65319  -0.00012  -0.00373   0.00424   0.00050   1.65368
   D38       -0.14817   0.00005  -0.00346   0.00235  -0.00105  -0.14922
   D39        0.63082  -0.00021   0.00607  -0.00108   0.00494   0.63576
   D40       -1.47061  -0.00017   0.00435  -0.00052   0.00383  -1.46678
   D41        3.01122   0.00000   0.00463  -0.00241   0.00228   3.01350
   D42       -1.06136  -0.00001   0.00205  -0.00154   0.00052  -1.06084
   D43        3.09291  -0.00001   0.00264  -0.00189   0.00073   3.09364
   D44        1.06558   0.00003   0.00248  -0.00185   0.00063   1.06621
   D45        1.06529  -0.00002   0.00264  -0.00173   0.00092   1.06621
   D46       -1.06362  -0.00001   0.00322  -0.00207   0.00113  -1.06250
   D47       -3.09096   0.00002   0.00306  -0.00204   0.00103  -3.08993
   D48       -3.13979  -0.00001   0.00205  -0.00165   0.00041  -3.13939
   D49        1.01448  -0.00001   0.00263  -0.00200   0.00062   1.01509
   D50       -1.01286   0.00002   0.00247  -0.00196   0.00052  -1.01234
   D51       -0.03093  -0.00005   0.00638  -0.01336  -0.00701  -0.03794
   D52        3.10940  -0.00008   0.00798  -0.01090  -0.00297   3.10643
   D53        2.09940  -0.00003   0.00606  -0.01323  -0.00716   2.09224
   D54       -1.04346  -0.00005   0.00766  -0.01077  -0.00312  -1.04658
   D55       -2.15992  -0.00005   0.00602  -0.01295  -0.00694  -2.16686
   D56        0.98041  -0.00008   0.00763  -0.01049  -0.00290   0.97751
   D57        3.14007  -0.00009   0.00088   0.00295   0.00377  -3.13934
   D58       -0.01536  -0.00001   0.00137   0.00174   0.00310  -0.01227
   D59       -0.00042  -0.00007  -0.00050   0.00082   0.00027  -0.00016
   D60        3.12732   0.00001  -0.00001  -0.00039  -0.00040   3.12692
   D61       -3.14085   0.00007  -0.00147  -0.00153  -0.00294   3.13940
   D62       -0.00268   0.00004  -0.00148  -0.00177  -0.00322  -0.00590
   D63       -0.00022   0.00005  -0.00024   0.00035   0.00016  -0.00007
   D64        3.13794   0.00001  -0.00024   0.00011  -0.00013   3.13781
   D65        0.00092   0.00007   0.00106  -0.00170  -0.00060   0.00032
   D66        3.11839   0.00015   0.00437  -0.00131   0.00311   3.12151
   D67       -3.12779  -0.00001   0.00061  -0.00057   0.00003  -3.12777
   D68       -0.01032   0.00008   0.00392  -0.00018   0.00374  -0.00658
   D69        0.00082  -0.00001   0.00093  -0.00145  -0.00054   0.00028
   D70        3.14006  -0.00003  -0.00139   0.00054  -0.00090   3.13916
   D71       -3.13734   0.00003   0.00093  -0.00121  -0.00026  -3.13760
   D72        0.00190   0.00000  -0.00139   0.00078  -0.00061   0.00128
   D73       -0.00105  -0.00003  -0.00120   0.00190   0.00069  -0.00036
   D74       -3.11674  -0.00013  -0.00469   0.00151  -0.00327  -3.12001
   D75       -3.14023  -0.00001   0.00117  -0.00014   0.00106  -3.13917
   D76        0.02727  -0.00011  -0.00231  -0.00053  -0.00291   0.02436
   D77        0.51754  -0.00009  -0.01462   0.00901  -0.00566   0.51188
   D78        2.63286  -0.00011  -0.01657   0.01186  -0.00476   2.62810
   D79       -1.86626  -0.00020  -0.02045   0.01551  -0.00509  -1.87135
   D80       -2.65396   0.00002  -0.01056   0.00949  -0.00107  -2.65503
   D81       -0.53864  -0.00001  -0.01252   0.01234  -0.00017  -0.53881
   D82        1.24542  -0.00009  -0.01639   0.01600  -0.00050   1.24492
   D83       -2.06391   0.00002   0.00238  -0.00720  -0.00485  -2.06875
   D84        2.10307  -0.00005   0.00211  -0.00820  -0.00602   2.09706
   D85        0.02623  -0.00012   0.00983  -0.01287  -0.00309   0.02314
   D86        0.87364   0.00017   0.01088  -0.01778  -0.00693   0.86671
   D87       -1.24257   0.00010   0.01061  -0.01878  -0.00810  -1.25067
   D88        2.96377   0.00003   0.01833  -0.02345  -0.00517   2.95861
   D89        3.10731  -0.00001  -0.00114   0.00235   0.00119   3.10850
   D90        1.07215  -0.00001  -0.00384   0.00483   0.00100   1.07315
   D91       -1.05188  -0.00003  -0.00218   0.00296   0.00078  -1.05110
   D92       -1.06883   0.00001  -0.00081   0.00219   0.00137  -1.06746
   D93       -3.10400   0.00001  -0.00350   0.00467   0.00118  -3.10282
   D94        1.05516  -0.00001  -0.00184   0.00280   0.00096   1.05612
   D95        1.02043   0.00001  -0.00028   0.00162   0.00132   1.02175
   D96       -1.01474   0.00001  -0.00298   0.00410   0.00113  -1.01361
   D97       -3.13877  -0.00001  -0.00132   0.00223   0.00091  -3.13786
   D98        1.06444  -0.00001  -0.01910   0.00783  -0.01126   1.05318
   D99       -0.98137   0.00004  -0.02010   0.00815  -0.01197  -0.99335
   D100      -3.09806   0.00000  -0.01896   0.00699  -0.01202  -3.11008
   D101      -3.09061  -0.00002  -0.01956   0.00826  -0.01126  -3.10187
   D102       1.14677   0.00003  -0.02056   0.00858  -0.01197   1.13479
   D103      -0.96992  -0.00001  -0.01942   0.00742  -0.01202  -0.98194
   D104      -1.04901   0.00001  -0.02023   0.00846  -0.01176  -1.06077
   D105      -3.09482   0.00006  -0.02123   0.00878  -0.01248  -3.10730
   D106       1.07168   0.00002  -0.02009   0.00762  -0.01252   1.05915
   D107       2.10308   0.00004  -0.08696   0.07008  -0.01685   2.08623
   D108      -1.03006   0.00004  -0.08178   0.06558  -0.01614  -1.04620
   D109      -2.05959   0.00013  -0.08948   0.07150  -0.01802  -2.07761
   D110       1.09046   0.00014  -0.08429   0.06700  -0.01731   1.07315
   D111      -0.02917   0.00000  -0.08439   0.06765  -0.01673  -0.04590
   D112       3.12088   0.00001  -0.07921   0.06315  -0.01602   3.10486
   D113      -0.72848  -0.00008  -0.00243   0.00214  -0.00029  -0.72876
   D114       1.45655   0.00013  -0.00045  -0.00102  -0.00120   1.45535
   D115      -2.78840   0.00006  -0.00312   0.00119  -0.00186  -2.79026
   D116       2.52203  -0.00016  -0.00113   0.00173   0.00051   2.52254
   D117      -1.57613   0.00006   0.00085  -0.00143  -0.00041  -1.57654
   D118       0.46210  -0.00001  -0.00183   0.00077  -0.00107   0.46104
   D119      -3.13885   0.00001  -0.01073   0.00899  -0.00175  -3.14061
   D120       0.01295   0.00000  -0.00712   0.00717   0.00004   0.01298
   D121       0.01090   0.00002  -0.00572   0.00463  -0.00107   0.00982
   D122      -3.12049   0.00001  -0.00210   0.00281   0.00072  -3.11977
         Item               Value     Threshold  Converged?
 Maximum Force            0.000578     0.000450     NO 
 RMS     Force            0.000102     0.000300     YES
 Maximum Displacement     0.082123     0.001800     NO 
 RMS     Displacement     0.011212     0.001200     NO 
 Predicted change in Energy=-3.263540D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062076    3.307737    1.827584
      2          6           0       -4.098347    2.511284    0.497101
      3          6           0       -2.735480    2.145350   -0.021475
      4          6           0       -2.171080    0.932279   -0.381227
      5          7           0       -1.720681    3.089467   -0.241890
      6          6           0       -0.605265    2.461027   -0.708530
      7          7           0       -0.842796    1.135643   -0.807461
      8          6           0        4.111989    2.286912    2.563083
      9          6           0        4.909919    1.570679    1.453149
     10          6           0        4.029335    0.932570    0.412377
     11          6           0        2.653310    0.837129    0.289067
     12          7           0        4.534407    0.260976   -0.713892
     13          6           0        3.501218   -0.210047   -1.468420
     14          7           0        2.331364    0.123887   -0.885660
     15          1           0       -3.543251    2.750142    2.615546
     16          1           0       -5.084269    3.502673    2.168396
     17          1           0       -3.571166    4.283700    1.714438
     18          1           0       -4.668595    1.586648    0.637436
     19          1           0       -4.637247    3.093708   -0.263717
     20          1           0       -2.629050   -0.043346   -0.368728
     21          1           0       -1.805286    4.085987   -0.071488
     22          1           0        0.316127    2.965122   -0.954109
     23          1           0        3.493429    3.095745    2.154303
     24          1           0        3.466057    1.587905    3.109199
     25          1           0        4.802077    2.731719    3.286800
     26          1           0        5.553535    0.801274    1.904568
     27          1           0        5.582789    2.290972    0.964834
     28          1           0        1.897702    1.214614    0.958167
     29          1           0        5.518970    0.147670   -0.932808
     30          1           0        3.622847   -0.760339   -2.388016
     31          8           0        0.376235   -0.410968   -3.531291
     32          1           0        0.091589   -1.246554   -3.950573
     33          1           0        0.447822    0.311592   -4.184390
     34          6           0       -2.877884   -3.551888    2.497946
     35          1           0       -2.222246   -4.110096    3.178160
     36          1           0       -2.883636   -2.501838    2.818249
     37          1           0       -3.893757   -3.943032    2.620156
     38          6           0       -2.419933   -3.693655    1.032853
     39          1           0       -3.110575   -3.154730    0.369396
     40          1           0       -2.467206   -4.752895    0.742735
     41          6           0       -0.971137   -3.147468    0.833528
     42          1           0       -0.284123   -3.721203    1.471549
     43          1           0       -0.920598   -2.102394    1.156545
     44          6           0       -0.488912   -3.224395   -0.602121
     45          8           0       -0.147216   -2.178681   -1.279743
     46          7           0       -0.427570   -4.432437   -1.188423
     47          1           0       -0.109983   -4.530995   -2.147389
     48          1           0       -0.705711   -5.272662   -0.693342
     49         30           0        0.434662   -0.296539   -1.469202
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551077   0.000000
     3  C    2.555390   1.503407   0.000000
     4  C    3.754666   2.641794   1.385464   0.000000
     5  N    3.132490   2.556110   1.403481   2.208107   0.000000
     6  C    4.370165   3.695632   2.260424   2.212685   1.362661
     7  N    4.693104   3.767345   2.284631   1.409742   2.215397
     8  C    8.270332   8.469253   7.320370   7.069721   6.521657
     9  C    9.146271   9.107559   7.807490   7.342551   7.010330
    10  C    8.550741   8.280020   6.886348   6.250997   6.175998
    11  C    7.318972   6.959234   5.554002   4.871662   4.948408
    12  N    9.467913   9.003046   7.541987   6.747213   6.881081
    13  C    8.968939   8.307966   6.821873   5.887433   6.297571
    14  N    7.640332   6.996633   5.523228   4.602169   5.062428
    15  H    1.095891   2.202952   2.823499   3.764057   3.406148
    16  H    1.095002   2.179018   3.486354   4.646952   4.158598
    17  H    1.098316   2.213885   2.878247   4.193337   2.945795
    18  H    2.178638   1.095367   2.117368   2.775510   3.423723
    19  H    2.179489   1.099306   2.138874   3.281397   2.916651
    20  H    4.255245   3.071585   2.218627   1.077839   3.264314
    21  H    3.050451   2.839210   2.152634   3.189924   1.014518
    22  H    5.198448   4.669000   3.294562   3.262950   2.161320
    23  H    7.565537   7.792495   6.666076   6.572378   5.738355
    24  H    7.827717   8.055798   6.969285   6.662599   6.355056
    25  H    9.001907   9.329982   8.252472   8.081914   7.424689
    26  H    9.937216   9.902723   8.615333   8.056780   7.921952
    27  H    9.736610   9.694932   8.377805   7.986265   7.445432
    28  H    6.376207   6.151954   4.826215   4.292864   4.248283
    29  H   10.459553  10.006203   8.541500   7.749628   7.845004
    30  H    9.663260   8.868160   7.380507   6.360956   6.926771
    31  O    7.889545   6.692487   5.341942   4.268024   5.241208
    32  H    8.448763   7.173472   5.910596   4.754704   5.986629
    33  H    8.090730   6.886411   5.552112   4.659180   5.287940
    34  C    6.993294   6.500383   6.231075   5.375590   7.276910
    35  H    7.761010   7.385832   7.044975   6.172309   7.986364
    36  H    6.010101   5.656382   5.448151   4.747373   6.479168
    37  H    7.295901   6.797605   6.737078   5.978677   7.897444
    38  C    7.235173   6.450223   5.941815   4.843637   6.937195
    39  H    6.692918   5.752888   5.327694   4.260249   6.426155
    40  H    8.288202   7.449111   6.945630   5.802774   7.939108
    41  C    7.225769   6.474110   5.644277   4.422650   6.373202
    42  H    7.987847   7.371686   6.531058   5.352409   7.168319
    43  H    6.291955   5.640832   4.767060   3.624595   5.436099
    44  C    7.831968   6.865444   5.849648   4.489591   6.442971
    45  O    7.421751   6.384699   5.194189   3.818564   5.595205
    46  N    9.067317   8.033110   7.067921   5.698383   7.690716
    47  H    9.636658   8.514345   7.482402   6.100395   8.018524
    48  H    9.552147   8.574203   7.719992   6.383260   8.435590
    49  Zn   6.639297   5.683167   4.255413   3.079542   4.197241
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350130   0.000000
     8  C    5.743366   6.102121   0.000000
     9  C    5.990228   6.196237   1.543255   0.000000
    10  C    5.007208   5.026619   2.542953   1.505263   0.000000
    11  C    3.774990   3.676172   3.066067   2.643004   1.384832
    12  N    5.590749   5.448679   3.875748   2.559766   1.405212
    13  C    4.957345   4.595455   4.781304   3.700134   2.263157
    14  N    3.757311   3.332425   4.443324   3.769905   2.285164
    15  H    4.445766   4.649306   7.669422   8.613848   8.093304
    16  H    5.424316   5.696372   9.284665  10.204311   9.630514
    17  H    4.241401   4.869728   7.983623   8.908286   8.407916
    18  H    4.368846   4.114350   9.016493   9.613199   8.725392
    19  H    4.105488   4.304363   9.229890   9.819147   8.957526
    20  H    3.237755   2.184767   7.711500   7.922145   6.774705
    21  H    2.118105   3.189447   6.722483   7.331117   6.649884
    22  H    1.078603   2.170623   5.219117   5.370502   4.448198
    23  H    5.039639   5.605077   1.097237   2.196335   2.828572
    24  H    5.649164   5.840460   1.097307   2.197166   2.831888
    25  H    6.728691   7.153672   1.094459   2.172998   3.477984
    26  H    6.893031   6.955570   2.172284   1.100002   2.137068
    27  H    6.412572   6.764907   2.172020   1.100012   2.136278
    28  H    3.255191   3.260983   2.937456   3.073311   2.218398
    29  H    6.550433   6.439245   4.333268   2.844062   2.155135
    30  H    5.574478   5.102438   5.834243   4.673837   3.297481
    31  O    4.144837   3.361144   7.640407   7.023238   5.541007
    32  H    4.974193   4.053034   8.430701   7.768740   6.268155
    33  H    4.220269   3.707884   7.928204   7.299142   5.860301
    34  C    7.183414   6.086070   9.107918   9.379882   8.495272
    35  H    7.803886   6.730961   9.023445   9.279798   8.494722
    36  H    6.500706   5.526488   8.481510   8.898786   8.085329
    37  H    7.931349   6.844696  10.144330  10.453116   9.561442
    38  C    6.648725   5.403354   8.987480   9.034191   7.961157
    39  H    6.243014   4.993507   9.305330   9.371891   8.227161
    40  H    7.590366   6.302118   9.806037   9.742395   8.639369
    41  C    5.828123   4.588502   7.639504   7.565161   6.467519
    42  H    6.563219   5.393974   7.524274   7.415014   6.433146
    43  H    4.939913   3.787909   6.824316   6.897417   5.853770
    44  C    5.687608   4.379193   7.846103   7.507613   6.222871
    45  O    4.697124   3.419301   7.269778   6.863018   5.476015
    46  N    6.912432   5.596522   8.934822   8.456010   7.156107
    47  H    7.155696   5.868833   9.300401   8.682956   7.316892
    48  H    7.734356   6.410786   9.537385   9.109009   7.883412
    49  Zn   3.043721   2.030011   6.037903   5.661675   4.239424
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208259   0.000000
    13  C    2.214563   1.363325   0.000000
    14  N    1.411505   2.213977   1.348955   0.000000
    15  H    6.889810   9.084584   8.664066   7.325760   0.000000
    16  H    8.396852  10.551545  10.036000   8.702589   1.772282
    17  H    7.256351   9.369067   8.963424   7.674921   1.778925
    18  H    7.368408   9.395677   8.626042   7.311561   2.555981
    19  H    7.651794   9.609697   8.865705   7.600539   3.099198
    20  H    5.395485   7.178222   6.230353   4.990079   4.188704
    21  H    5.528485   7.432032   6.968953   5.785584   3.467731
    22  H    3.396508   5.016373   4.526701   3.484033   5.261507
    23  H    3.047334   4.164864   4.904328   4.407233   7.060244
    24  H    3.029416   4.185467   4.918177   4.403382   7.122140
    25  H    4.146453   4.709751   5.740936   5.505873   8.372301
    26  H    3.320005   2.861272   4.075760   4.315855   9.330332
    27  H    3.339487   2.835157   4.063098   4.323465   9.285488
    28  H    1.077558   3.264570   3.238710   2.185736   5.891411
    29  H    3.190665   1.014952   2.118057   3.188044  10.074102
    30  H    3.264764   2.162572   1.078551   2.169530   9.418709
    31  O    4.619303   5.067509   3.749844   3.332862   7.945980
    32  H    5.373891   5.699771   4.342926   4.035889   8.502915
    33  H    5.015196   5.361632   4.119688   3.803234   8.253141
    34  C    7.398427   8.932855   8.221491   7.217782   6.338149
    35  H    7.522828   8.939055   8.340212   7.428096   7.008884
    36  H    6.942855   8.668133   8.024600   6.914449   5.297120
    37  H    8.434927   9.991171   9.237818   8.220870   6.702348
    38  C    6.842442   8.188594   7.311083   6.389769   6.729731
    39  H    7.011687   8.443122   7.467565   6.476047   6.332449
    40  H    7.594331   8.734028   7.819767   7.032848   7.807744
    41  C    5.413877   6.657553   5.824892   4.956196   6.676314
    42  H    5.550240   6.622094   5.941418   5.213628   7.335459
    43  H    4.708092   6.232265   5.479404   4.438714   5.705620
    44  C    5.211886   6.115067   5.075225   4.386952   7.441604
    45  O    4.404455   5.309398   4.149963   3.405948   7.141402
    46  N    6.280376   6.846497   5.774284   5.335117   8.704430
    47  H    6.510673   6.825560   5.672069   5.405559   9.353493
    48  H    7.041143   7.621050   6.627901   6.195446   9.130485
    49  Zn   3.049444   4.205856   3.067775   2.028486   6.464613
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762260   0.000000
    18  H    2.487523   3.104573   0.000000
    19  H    2.506443   2.542776   1.756215   0.000000
    20  H    5.003933   4.893924   2.798034   3.726257   0.000000
    21  H    4.013610   2.519317   3.866240   3.006922   4.221177
    22  H    6.261252   4.896002   5.411161   5.002908   4.250602
    23  H    8.587356   7.177271   8.437825   8.482613   7.328323
    24  H    8.812463   7.663888   8.501893   8.905478   7.204671
    25  H    9.979230   8.659802   9.900705  10.091484   8.734159
    26  H   10.978617   9.768501  10.330266  10.668119   8.534398
    27  H   10.802912   9.398285  10.280766  10.324867   8.640702
    28  H    7.446327   6.316626   6.584645   6.908659   4.882069
    29  H   11.545657  10.331759  10.407825  10.596017   8.169756
    30  H   10.712051   9.696716   9.132893   9.359246   6.608920
    31  O    8.810228   8.070908   6.842446   6.935041   4.378205
    32  H    9.315924   8.723063   7.192789   7.402207   4.656092
    33  H    9.008048   8.168604   7.145174   6.997841   4.914509
    34  C    7.398890   7.905123   5.750887   7.408515   4.537578
    35  H    8.195428   8.626579   6.700208   8.341075   5.411502
    36  H    6.428005   6.909025   4.965657   6.624486   4.033091
    37  H    7.553802   8.282724   5.925278   7.641022   5.073506
    38  C    7.757272   8.088763   5.752777   7.257126   3.915727
    39  H    7.173066   7.573078   4.997993   6.463322   3.233790
    40  H    8.777011   9.155489   6.711707   8.203121   4.841631
    41  C    7.932471   7.922021   6.010117   7.320969   3.718826
    42  H    8.701228   8.656912   6.934885   8.270662   4.734124
    43  H    7.055265   6.936782   5.284505   6.544471   3.079764
    44  C    8.605028   8.440274   6.492487   7.565820   3.841059
    45  O    8.279005   7.902589   6.188388   6.999341   3.398397
    46  N    9.793827   9.709781   7.586135   8.672908   4.978206
    47  H   10.387942  10.227040   8.121684   9.065343   5.445027
    48  H   10.216056  10.263152   8.032780   9.254064   5.581250
    49  Zn   7.623957   6.867373   5.833314   6.218620   3.265192
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556511   0.000000
    23  H    5.831904   4.446857   0.000000
    24  H    6.644113   5.322524   1.784981   0.000000
    25  H    7.534546   6.177665   1.768510   1.767711   0.000000
    26  H    8.297372   6.347025   3.093704   2.535249   2.490356
    27  H    7.673310   5.645756   2.535334   3.094052   2.489035
    28  H    4.797613   3.036850   2.741484   2.688126   4.019892
    29  H    8.360439   5.916762   4.724851   4.756738   4.999634
    30  H    7.636610   5.183585   5.959764   5.979816   6.766727
    31  O    6.078805   4.247760   7.371561   7.592009   8.714983
    32  H    6.861590   5.173725   8.227854   8.322354   9.507625
    33  H    6.019843   4.182497   7.563482   7.995947   8.979713
    34  C    8.129551   8.036779   9.214268   8.187593   9.954286
    35  H    8.826655   8.577744   9.254262   8.051631   9.806291
    36  H    7.274123   7.372708   8.511211   7.558389   9.310201
    37  H    8.721916   8.844269  10.214299   9.219397  10.982452
    38  C    7.881636   7.468157   9.073117   8.176244   9.925883
    39  H    7.370626   7.137684   9.266455   8.558691  10.284532
    40  H    8.900951   8.378187   9.956045   9.000528  10.739376
    41  C    7.337420   6.497419   7.788099   6.876854   8.597289
    42  H    8.102291   7.138001   7.823479   6.703162   8.414557
    43  H    6.370776   5.627083   6.892009   6.055898   7.788173
    44  C    7.446885   6.251569   7.962480   7.250787   8.865302
    45  O    6.592051   5.174885   7.270937   6.819510   8.334318
    46  N    8.701103   7.438540   9.122585   8.359091   9.934886
    47  H    9.024178   7.602451   9.468701   8.823872  10.315317
    48  H    9.443520   8.305013   9.786321   8.884275  10.499875
    49  Zn   5.116395   3.304210   5.830388   5.805362   7.131915
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761578   0.000000
    28  H    3.798899   3.839070   0.000000
    29  H    2.911889   2.863366   4.222291   0.000000
    30  H    4.959079   4.938976   4.251294   2.556833   0.000000
    31  O    7.604113   7.390794   5.011249   5.788948   3.459716
    32  H    8.264934   8.174877   5.780581   6.364530   3.892015
    33  H    7.961376   7.536601   5.418810   6.026293   3.802208
    34  C    9.507415  10.395790   6.920744   9.796120   8.597958
    35  H    9.284738  10.333976   7.089068   9.744489   8.738896
    36  H    9.106658   9.903865   6.335071   9.575705   8.513069
    37  H   10.595840  11.463325   7.931237  10.860793   9.576568
    38  C    9.194589   9.993196   6.537482   9.035806   7.538029
    39  H    9.647462  10.275446   6.672380   9.331165   7.659987
    40  H    9.825016  10.698963   7.396621   9.518508   7.926592
    41  C    7.701365   8.517501   5.222407   7.489951   6.097657
    42  H    7.397199   8.415680   5.420906   7.377331   6.239180
    43  H    7.134789   7.850634   4.357145   7.134159   5.916749
    44  C    7.681189   8.351059   5.275911   6.897451   5.115424
    45  O    7.177641   7.605846   4.550207   6.134977   4.177720
    46  N    8.528302   9.271740   6.473324   7.510264   5.597250
    47  H    8.770797   9.414501   6.832811   7.419585   5.311287
    48  H    9.100549   9.975136   7.182618   8.257360   6.478379
    49  Zn   6.228192   6.254834   3.211882   5.131786   3.350202
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977253   0.000000
    33  H    0.976604   1.615361   0.000000
    34  C    7.537000   7.464298   8.404786   0.000000
    35  H    8.090265   8.023250   8.993761   1.097336   0.000000
    36  H    7.437416   7.499644   8.249301   1.097831   1.775799
    37  H    8.279409   8.144229   9.124308   1.095411   1.770092
    38  C    6.279013   6.093487   7.175351   1.541530   2.194275
    39  H    5.907743   5.705884   6.739031   2.177753   3.096935
    40  H    6.723450   6.392887   7.643492   2.166066   2.530710
    41  C    5.324987   5.256471   6.257639   2.563109   2.826522
    42  H    6.035075   5.971972   6.984900   2.794594   2.611528
    43  H    5.149612   5.276328   6.018762   2.780533   3.132424
    44  C    4.152576   3.932044   5.119895   3.927449   4.251992
    45  O    2.910031   2.838877   3.872016   4.859339   5.282898
    46  N    4.723066   4.248394   5.678727   4.513172   4.731998
    47  H    4.373353   3.752288   5.283103   5.495367   5.744587
    48  H    5.732419   5.239731   6.685951   4.226549   4.317403
    49  Zn   2.066088   2.679073   2.782489   6.108071   6.572697
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771052   0.000000
    38  C    2.196153   2.180338   0.000000
    39  H    2.544534   2.510123   1.098910   0.000000
    40  H    3.090053   2.493118   1.099269   1.762793   0.000000
    41  C    2.830832   3.516628   1.561110   2.189216   2.196330
    42  H    3.171422   3.794465   2.180573   3.086173   2.522183
    43  H    2.602756   3.790750   2.189845   2.554020   3.096513
    44  C    4.237420   4.742624   2.573362   2.796751   2.838767
    45  O    4.938215   5.688472   3.578895   3.528997   4.012399
    46  N    5.080639   5.172934   3.073984   3.355272   2.827044
    47  H    6.038890   6.114910   4.018824   4.151128   3.736115
    48  H    4.975148   4.786525   2.900271   3.376154   2.331382
    49  Zn   5.852921   6.982476   5.094055   4.911049   5.759567
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.099195   0.000000
    43  H    1.095023   1.767731   0.000000
    44  C    1.516426   2.142163   2.130293   0.000000
    45  O    2.466436   3.157170   2.557232   1.292070   0.000000
    46  N    2.456602   2.757150   3.342313   1.344201   2.272962
    47  H    3.397293   3.712519   4.179854   2.058796   2.507505
    48  H    2.630253   2.696574   3.676800   2.061727   3.198203
    49  Zn   3.925128   4.570885   3.463003   3.190166   1.979125
                   46         47         48         49
    46  N    0.000000
    47  H    1.014983   0.000000
    48  H    1.014122   1.737588   0.000000
    49  Zn   4.234140   4.322870   5.163740   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.455535   -4.514283    0.948800
      2          6           0        3.578842   -3.498421   -0.216815
      3          6           0        2.302659   -2.758314   -0.506351
      4          6           0        2.006748   -1.406926   -0.581840
      5          7           0        1.085804   -3.404660   -0.773293
      6          6           0        0.113600   -2.475671   -0.993844
      7          7           0        0.640433   -1.237360   -0.884831
      8          6           0       -4.195154   -1.953539    2.767575
      9          6           0       -4.884529   -0.881440    1.897516
     10          6           0       -3.957204   -0.252443    0.892406
     11          6           0       -2.608100   -0.427679    0.633616
     12          7           0       -4.373609    0.718224   -0.034434
     13          6           0       -3.316096    1.098850   -0.806084
     14          7           0       -2.215449    0.417589   -0.426427
     15          1           0        3.135105   -4.025224    1.875690
     16          1           0        4.427501   -4.983798    1.132835
     17          1           0        2.747630   -5.322874    0.722198
     18          1           0        4.353958   -2.761076    0.018443
     19          1           0        3.915003   -4.020820   -1.123771
     20          1           0        2.675474   -0.571961   -0.450024
     21          1           0        0.952024   -4.410163   -0.790983
     22          1           0       -0.913680   -2.715485   -1.218721
     23          1           0       -3.808544   -2.778598    2.156233
     24          1           0       -3.369469   -1.527806    3.351594
     25          1           0       -4.915730   -2.375530    3.475059
     26          1           0       -5.301468   -0.097199    2.546464
     27          1           0       -5.737148   -1.333197    1.369327
     28          1           0       -1.913504   -1.080027    1.136717
     29          1           0       -5.319092    1.077721   -0.117808
     30          1           0       -3.373345    1.831804   -1.595245
     31          8           0       -0.381986    1.035318   -3.140243
     32          1           0        0.055878    1.857485   -3.435774
     33          1           0       -0.662991    0.486629   -3.897695
     34          6           0        3.922509    2.172911    2.941170
     35          1           0        3.461765    2.712597    3.778188
     36          1           0        3.710528    1.103421    3.069576
     37          1           0        5.006954    2.308792    3.014934
     38          6           0        3.406676    2.692726    1.584695
     39          1           0        3.907002    2.160819    0.763505
     40          1           0        3.674377    3.753890    1.481452
     41          6           0        1.860978    2.514998    1.457055
     42          1           0        1.370339    3.084458    2.259064
     43          1           0        1.595675    1.461637    1.595326
     44          6           0        1.308828    2.972083    0.120735
     45          8           0        0.689909    2.175853   -0.686980
     46          7           0        1.484163    4.256764   -0.233850
     47          1           0        1.130529    4.606296   -1.118701
     48          1           0        1.981453    4.905454    0.366440
     49         30           0       -0.319025    0.533746   -1.136950
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011698      0.1597038      0.1202911
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1917.5755061776 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12351 LenP2D=   47355.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000417    0.000121   -0.001418 Ang=   0.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09110590     A.U. after    8 cycles
            NFock=  8  Conv=0.92D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12351 LenP2D=   47355.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000022867   -0.000022161    0.000196800
      3        6          -0.000001248    0.000152129   -0.000265968
      4        6          -0.000047364    0.000252723   -0.000086037
      5        7           0.000067699   -0.000254404    0.000084356
      6        6           0.000369524    0.000047720   -0.000009306
      7        7          -0.000599546   -0.000399382   -0.000101389
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000210746    0.000170572   -0.000153231
     10        6           0.000385137   -0.000408827   -0.000228563
     11        6          -0.000152207   -0.000129368   -0.000122622
     12        7           0.000014746    0.000242725    0.000110428
     13        6          -0.000139976    0.000130818    0.000194638
     14        7          -0.000289417   -0.000082309   -0.000132795
     15        1           0.000061431   -0.000060681    0.000080146
     16        1           0.000130568   -0.000050780   -0.000005758
     17        1           0.000059397   -0.000053545   -0.000042193
     18        1          -0.000090343    0.000018862   -0.000017554
     19        1           0.000006945    0.000043007    0.000059511
     20        1          -0.000022409    0.000032846    0.000016689
     21        1          -0.000053209   -0.000048295    0.000002355
     22        1          -0.000011043   -0.000022918   -0.000033115
     23        1           0.000040965   -0.000066417    0.000098832
     24        1           0.000104882    0.000165708   -0.000125947
     25        1          -0.000087656    0.000034621   -0.000006448
     26        1          -0.000172827    0.000146591   -0.000087499
     27        1          -0.000061555   -0.000162771    0.000132466
     28        1           0.000078415   -0.000111620   -0.000108867
     29        1          -0.000008866    0.000009082    0.000053218
     30        1          -0.000004897    0.000021449    0.000169269
     31        8          -0.000645138   -0.000348674   -0.000358300
     32        1           0.000173403    0.000241487   -0.000128410
     33        1           0.000224244   -0.000075260    0.000124428
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000076355    0.000009199   -0.000012167
     36        1           0.000030268   -0.000024044   -0.000022103
     37        1           0.000029265   -0.000008461    0.000020620
     38        6           0.000371381    0.000084552    0.000016284
     39        1          -0.000020732   -0.000006313   -0.000030906
     40        1           0.000008271    0.000049227    0.000093872
     41        6          -0.000611370   -0.000102938   -0.000223750
     42        1           0.000081517    0.000038237   -0.000087987
     43        1          -0.000103054    0.000008064    0.000012020
     44        6           0.000410896    0.000015474   -0.000041683
     45        8          -0.000057720   -0.000375841    0.000174242
     46        7          -0.000216562   -0.000106625   -0.000148343
     47        1           0.000036622    0.000017530   -0.000021326
     48        1           0.000076655    0.000035683   -0.000055898
     49       30           0.000801014    0.000801856    0.000793941
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000801856 RMS     0.000199713

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000705707 RMS     0.000131361
 Search for a local minimum.
 Step number  41 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
                                                     39   40   41
 DE=  1.50D-05 DEPred=-3.26D-05 R=-4.59D-01
 Trust test=-4.59D-01 RLast= 6.36D-02 DXMaxT set to 6.31D-01
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00006   0.00073   0.00148   0.00172   0.00232
     Eigenvalues ---    0.00239   0.00241   0.00296   0.00415   0.00626
     Eigenvalues ---    0.00776   0.01056   0.01375   0.01533   0.01706
     Eigenvalues ---    0.01900   0.01932   0.01998   0.02070   0.02086
     Eigenvalues ---    0.02271   0.02299   0.02425   0.02545   0.03108
     Eigenvalues ---    0.03408   0.03636   0.03686   0.03733   0.04015
     Eigenvalues ---    0.04017   0.04101   0.04468   0.04523   0.04849
     Eigenvalues ---    0.04889   0.05200   0.05326   0.05345   0.05354
     Eigenvalues ---    0.05359   0.05397   0.05492   0.05520   0.05608
     Eigenvalues ---    0.05653   0.06470   0.08047   0.09160   0.09545
     Eigenvalues ---    0.09601   0.10659   0.11851   0.11967   0.12364
     Eigenvalues ---    0.12785   0.13050   0.13172   0.13875   0.14453
     Eigenvalues ---    0.15418   0.15800   0.15922   0.15973   0.15986
     Eigenvalues ---    0.15997   0.16001   0.16002   0.16006   0.16011
     Eigenvalues ---    0.16018   0.16021   0.16046   0.16061   0.16079
     Eigenvalues ---    0.16125   0.16185   0.16348   0.16409   0.16651
     Eigenvalues ---    0.20149   0.21196   0.21614   0.22182   0.22600
     Eigenvalues ---    0.23244   0.23578   0.24056   0.24321   0.25014
     Eigenvalues ---    0.25476   0.25745   0.27445   0.27658   0.27809
     Eigenvalues ---    0.28551   0.30389   0.31884   0.32421   0.33454
     Eigenvalues ---    0.33676   0.33817   0.33876   0.33926   0.33953
     Eigenvalues ---    0.33966   0.33990   0.34042   0.34096   0.34144
     Eigenvalues ---    0.34168   0.34181   0.34187   0.34220   0.34270
     Eigenvalues ---    0.34662   0.36202   0.36357   0.36430   0.36640
     Eigenvalues ---    0.39583   0.40235   0.42669   0.43155   0.44950
     Eigenvalues ---    0.45024   0.45152   0.45192   0.45368   0.46458
     Eigenvalues ---    0.50534   0.50946   0.51468   0.51895   0.53439
     Eigenvalues ---    0.53694   0.56638   0.700991000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   6.04D-05 Eigenvector:
                         D109      D107      D111      D110      D108
   1                    0.41576   0.40427   0.38790   0.38365   0.37216
                         D112      D105      D102       D99      D106
   1                    0.35579   0.09355   0.08580   0.08420   0.08287
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    41   40   39   38   37
 RFO step:  Lambda=-1.75783895D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.09658   -4.02545    6.05278   -2.49750   -0.62641
 Iteration  1 RMS(Cart)=  0.10892839 RMS(Int)=  0.00749250
 Iteration  2 RMS(Cart)=  0.02079740 RMS(Int)=  0.00031964
 Iteration  3 RMS(Cart)=  0.00035837 RMS(Int)=  0.00023118
 New curvilinear step failed, DQL= 5.42D-05 SP=-2.51D-03.
 ITry= 1 IFail=1 DXMaxC= 6.14D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10871492 RMS(Int)=  0.00796321
 Iteration  2 RMS(Cart)=  0.02231564 RMS(Int)=  0.00035527
 Iteration  3 RMS(Cart)=  0.00041548 RMS(Int)=  0.00024202
 New curvilinear step failed, DQL= 5.57D-05 SP=-3.19D-03.
 ITry= 2 IFail=1 DXMaxC= 6.26D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10853147 RMS(Int)=  0.00844180
 Iteration  2 RMS(Cart)=  0.02384895 RMS(Int)=  0.00039469
 Iteration  3 RMS(Cart)=  0.00047729 RMS(Int)=  0.00025304
 New curvilinear step failed, DQL= 5.72D-05 SP=-3.98D-03.
 ITry= 3 IFail=1 DXMaxC= 6.39D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10837807 RMS(Int)=  0.00892719
 Iteration  2 RMS(Cart)=  0.02539542 RMS(Int)=  0.00043791
 Iteration  3 RMS(Cart)=  0.00054387 RMS(Int)=  0.00026423
 New curvilinear step failed, DQL= 5.88D-05 SP=-4.85D-03.
 ITry= 4 IFail=1 DXMaxC= 6.51D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10825470 RMS(Int)=  0.00941849
 Iteration  2 RMS(Cart)=  0.02695355 RMS(Int)=  0.00048496
 Iteration  3 RMS(Cart)=  0.00061518 RMS(Int)=  0.00027559
 New curvilinear step failed, DQL= 6.03D-05 SP=-5.86D-03.
 ITry= 5 IFail=1 DXMaxC= 6.63D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10816135 RMS(Int)=  0.00991497
 Iteration  2 RMS(Cart)=  0.02852219 RMS(Int)=  0.00053583
 Iteration  3 RMS(Cart)=  0.00069138 RMS(Int)=  0.00028712
 New curvilinear step failed, DQL= 6.20D-05 SP=-6.98D-03.
 ITry= 6 IFail=1 DXMaxC= 6.75D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10809794 RMS(Int)=  0.01041604
 Iteration  2 RMS(Cart)=  0.03010037 RMS(Int)=  0.00059053
 Iteration  3 RMS(Cart)=  0.00077244 RMS(Int)=  0.00029880
 New curvilinear step failed, DQL= 6.37D-05 SP=-8.23D-03.
 ITry= 7 IFail=1 DXMaxC= 6.87D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10806437 RMS(Int)=  0.01092121
 Iteration  2 RMS(Cart)=  0.03168738 RMS(Int)=  0.00064907
 Iteration  3 RMS(Cart)=  0.00085844 RMS(Int)=  0.00031064
 New curvilinear step failed, DQL= 6.54D-05 SP=-9.59D-03.
 ITry= 8 IFail=1 DXMaxC= 6.99D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10806052 RMS(Int)=  0.01143006
 Iteration  2 RMS(Cart)=  0.03328252 RMS(Int)=  0.00071145
 Iteration  3 RMS(Cart)=  0.00094938 RMS(Int)=  0.00032263
 New curvilinear step failed, DQL= 6.73D-05 SP=-1.11D-02.
 ITry= 9 IFail=1 DXMaxC= 7.11D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10808620 RMS(Int)=  0.01194225
 Iteration  2 RMS(Cart)=  0.03488537 RMS(Int)=  0.00077768
 Iteration  3 RMS(Cart)=  0.00104531 RMS(Int)=  0.00033478
 New curvilinear step failed, DQL= 6.91D-05 SP=-1.27D-02.
 ITry=10 IFail=1 DXMaxC= 7.22D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.02533435 RMS(Int)=  0.02995557 XScale=  4.99923765
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.02534559 RMS(Int)=  0.02250034 XScale=  2.49836623
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.02540150 RMS(Int)=  0.01513128 XScale=  1.66445144
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.02557101 RMS(Int)=  0.00799251 XScale=  1.24743335
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.02615457 RMS(Int)=  0.00231437 XScale=  0.99664369
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00523091 RMS(Int)=  0.00653530 XScale=  1.18790129
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00525921 RMS(Int)=  0.00507504 XScale=  1.13378172
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00529847 RMS(Int)=  0.00360229 XScale=  1.08437492
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00536019 RMS(Int)=  0.00209388 XScale=  1.03911730
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00549950 RMS(Int)=  0.00056721 XScale=  0.99766730
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00109990 RMS(Int)=  0.00174339 XScale=  1.03063595
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00110425 RMS(Int)=  0.00138133 XScale=  1.02233483
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00110989 RMS(Int)=  0.00100340 XScale=  1.01423918
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00111837 RMS(Int)=  0.00060428 XScale=  1.00641366
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00113846 RMS(Int)=  0.00023474 XScale=  0.99910313
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00016984 RMS(Int)=  0.00021147 XScale=  0.99978477
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000638 RMS(Int)=  0.00021134 XScale=  0.99982567
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00003405 RMS(Int)=  0.00004028 XScale=  5.03477934
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00003425 RMS(Int)=  0.00003063 XScale=  2.51942968
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00003453 RMS(Int)=  0.00002122 XScale=  1.68108282
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00003495 RMS(Int)=  0.00001254 XScale=  1.26199753
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00003581 RMS(Int)=  0.00000763 XScale=  1.01059133
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000173 RMS(Int)=  0.00000759 XScale=  1.01089764
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67621   0.00024  -0.00002   0.00000   0.00003  -7.67618
    Y1        6.25072  -0.00008   0.00001   0.00000  -0.00001   6.25071
    Z1        3.45363   0.00008   0.00000   0.00000   0.00000   3.45364
    X8        7.77053  -0.00002  -0.00008   0.00000   0.00006   7.77060
    Y8        4.32164   0.00000  -0.00008   0.00000   0.00008   4.32171
    Z8        4.84353  -0.00012   0.00000   0.00000   0.00000   4.84352
   X34       -5.43841   0.00005   0.00010   0.00000  -0.00009  -5.43850
   Y34       -6.71210  -0.00008   0.00007   0.00000  -0.00006  -6.71216
   Z34        4.72043  -0.00019   0.00000   0.00000   0.00000   4.72043
    R1        2.93111  -0.00009   0.00034  -0.00055  -0.00025   2.93086
    R2        2.07093   0.00012   0.00032  -0.00001   0.00030   2.07123
    R3        2.06925  -0.00013  -0.00054   0.00005  -0.00049   2.06877
    R4        2.07552  -0.00002   0.00031  -0.00003   0.00027   2.07579
    R5        2.84103   0.00014   0.00145  -0.00012   0.00121   2.84224
    R6        2.06994   0.00003  -0.00018   0.00009  -0.00010   2.06985
    R7        2.07739  -0.00002   0.00011   0.00005   0.00015   2.07754
    R8        2.61815  -0.00004   0.00085  -0.00020   0.00057   2.61872
    R9        2.65219  -0.00009  -0.00069   0.00008  -0.00062   2.65158
   R10        2.66403   0.00006  -0.00086   0.00032  -0.00060   2.66343
   R11        2.03682  -0.00002   0.00007  -0.00003   0.00004   2.03686
   R12        2.57506  -0.00003  -0.00027  -0.00016  -0.00048   2.57458
   R13        1.91716  -0.00004  -0.00021  -0.00003  -0.00025   1.91691
   R14        2.55138  -0.00005   0.00100  -0.00020   0.00078   2.55216
   R15        2.03826  -0.00001  -0.00002  -0.00002  -0.00004   2.03823
   R16        3.83616  -0.00002   0.00085  -0.00049   0.00024   3.83640
   R17        2.91633   0.00008   0.00000   0.00009   0.00010   2.91643
   R18        2.07348  -0.00011   0.00019  -0.00037  -0.00018   2.07330
   R19        2.07361  -0.00023  -0.00052  -0.00003  -0.00055   2.07306
   R20        2.06823  -0.00005   0.00012  -0.00025  -0.00014   2.06809
   R21        2.84454   0.00014  -0.00024   0.00033   0.00030   2.84484
   R22        2.07870  -0.00024  -0.00031  -0.00019  -0.00050   2.07820
   R23        2.07872  -0.00020  -0.00022  -0.00037  -0.00059   2.07813
   R24        2.61695   0.00031  -0.00009   0.00033   0.00050   2.61746
   R25        2.65547  -0.00042  -0.00020  -0.00053  -0.00077   2.65470
   R26        2.66736  -0.00014  -0.00005  -0.00020   0.00000   2.66736
   R27        2.03629  -0.00016  -0.00015  -0.00016  -0.00031   2.03598
   R28        2.57631   0.00003   0.00011  -0.00005  -0.00003   2.57628
   R29        1.91798  -0.00002   0.00002  -0.00005  -0.00003   1.91795
   R30        2.54916  -0.00013   0.00004  -0.00006  -0.00005   2.54911
   R31        2.03817  -0.00016  -0.00014  -0.00013  -0.00027   2.03790
   R32        3.83328  -0.00010   0.00105  -0.00171  -0.00044   3.83285
   R33        1.84674  -0.00020  -0.00034  -0.00008  -0.00043   1.84631
   R34        1.84552  -0.00012  -0.00016  -0.00018  -0.00034   1.84518
   R35        3.90434   0.00038   0.00510  -0.00031   0.00478   3.90912
   R36        2.07366  -0.00006  -0.00049   0.00002  -0.00051   2.07315
   R37        2.07460  -0.00003  -0.00031   0.00014  -0.00022   2.07438
   R38        2.07003  -0.00002   0.00065  -0.00039   0.00022   2.07025
   R39        2.91307   0.00019  -0.00015   0.00009   0.00001   2.91308
   R40        2.07664   0.00003   0.00097  -0.00006   0.00086   2.07750
   R41        2.07732  -0.00007  -0.00173  -0.00008  -0.00185   2.07547
   R42        2.95007  -0.00030   0.00513  -0.00047   0.00495   2.95502
   R43        2.07718  -0.00002  -0.00277   0.00017  -0.00265   2.07453
   R44        2.06929   0.00001  -0.00034  -0.00002  -0.00039   2.06891
   R45        2.86563   0.00007  -0.00410   0.00086  -0.00315   2.86248
   R46        2.44166  -0.00022  -0.00067  -0.00008  -0.00053   2.44113
   R47        2.54017   0.00014   0.00133   0.00019   0.00152   2.54169
   R48        3.74000   0.00028  -0.00187   0.00181   0.00021   3.74021
   R49        1.91804   0.00003   0.00009   0.00000   0.00009   1.91813
   R50        1.91641  -0.00008   0.00047  -0.00014   0.00033   1.91674
    A1        1.94611  -0.00001   0.00060   0.00005   0.00066   1.94677
    A2        1.91406   0.00005   0.00065  -0.00022   0.00043   1.91449
    A3        1.95883  -0.00009  -0.00141   0.00046  -0.00096   1.95787
    A4        1.88466  -0.00002  -0.00021  -0.00004  -0.00025   1.88441
    A5        1.89082   0.00002   0.00107  -0.00013   0.00093   1.89175
    A6        1.86619   0.00005  -0.00071  -0.00013  -0.00085   1.86535
    A7        1.98195  -0.00017  -0.00001   0.00040   0.00014   1.98209
    A8        1.91317   0.00001   0.00156  -0.00020   0.00140   1.91457
    A9        1.91036   0.00003  -0.00216   0.00024  -0.00183   1.90853
   A10        1.88668   0.00011   0.00152  -0.00011   0.00149   1.88817
   A11        1.91200   0.00007  -0.00080  -0.00032  -0.00104   1.91096
   A12        1.85531  -0.00003  -0.00006  -0.00004  -0.00013   1.85518
   A13        2.30767   0.00008   0.00186   0.00000   0.00185   2.30951
   A14        2.14826   0.00000  -0.00179   0.00006  -0.00176   2.14650
   A15        1.82726  -0.00007  -0.00006  -0.00006  -0.00009   1.82717
   A16        1.91350   0.00000  -0.00013  -0.00004  -0.00021   1.91329
   A17        2.23500  -0.00004   0.00033   0.00004   0.00038   2.23539
   A18        2.13463   0.00004  -0.00016   0.00001  -0.00014   2.13449
   A19        1.91283   0.00014   0.00046   0.00012   0.00056   1.91339
   A20        2.18228  -0.00013  -0.00165   0.00013  -0.00151   2.18077
   A21        2.18804  -0.00002   0.00119  -0.00026   0.00094   2.18897
   A22        1.91115  -0.00010  -0.00047  -0.00003  -0.00053   1.91062
   A23        2.16721   0.00008   0.00018   0.00019   0.00038   2.16759
   A24        2.20483   0.00003   0.00029  -0.00016   0.00015   2.20498
   A25        1.86004   0.00003   0.00021   0.00001   0.00026   1.86030
   A26        2.20150   0.00064   0.02033  -0.00127   0.01900   2.22050
   A27        2.22150  -0.00066  -0.02063   0.00130  -0.01934   2.20216
   A28        1.94513   0.00006   0.00024  -0.00001   0.00023   1.94535
   A29        1.94621  -0.00001   0.00000  -0.00011  -0.00010   1.94611
   A30        1.91579   0.00010   0.00032   0.00023   0.00055   1.91635
   A31        1.89985  -0.00005  -0.00018  -0.00009  -0.00026   1.89959
   A32        1.87782  -0.00008  -0.00084   0.00038  -0.00046   1.87736
   A33        1.87650  -0.00003   0.00043  -0.00040   0.00003   1.87652
   A34        1.97311   0.00020  -0.00054   0.00021   0.00013   1.97324
   A35        1.90921  -0.00003  -0.00046  -0.00027  -0.00076   1.90845
   A36        1.90884  -0.00009   0.00090  -0.00007   0.00060   1.90944
   A37        1.90659  -0.00009  -0.00014  -0.00017  -0.00046   1.90613
   A38        1.90550  -0.00001   0.00012   0.00050   0.00047   1.90597
   A39        1.85697   0.00001   0.00017  -0.00021   0.00002   1.85699
   A40        2.30779   0.00010   0.00006  -0.00070  -0.00016   2.30763
   A41        2.14899  -0.00005  -0.00004   0.00065   0.00022   2.14920
   A42        1.82641  -0.00005  -0.00005   0.00005  -0.00005   1.82635
   A43        1.91300   0.00010   0.00040  -0.00006   0.00029   1.91329
   A44        2.23614   0.00000  -0.00050   0.00022  -0.00026   2.23588
   A45        2.13395  -0.00010   0.00007  -0.00015  -0.00005   2.13390
   A46        1.91380  -0.00005  -0.00023  -0.00002  -0.00016   1.91364
   A47        2.18327  -0.00002  -0.00004  -0.00002  -0.00010   2.18317
   A48        2.18611   0.00007   0.00027   0.00004   0.00027   2.18637
   A49        1.90986   0.00024   0.00041   0.00013   0.00065   1.91051
   A50        2.16844  -0.00013  -0.00054   0.00001  -0.00057   2.16787
   A51        2.20488  -0.00011   0.00012  -0.00015  -0.00007   2.20481
   A52        1.86171  -0.00024  -0.00054  -0.00011  -0.00072   1.86098
   A53        2.16207   0.00025   0.00081  -0.00080   0.00056   2.16263
   A54        2.25920  -0.00001  -0.00050   0.00095   0.00000   2.25920
   A55        1.94663  -0.00010   0.00064  -0.00026   0.00033   1.94696
   A56        2.07579   0.00034   0.00172   0.00066   0.00233   2.07812
   A57        2.24516  -0.00022   0.00156  -0.00078   0.00072   2.24588
   A58        1.88476   0.00000  -0.00026  -0.00022  -0.00048   1.88427
   A59        1.87895  -0.00005  -0.00074   0.00019  -0.00056   1.87839
   A60        1.94428   0.00005  -0.00051  -0.00003  -0.00054   1.94374
   A61        1.87982   0.00002   0.00143  -0.00008   0.00134   1.88116
   A62        1.94638  -0.00004   0.00047  -0.00028   0.00020   1.94657
   A63        1.92698   0.00002  -0.00036   0.00042   0.00007   1.92705
   A64        1.91984  -0.00001   0.00042   0.00029   0.00053   1.92037
   A65        1.90358   0.00000   0.00925  -0.00083   0.00820   1.91178
   A66        1.94430  -0.00004  -0.00179   0.00014  -0.00094   1.94336
   A67        1.86105   0.00000  -0.00037  -0.00058  -0.00086   1.86019
   A68        1.91197   0.00001  -0.00076   0.00006  -0.00093   1.91104
   A69        1.92127   0.00003  -0.00667   0.00089  -0.00600   1.91527
   A70        1.90003  -0.00011  -0.00011   0.00011   0.00026   1.90029
   A71        1.91674  -0.00026  -0.00185  -0.00069  -0.00231   1.91443
   A72        1.98041   0.00071  -0.02412   0.00321  -0.02178   1.95863
   A73        1.87348   0.00010   0.00636  -0.00034   0.00584   1.87932
   A74        1.90106  -0.00026   0.01473  -0.00160   0.01333   1.91439
   A75        1.88916  -0.00021   0.00670  -0.00088   0.00600   1.89516
   A76        2.14070  -0.00044   0.00132   0.00043   0.00275   2.14345
   A77        2.06353   0.00044  -0.00315   0.00027  -0.00346   2.06008
   A78        2.07892   0.00000   0.00161  -0.00068   0.00033   2.07924
   A79        2.11022  -0.00006   0.00114  -0.00039   0.00076   2.11098
   A80        2.11665   0.00007   0.00034   0.00031   0.00065   2.11731
   A81        2.05625  -0.00001  -0.00145   0.00008  -0.00137   2.05488
   A82        1.92667   0.00005  -0.00160  -0.00019  -0.00221   1.92445
   A83        1.92477  -0.00004  -0.01439   0.00168  -0.01224   1.91253
   A84        2.04284  -0.00007   0.01920  -0.00182   0.01717   2.06002
   A85        1.90185  -0.00004   0.00371   0.00268   0.00614   1.90799
   A86        2.03138   0.00017  -0.00537  -0.00069  -0.00530   2.02608
   A87        1.60536  -0.00012  -0.00445  -0.00098  -0.00574   1.59962
   A88        2.81138   0.00015  -0.01274  -0.00012  -0.01133   2.80004
   A89        3.53059   0.00010  -0.01849   0.00083  -0.01850   3.51209
    D1       -1.01290   0.00000   0.00092  -0.00045   0.00049  -1.01241
    D2        1.09912   0.00003   0.00400  -0.00047   0.00351   1.10263
    D3        3.12767   0.00001   0.00358  -0.00049   0.00310   3.13077
    D4       -3.09947  -0.00001   0.00038  -0.00028   0.00011  -3.09936
    D5       -0.98746   0.00002   0.00346  -0.00030   0.00313  -0.98432
    D6        1.04109   0.00001   0.00303  -0.00032   0.00272   1.04381
    D7        1.11217  -0.00005   0.00173  -0.00026   0.00149   1.11366
    D8       -3.05900  -0.00002   0.00481  -0.00027   0.00451  -3.05449
    D9       -1.03045  -0.00003   0.00438  -0.00029   0.00410  -1.02635
   D10        2.19043  -0.00009   0.05930   0.00122   0.06044   2.25086
   D11       -0.95153   0.00000   0.05846   0.00029   0.05872  -0.89281
   D12        0.06361  -0.00007   0.05623   0.00129   0.05750   0.12111
   D13       -3.07835   0.00002   0.05539   0.00037   0.05578  -3.02257
   D14       -1.95104  -0.00013   0.05589   0.00157   0.05739  -1.89365
   D15        1.19018  -0.00004   0.05505   0.00064   0.05568   1.24586
   D16       -3.13969   0.00013  -0.00095  -0.00072  -0.00154  -3.14123
   D17        0.01293   0.00002  -0.00569  -0.00103  -0.00669   0.00624
   D18        0.00222   0.00006  -0.00022   0.00008  -0.00005   0.00217
   D19       -3.12835  -0.00005  -0.00496  -0.00022  -0.00520  -3.13355
   D20        3.13970  -0.00007   0.00059   0.00071   0.00120   3.14090
   D21        0.00628  -0.00006   0.00153   0.00173   0.00322   0.00950
   D22       -0.00217   0.00000  -0.00005   0.00000  -0.00011  -0.00228
   D23       -3.13559   0.00000   0.00088   0.00103   0.00191  -3.13369
   D24       -0.00149  -0.00009   0.00042  -0.00014   0.00019  -0.00130
   D25       -3.12554  -0.00013   0.00675  -0.00227   0.00435  -3.12119
   D26        3.12983   0.00001   0.00483   0.00015   0.00499   3.13482
   D27        0.00577  -0.00003   0.01116  -0.00199   0.00916   0.01493
   D28        0.00133  -0.00005   0.00032  -0.00009   0.00023   0.00156
   D29       -3.13938   0.00002  -0.00119   0.00094  -0.00017  -3.13955
   D30        3.13472  -0.00006  -0.00063  -0.00111  -0.00181   3.13291
   D31       -0.00599   0.00001  -0.00214  -0.00008  -0.00221  -0.00820
   D32        0.00008   0.00009  -0.00045   0.00014  -0.00025  -0.00017
   D33        3.12388   0.00015  -0.00633   0.00227  -0.00386   3.12002
   D34        3.14077   0.00001   0.00110  -0.00092   0.00016   3.14093
   D35       -0.01862   0.00007  -0.00478   0.00121  -0.00345  -0.02207
   D36       -2.52696  -0.00017  -0.02037   0.00069  -0.01991  -2.54687
   D37        1.65368  -0.00013  -0.01468  -0.00361  -0.01826   1.63542
   D38       -0.14922   0.00008  -0.01000  -0.00253  -0.01209  -0.16131
   D39        0.63576  -0.00023  -0.01308  -0.00187  -0.01527   0.62049
   D40       -1.46678  -0.00019  -0.00738  -0.00617  -0.01362  -1.48040
   D41        3.01350   0.00002  -0.00270  -0.00509  -0.00745   3.00605
   D42       -1.06084  -0.00001  -0.00330  -0.00012  -0.00337  -1.06421
   D43        3.09364  -0.00001  -0.00242   0.00016  -0.00232   3.09132
   D44        1.06621   0.00004  -0.00287   0.00061  -0.00225   1.06396
   D45        1.06621  -0.00004  -0.00335  -0.00032  -0.00363   1.06259
   D46       -1.06250  -0.00003  -0.00247  -0.00004  -0.00257  -1.06507
   D47       -3.08993   0.00002  -0.00293   0.00041  -0.00250  -3.09243
   D48       -3.13939  -0.00001  -0.00261  -0.00074  -0.00330   3.14050
   D49        1.01509  -0.00001  -0.00173  -0.00046  -0.00225   1.01285
   D50       -1.01234   0.00004  -0.00218  -0.00001  -0.00218  -1.01452
   D51       -0.03794  -0.00002  -0.00243  -0.00348  -0.00605  -0.04399
   D52        3.10643  -0.00009  -0.00827  -0.00025  -0.00876   3.09767
   D53        2.09224   0.00001  -0.00349  -0.00381  -0.00727   2.08497
   D54       -1.04658  -0.00006  -0.00933  -0.00059  -0.00998  -1.05656
   D55       -2.16686  -0.00004  -0.00330  -0.00389  -0.00724  -2.17410
   D56        0.97751  -0.00010  -0.00914  -0.00067  -0.00995   0.96756
   D57       -3.13934  -0.00015  -0.00463   0.00283  -0.00207  -3.14141
   D58       -0.01227  -0.00004  -0.00712   0.00374  -0.00340  -0.01567
   D59       -0.00016  -0.00009   0.00043   0.00004   0.00028   0.00012
   D60        3.12692   0.00002  -0.00206   0.00096  -0.00106   3.12586
   D61        3.13940   0.00011   0.00362  -0.00250   0.00137   3.14077
   D62       -0.00590   0.00007   0.00606  -0.00290   0.00325  -0.00266
   D63       -0.00007   0.00005  -0.00084  -0.00003  -0.00071  -0.00077
   D64        3.13781   0.00002   0.00160  -0.00044   0.00117   3.13899
   D65        0.00032   0.00010   0.00013  -0.00003   0.00024   0.00056
   D66        3.12151   0.00017  -0.00852   0.00200  -0.00618   3.11532
   D67       -3.12777  -0.00001   0.00245  -0.00089   0.00149  -3.12628
   D68       -0.00658   0.00006  -0.00619   0.00115  -0.00494  -0.01152
   D69        0.00028   0.00001   0.00096   0.00002   0.00089   0.00117
   D70        3.13916  -0.00003   0.00248  -0.00049   0.00184   3.14100
   D71       -3.13760   0.00005  -0.00149   0.00042  -0.00099  -3.13859
   D72        0.00128   0.00001   0.00003  -0.00008  -0.00004   0.00124
   D73       -0.00036  -0.00007  -0.00066   0.00001  -0.00069  -0.00105
   D74       -3.12001  -0.00014   0.00858  -0.00215   0.00621  -3.11380
   D75       -3.13917  -0.00003  -0.00222   0.00053  -0.00166  -3.14083
   D76        0.02436  -0.00010   0.00702  -0.00163   0.00523   0.02960
   D77        0.51188  -0.00006   0.00183   0.01035   0.01181   0.52369
   D78        2.62810  -0.00010  -0.01459   0.01403  -0.00079   2.62731
   D79       -1.87135  -0.00019  -0.02027   0.01409  -0.00661  -1.87796
   D80       -2.65503   0.00002  -0.00888   0.01285   0.00383  -2.65120
   D81       -0.53881  -0.00002  -0.02530   0.01653  -0.00877  -0.54758
   D82        1.24492  -0.00011  -0.03098   0.01660  -0.01458   1.23034
   D83       -2.06875   0.00000   0.01126   0.00047   0.01168  -2.05708
   D84        2.09706  -0.00002   0.01989  -0.00206   0.01816   2.11522
   D85        0.02314  -0.00014   0.02670  -0.00153   0.02488   0.04802
   D86        0.86671   0.00017   0.03725  -0.00199   0.03521   0.90192
   D87       -1.25067   0.00015   0.04588  -0.00452   0.04170  -1.20897
   D88        2.95861   0.00003   0.05269  -0.00399   0.04842   3.00702
   D89        3.10850  -0.00001  -0.00074   0.00049  -0.00031   3.10819
   D90        1.07315  -0.00001  -0.00591   0.00150  -0.00437   1.06878
   D91       -1.05110  -0.00003  -0.00262   0.00085  -0.00175  -1.05285
   D92       -1.06746   0.00000  -0.00111   0.00000  -0.00117  -1.06863
   D93       -3.10282   0.00000  -0.00627   0.00101  -0.00522  -3.10804
   D94        1.05612  -0.00002  -0.00298   0.00036  -0.00261   1.05351
   D95        1.02175   0.00000   0.00076   0.00000   0.00070   1.02244
   D96       -1.01361   0.00000  -0.00441   0.00101  -0.00336  -1.01697
   D97       -3.13786  -0.00001  -0.00112   0.00036  -0.00075  -3.13860
   D98        1.05318   0.00000  -0.02266   0.01034  -0.01230   1.04087
   D99       -0.99335   0.00008  -0.02921   0.01108  -0.01818  -1.01153
   D100      -3.11008   0.00005  -0.02001   0.01051  -0.00956  -3.11964
   D101      -3.10187  -0.00003  -0.02383   0.01084  -0.01289  -3.11476
   D102       1.13479   0.00006  -0.03038   0.01158  -0.01877   1.11602
   D103      -0.98194   0.00003  -0.02118   0.01101  -0.01015  -0.99209
   D104      -1.06077   0.00000  -0.02863   0.01069  -0.01796  -1.07873
   D105      -3.10730   0.00009  -0.03518   0.01143  -0.02384  -3.13113
   D106       1.05915   0.00006  -0.02597   0.01086  -0.01521   1.04394
   D107       2.08623   0.00000  -0.28465   0.03416  -0.25047   1.83576
   D108      -1.04620   0.00000  -0.26057   0.03210  -0.22840  -1.27460
   D109      -2.07761   0.00014  -0.29033   0.03529  -0.25524  -2.33284
   D110       1.07315   0.00014  -0.26625   0.03324  -0.23317   0.83999
   D111      -0.04590   0.00001  -0.27117   0.03355  -0.23754  -0.28343
   D112       3.10486   0.00001  -0.24709   0.03150  -0.21547   2.88939
   D113      -0.72876  -0.00008   0.01035   0.01323   0.02402  -0.70474
   D114       1.45535   0.00014   0.02044   0.01037   0.03155   1.48690
   D115      -2.79026   0.00009   0.01642   0.01299   0.02986  -2.76041
   D116       2.52254  -0.00016   0.00586   0.01880   0.02460   2.54714
   D117      -1.57654   0.00005   0.01595   0.01595   0.03213  -1.54440
   D118       0.46104   0.00000   0.01193   0.01857   0.03043   0.49147
   D119      -3.14061   0.00002  -0.03259   0.00462  -0.02795   3.11463
   D120       0.01298  -0.00004  -0.03666   0.00369  -0.03295  -0.01997
   D121       0.00982   0.00003  -0.00935   0.00264  -0.00673   0.00309
   D122      -3.11977  -0.00004  -0.01342   0.00170  -0.01174  -3.13151
         Item               Value     Threshold  Converged?
 Maximum Force            0.000709     0.000450     NO 
 RMS     Force            0.000132     0.000300     YES
 Maximum Displacement     0.615015     0.001800     NO 
 RMS     Displacement     0.127444     0.001200     NO 
 Predicted change in Energy=-1.311161D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.108018    2.419558    0.556967
      3          6           0       -2.747966    2.035614    0.042188
      4          6           0       -2.190558    0.813978   -0.300223
      5          7           0       -1.729023    2.970653   -0.195095
      6          6           0       -0.617833    2.330002   -0.654420
      7          7           0       -0.862625    1.004128   -0.732555
      8          6           0        4.112022    2.286953    2.563083
      9          6           0        4.908599    1.565983    1.455168
     10          6           0        4.026558    0.901327    0.432163
     11          6           0        2.650738    0.780310    0.327423
     12          7           0        4.528934    0.229759   -0.694822
     13          6           0        3.494650   -0.266491   -1.431435
     14          7           0        2.326255    0.051488   -0.836996
     15          1           0       -3.522669    2.814292    2.644223
     16          1           0       -5.080999    3.512906    2.171294
     17          1           0       -3.587976    4.280092    1.636878
     18          1           0       -4.665246    1.500680    0.768811
     19          1           0       -4.665055    2.942834   -0.233312
     20          1           0       -2.651773   -0.159676   -0.267607
     21          1           0       -1.808924    3.969605   -0.037952
     22          1           0        0.305448    2.825570   -0.909970
     23          1           0        3.481002    3.083764    2.150013
     24          1           0        3.478583    1.587740    3.122811
     25          1           0        4.802629    2.748505    3.275624
     26          1           0        5.565872    0.811415    1.911283
     27          1           0        5.567571    2.287431    0.950580
     28          1           0        1.897447    1.149038    1.003713
     29          1           0        5.512526    0.131434   -0.924993
     30          1           0        3.614791   -0.823550   -2.346976
     31          8           0        0.330189   -0.548706   -3.449402
     32          1           0        0.041382   -1.388002   -3.857760
     33          1           0        0.402225    0.165902   -4.110880
     34          6           0       -2.877931   -3.551922    2.497945
     35          1           0       -2.351104   -4.267826    3.140977
     36          1           0       -2.725580   -2.547529    2.913832
     37          1           0       -3.948064   -3.779203    2.555765
     38          6           0       -2.387525   -3.640589    1.039189
     39          1           0       -2.952670   -2.939387    0.408684
     40          1           0       -2.586365   -4.646370    0.645350
     41          6           0       -0.859943   -3.323970    0.931989
     42          1           0       -0.303660   -4.046655    1.543076
     43          1           0       -0.661065   -2.325469    1.334570
     44          6           0       -0.363179   -3.375665   -0.498062
     45          8           0       -0.090695   -2.314971   -1.183189
     46          7           0       -0.237780   -4.581519   -1.080493
     47          1           0        0.068889   -4.666337   -2.044363
     48          1           0       -0.451218   -5.435273   -0.576169
     49         30           0        0.431107   -0.416717   -1.387466
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550946   0.000000
     3  C    2.555930   1.504046   0.000000
     4  C    3.774771   2.643731   1.385764   0.000000
     5  N    3.106111   2.555175   1.403155   2.208012   0.000000
     6  C    4.356492   3.695521   2.260397   2.212974   1.362409
     7  N    4.700778   3.768142   2.284448   1.409424   2.215115
     8  C    8.270345   8.462337   7.312832   7.077478   6.495599
     9  C    9.145771   9.101359   7.800003   7.351526   6.982442
    10  C    8.553582   8.275986   6.879888   6.260716   6.148356
    11  C    7.328030   6.958492   5.550058   4.881928   4.924727
    12  N    9.467928   8.997730   7.533762   6.756375   6.850129
    13  C    8.972189   8.304768   6.814800   5.896495   6.268525
    14  N    7.649425   6.996482   5.518826   4.612062   5.037742
    15  H    1.096049   2.203426   2.824375   3.800728   3.362044
    16  H    1.094744   2.179025   3.486908   4.663395   4.138789
    17  H    1.098459   2.213196   2.878600   4.209404   2.920010
    18  H    2.179511   1.095317   2.118986   2.781811   3.422184
    19  H    2.178083   1.099385   2.138733   3.264910   2.936412
    20  H    4.289715   3.074577   2.219127   1.077861   3.264305
    21  H    2.999156   2.835914   2.151404   3.189422   1.014388
    22  H    5.177049   4.668558   3.294536   3.263180   2.161289
    23  H    7.553273   7.782814   6.658947   6.581958   5.714603
    24  H    7.842022   8.051832   6.961375   6.667461   6.327726
    25  H    8.999572   9.321960   8.244683   8.089113   7.399846
    26  H    9.946643   9.899720   8.608837   8.065542   7.893962
    27  H    9.723168   9.684494   8.368796   7.995258   7.417524
    28  H    6.391750   6.154626   4.826013   4.303987   4.231632
    29  H   10.456495   9.999329   8.532119   7.758460   7.812423
    30  H    9.665843   8.865237   7.373439   6.369677   6.898038
    31  O    7.874679   6.675273   5.323997   4.257747   5.216968
    32  H    8.438680   7.155757   5.891621   4.741977   5.962158
    33  H    8.066370   6.870957   5.537824   4.654421   5.267088
    34  C    6.993311   6.398367   6.104769   5.230995   7.149577
    35  H    7.876639   7.381393   7.035151   6.139410   7.994494
    36  H    6.103293   5.669031   5.408516   4.681466   6.411622
    37  H    7.125158   6.515016   6.447512   5.687073   7.619182
    38  C    7.190605   6.318071   5.774358   4.655747   6.757633
    39  H    6.501578   5.484078   4.992680   3.895011   6.065512
    40  H    8.175762   7.228456   6.711098   5.555733   7.711059
    41  C    7.418565   6.608990   5.751653   4.517908   6.453518
    42  H    8.263989   7.566866   6.724678   5.530270   7.368549
    43  H    6.598696   5.916202   5.004444   3.855908   5.615098
    44  C    7.984870   6.980080   5.938099   4.575102   6.498698
    45  O    7.513408   6.448472   5.243112   3.870320   5.621234
    46  N    9.237008   8.165482   7.165744   5.790816   7.748744
    47  H    9.779699   8.626899   7.563367   6.179076   8.060763
    48  H    9.759936   8.738110   7.840381   6.492656   8.511028
    49  Zn   6.663080   5.694641   4.261964   3.093515   4.190726
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350545   0.000000
     8  C    5.720638   6.103604   0.000000
     9  C    5.964523   6.197486   1.543310   0.000000
    10  C    4.979171   5.027052   2.543242   1.505425   0.000000
    11  C    3.748215   3.676597   3.066512   2.643298   1.385099
    12  N    5.558944   5.447016   3.875539   2.559706   1.404806
    13  C    4.925246   4.592249   4.780941   3.699958   2.262680
    14  N    3.727279   3.329772   4.443737   3.770439   2.285612
    15  H    4.421951   4.664243   7.653311   8.605719   8.095892
    16  H    5.413296   5.702717   9.282677  10.202715   9.632887
    17  H    4.227842   4.875828   8.007524   8.921389   8.417157
    18  H    4.369773   4.118324   8.993224   9.598638   8.718946
    19  H    4.114961   4.297243   9.235100   9.818428   8.952918
    20  H    3.238060   2.184415   7.729665   7.943870   6.798200
    21  H    2.118261   3.189359   6.682387   7.289164   6.609704
    22  H    1.078582   2.171064   5.180947   5.326296   4.398942
    23  H    5.023290   5.612591   1.097142   2.196474   2.830489
    24  H    5.621303   5.835284   1.097014   2.196919   2.830376
    25  H    6.708338   7.155659   1.094387   2.173395   3.478451
    26  H    6.864921   6.953602   2.171574   1.099737   2.136672
    27  H    6.390388   6.769581   2.172277   1.099700   2.136530
    28  H    3.235848   3.263989   2.937827   3.073222   2.218366
    29  H    6.518298   6.437482   4.332937   2.843911   2.154694
    30  H    5.542990   5.098432   5.833622   4.673341   3.296721
    31  O    4.122818   3.348933   7.648085   7.034811   5.552683
    32  H    4.951717   4.038121   8.444088   7.787364   6.286978
    33  H    4.203684   3.703450   7.924849   7.297159   5.857976
    34  C    7.045743   5.937608   9.108027   9.376054   8.471769
    35  H    7.806446   6.709196   9.223399   9.464595   8.644790
    36  H    6.400417   5.420425   8.381411   8.793712   7.977760
    37  H    7.662775   6.573678  10.087779  10.403019   9.487447
    38  C    6.453532   5.199787   8.927604   8.973007   7.882763
    39  H    5.860726   4.606737   9.047979   9.121021   7.966258
    40  H    7.364393   6.066138   9.829398   9.768501   8.634417
    41  C    5.877304   4.637148   7.672246   7.580332   6.479264
    42  H    6.751996   5.567885   7.788020   7.660097   6.668392
    43  H    5.062743   3.924264   6.750262   6.795520   5.761976
    44  C    5.713487   4.414410   7.839851   7.485094   6.199014
    45  O    4.704598   3.437348   7.271526   6.856798   5.468612
    46  N    6.935063   5.631246   8.909115   8.408720   7.108749
    47  H    7.166051   5.894296   9.269505   8.631995   7.266032
    48  H    7.767457   6.454424   9.503201   9.048290   7.824303
    49  Zn   3.030197   2.030135   6.038693   5.662120   4.239760
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208102   0.000000
    13  C    2.213947   1.363307   0.000000
    14  N    1.411504   2.214450   1.348931   0.000000
    15  H    6.900405   9.091608   8.680148   7.345875   0.000000
    16  H    8.405158  10.551989  10.040182   8.711982   1.772037
    17  H    7.272186   9.366230   8.958212   7.679796   1.779769
    18  H    7.364603   9.396298   8.634112   7.318460   2.558951
    19  H    7.649297   9.597041   8.849636   7.589646   3.098673
    20  H    5.417957   7.203939   6.256550   5.014933   4.252258
    21  H    5.494878   7.388259   6.929228   5.752375   3.386108
    22  H    3.348823   4.962092   4.472558   3.432858   5.223685
    23  H    3.052387   4.163723   4.904198   4.410256   7.026255
    24  H    3.025139   4.185890   4.917274   4.400909   7.123974
    25  H    4.146844   4.709929   5.740855   5.506358   8.349465
    26  H    3.317768   2.864497   4.077450   4.315744   9.335432
    27  H    3.341804   2.831983   4.061221   4.324465   9.261666
    28  H    1.077393   3.264173   3.238013   2.185567   5.902710
    29  H    3.190520   1.014938   2.118171   3.188488  10.078282
    30  H    3.264074   2.162113   1.078408   2.169345   9.438713
    31  O    4.627704   5.081652   3.763729   3.342032   7.955283
    32  H    5.387585   5.723588   4.366910   4.051887   8.522765
    33  H    5.013167   5.357542   4.114545   3.799118   8.249253
    34  C    7.351570   8.908229   8.175811   7.154716   6.400451
    35  H    7.643179   9.070642   8.431516   7.507225   7.195535
    36  H    6.831458   8.565260   7.923114   6.807689   5.427446
    37  H    8.324593   9.924595   9.144993   8.096425   6.607796
    38  C    6.740552   8.113186   7.217236   6.274649   6.747605
    39  H    6.726137   8.199732   7.217918   6.193876   6.198980
    40  H    7.548323   8.729272   7.776575   6.957087   7.780337
    41  C    5.434657   6.656989   5.822064   4.967382   6.906527
    42  H    5.788426   6.830071   6.128990   5.419961   7.658142
    43  H    4.650618   6.130556   5.400013   4.392005   6.026700
    44  C    5.199735   6.080343   5.041923   4.369589   7.627051
    45  O    4.402064   5.296710   4.136737   3.400239   7.262015
    46  N    6.250998   6.783708   5.716087   5.300784   8.908537
    47  H    6.477444   6.759070   5.609828   5.367617   9.531104
    48  H    7.005147   7.543778   6.558785   6.155236   9.373370
    49  Zn   3.049669   4.205934   3.067540   2.028256   6.505865
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.761616   0.000000
    18  H    2.487742   3.104704   0.000000
    19  H    2.506017   2.538891   1.756149   0.000000
    20  H    5.033610   4.920882   2.808027   3.698655   0.000000
    21  H    3.974395   2.463023   3.860704   3.041366   4.220675
    22  H    6.243430   4.874507   5.411233   5.017720   4.250821
    23  H    8.572775   7.187834   8.412801   8.488718   7.346816
    24  H    8.824856   7.706686   8.477668   8.911715   7.220087
    25  H    9.974465   8.685246   9.873289  10.098882   8.751006
    26  H   10.987334   9.792852  10.317757  10.668369   8.556884
    27  H   10.788140   9.394985  10.264627  10.321714   8.661982
    28  H    7.459880   6.347776   6.576304   6.914793   4.901468
    29  H   11.543141  10.324421  10.408210  10.581377   8.195894
    30  H   10.716173   9.684943   9.147086   9.338580   6.635837
    31  O    8.796014   8.033651   6.851837   6.891048   4.378043
    32  H    9.306297   8.688531   7.204304   7.351416   4.653071
    33  H    8.985204   8.116957   7.160466   6.958751   4.919721
    34  C    7.407564   7.911135   5.631446   7.268799   4.382552
    35  H    8.302553   8.766930   6.652675   8.290585   5.346563
    36  H    6.544328   6.999339   4.975080   6.618925   3.978548
    37  H    7.389602   8.119499   5.620029   7.312921   4.769987
    38  C    7.727157   8.033399   5.629721   7.081515   3.727505
    39  H    7.019163   7.350711   4.772504   6.159946   2.876578
    40  H    8.667495   9.037039   6.490239   7.917639   4.579104
    41  C    8.129948   8.109302   6.146885   7.423585   3.829156
    42  H    8.964629   8.951550   7.099003   8.427946   4.888845
    43  H    7.370383   7.231296   5.567133   6.800383   3.349709
    44  C    8.765597   8.577173   6.625065   7.648507   3.953904
    45  O    8.373758   7.979888   6.268653   7.033601   3.470260
    46  N    9.977504   9.855763   7.746968   8.771223   5.103022
    47  H   10.544815  10.342282   8.267895   9.142736   5.555975
    48  H   10.442860  10.446298   8.226448   9.384383   5.724472
    49  Zn   7.647876   6.881838   5.856514   6.212046   3.290031
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557303   0.000000
    23  H    5.792686   4.417499   0.000000
    24  H    6.604652   5.278667   1.784497   0.000000
    25  H    7.495565   6.144084   1.768077   1.767435   0.000000
    26  H    8.255985   6.299869   3.093096   2.535204   2.489234
    27  H    7.630176   5.607244   2.535065   3.093869   2.490693
    28  H    4.772614   3.001233   2.750420   2.680117   4.019945
    29  H    8.313965   5.862785   4.722182   4.758410   4.999820
    30  H    7.597540   5.131551   5.958851   5.979251   6.766400
    31  O    6.052184   4.223159   7.380780   7.594128   8.723549
    32  H    6.835095   5.149115   8.241420   8.330532   9.521834
    33  H    5.995505   4.162815   7.562510   7.988234   8.977407
    34  C    8.009177   7.900645   9.197250   8.198284   9.964496
    35  H    8.846175   8.589744   9.436172   8.262761  10.021124
    36  H    7.212927   7.258015   8.415256   7.458938   9.211558
    37  H    8.446734   8.586426  10.122053   9.180452  10.940923
    38  C    7.707792   7.270662   8.993912   8.129460   9.875246
    39  H    7.017250   6.751955   8.983468   8.319998  10.035742
    40  H    8.677922   8.161586   9.941424   9.043535  10.779599
    41  C    7.418731   6.524399   7.834949   6.909949   8.627416
    42  H    8.308182   7.322289   8.095363   6.967592   8.674682
    43  H    6.544414   5.701343   6.861593   5.970569   7.704859
    44  C    7.500324   6.250763   7.969582   7.246050   8.856169
    45  O    6.615117   5.163016   7.281043   6.820010   8.334532
    46  N    8.756546   7.428939   9.111644   8.338997   9.905086
    47  H    9.062635   7.580994   9.449834   8.799954  10.280586
    48  H    9.517603   8.302138   9.770793   8.857115  10.460088
    49  Zn   5.106735   3.279667   5.836864   5.800652   7.132549
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761129   0.000000
    28  H    3.794076   3.842990   0.000000
    29  H    2.917136   2.858169   4.221874   0.000000
    30  H    4.961108   4.936135   4.250588   2.556448   0.000000
    31  O    7.615724   7.404978   5.016859   5.804468   3.475557
    32  H    8.284882   8.195591   5.789255   6.390870   3.920501
    33  H    7.959044   7.536582   5.418608   6.022145   3.796176
    34  C    9.522641  10.383588   6.865566   9.781789   8.548259
    35  H    9.486271  10.510692   7.208363   9.885457   8.807529
    36  H    9.001987   9.798344   6.219770   9.475220   8.417155
    37  H   10.583199  11.398595   7.801694  10.812563   9.485227
    38  C    9.156277   9.921331   6.426723   8.972010   7.445107
    39  H    9.428248  10.010383   6.371257   9.103196   7.429803
    40  H    9.891864  10.707821   7.336195   9.533385   7.875424
    41  C    7.703994   8.532356   5.255107   7.483085   6.084978
    42  H    7.628095   8.656965   5.668423   7.574682   6.393369
    43  H    6.996240   7.760296   4.327546   7.018206   5.838877
    44  C    7.647890   8.327245   5.276239   6.856086   5.075039
    45  O    7.165668   7.599411   4.553528   6.119448   4.160453
    46  N    8.468579   9.220077   6.460836   7.436539   5.528888
    47  H    8.710323   9.357354   6.815643   7.341988   5.237558
    48  H    9.022965   9.909437   7.166967   8.165546   6.398138
    49  Zn   6.225421   6.257967   3.212395   5.131781   3.349928
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977027   0.000000
    33  H    0.976425   1.615207   0.000000
    34  C    7.394747   7.321197   8.261853   0.000000
    35  H    8.028342   7.937234   8.934662   1.097066   0.000000
    36  H    7.336468   7.406418   8.154290   1.097715   1.775175
    37  H    8.049943   7.922552   8.884426   1.095529   1.769606
    38  C    6.090415   5.912177   6.985362   1.541535   2.193687
    39  H    5.601548   5.438170   6.428421   2.178485   3.097104
    40  H    6.485687   6.148172   7.396712   2.171390   2.535112
    41  C    5.321192   5.244239   6.261213   2.564461   2.827375
    42  H    6.128804   6.029636   7.085981   2.789876   2.606574
    43  H    5.198640   5.322835   6.081977   2.787853   3.145169
    44  C    4.145222   3.924544   5.116736   3.915496   4.241509
    45  O    2.903886   2.833733   3.868989   4.780113   5.255616
    46  N    4.711464   4.241425   5.668408   4.564613   4.731316
    47  H    4.358589   3.746551   5.266131   5.527951   5.736107
    48  H    5.722290   5.233727   6.678001   4.345817   4.334705
    49  Zn   2.068619   2.682840   2.785186   5.989630   6.563424
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771920   0.000000
    38  C    2.196212   2.180482   0.000000
    39  H    2.545758   2.511186   1.099368   0.000000
    40  H    3.093626   2.501177   1.098290   1.761812   0.000000
    41  C    2.830399   3.518576   1.563728   2.191177   2.193499
    42  H    3.161019   3.791932   2.182036   3.087092   2.525136
    43  H    2.608754   3.795922   2.190309   2.546687   3.093281
    44  C    4.231757   4.726532   2.555641   2.778127   2.804397
    45  O    4.876708   5.568038   3.460007   3.333895   3.873932
    46  N    5.126489   5.256643   3.162247   3.504979   2.915235
    47  H    6.073063   6.171231   4.073625   4.257889   3.779594
    48  H    5.068717   4.977902   3.095086   3.668330   2.583279
    49  Zn   5.745102   6.784727   4.922061   4.586934   5.579197
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097794   0.000000
    43  H    1.094819   1.770224   0.000000
    44  C    1.514758   2.149422   2.133117   0.000000
    45  O    2.466536   3.236758   2.581578   1.291789   0.000000
    46  N    2.453284   2.678345   3.331886   1.345003   2.273635
    47  H    3.394606   3.659579   4.174888   2.059992   2.509185
    48  H    2.626633   2.537958   3.655932   2.062968   3.199177
    49  Zn   3.936851   4.722754   3.499379   3.190188   1.979236
                   46         47         48         49
    46  N    0.000000
    47  H    1.015030   0.000000
    48  H    1.014296   1.737057   0.000000
    49  Zn   4.229328   4.315320   5.159710   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.534030   -4.519959    0.880136
      2          6           0        3.671218   -3.427026   -0.211702
      3          6           0        2.387902   -2.695548   -0.494888
      4          6           0        2.075940   -1.346586   -0.552546
      5          7           0        1.180410   -3.352352   -0.776697
      6          6           0        0.197779   -2.432720   -0.988521
      7          7           0        0.709359   -1.189489   -0.859550
      8          6           0       -4.165066   -2.107421    2.697326
      9          6           0       -4.872273   -1.044746    1.829924
     10          6           0       -3.948656   -0.376037    0.847039
     11          6           0       -2.589803   -0.504191    0.611253
     12          7           0       -4.380870    0.586186   -0.080752
     13          6           0       -3.322983    1.007807   -0.830229
     14          7           0       -2.206717    0.361157   -0.436011
     15          1           0        3.172589   -4.100654    1.826110
     16          1           0        4.509700   -4.980481    1.065747
     17          1           0        2.853290   -5.326659    0.576095
     18          1           0        4.423333   -2.691892    0.094273
     19          1           0        4.045542   -3.883560   -1.139121
     20          1           0        2.732667   -0.505358   -0.401448
     21          1           0        1.059948   -4.359092   -0.807458
     22          1           0       -0.825422   -2.681729   -1.221750
     23          1           0       -3.748121   -2.914774    2.082462
     24          1           0       -3.359011   -1.666013    3.296389
     25          1           0       -4.882420   -2.557165    3.390736
     26          1           0       -5.320494   -0.281350    2.482416
     27          1           0       -5.703798   -1.513365    1.283754
     28          1           0       -1.882784   -1.135659    1.123257
     29          1           0       -5.336119    0.915016   -0.178062
     30          1           0       -3.390960    1.745091   -1.614293
     31          8           0       -0.328679    1.063045   -3.109867
     32          1           0        0.098991    1.894184   -3.394275
     33          1           0       -0.598254    0.518545   -3.874233
     34          6           0        3.871653    2.174655    2.873762
     35          1           0        3.556343    2.839322    3.687612
     36          1           0        3.542852    1.156990    3.121199
     37          1           0        4.966923    2.175892    2.849979
     38          6           0        3.303924    2.638622    1.517757
     39          1           0        3.660608    1.978274    0.714435
     40          1           0        3.679973    3.644373    1.286903
     41          6           0        1.740272    2.649181    1.528958
     42          1           0        1.395302    3.332268    2.316067
     43          1           0        1.366366    1.648736    1.769646
     44          6           0        1.160703    3.073222    0.195249
     45          8           0        0.621210    2.239088   -0.630514
     46          7           0        1.248736    4.370581   -0.148473
     47          1           0        0.896054    4.699031   -1.041793
     48          1           0        1.673738    5.052296    0.470747
     49         30           0       -0.301712    0.553752   -1.105103
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2015203      0.1619124      0.1200278
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1919.5550831333 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12352 LenP2D=   47368.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999889   -0.006156    0.003368   -0.013170 Ang=  -1.71 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09105161     A.U. after   11 cycles
            NFock= 11  Conv=0.39D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12352 LenP2D=   47368.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002189    0.000085820    0.000090704
      3        6          -0.000001460   -0.000005859   -0.000061401
      4        6          -0.000010996    0.000027658    0.000030999
      5        7           0.000034993   -0.000005081   -0.000014963
      6        6           0.000006864    0.000022564    0.000007983
      7        7          -0.000010132   -0.000040148   -0.000091079
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000012470    0.000013304   -0.000000320
     10        6           0.000104820   -0.000039823   -0.000143165
     11        6           0.000024500   -0.000062338    0.000005720
     12        7          -0.000052955    0.000068002    0.000086139
     13        6          -0.000036267    0.000014151   -0.000056253
     14        7           0.000005538   -0.000152358    0.000100850
     15        1           0.000011075   -0.000003559    0.000028423
     16        1           0.000022736   -0.000007739    0.000008119
     17        1           0.000004635    0.000002714    0.000014562
     18        1          -0.000020438   -0.000015710    0.000000134
     19        1           0.000007868    0.000000039    0.000001934
     20        1          -0.000035480    0.000013637   -0.000013240
     21        1          -0.000011997    0.000002052    0.000002458
     22        1           0.000000556   -0.000012423   -0.000005446
     23        1           0.000009521   -0.000026250    0.000029569
     24        1           0.000018235    0.000036088   -0.000004718
     25        1          -0.000010135   -0.000007265    0.000004389
     26        1          -0.000027541    0.000014984   -0.000033701
     27        1          -0.000003772   -0.000033755    0.000031679
     28        1           0.000009493   -0.000016405   -0.000034228
     29        1           0.000002751    0.000018607   -0.000003452
     30        1           0.000000220   -0.000002541    0.000038392
     31        8          -0.000071074   -0.000219291   -0.000057961
     32        1           0.000055461    0.000079492   -0.000087283
     33        1          -0.000011563    0.000046971    0.000040154
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000031233   -0.000026896    0.000034635
     36        1           0.000013985    0.000026366    0.000032321
     37        1           0.000007296   -0.000037572    0.000003115
     38        6           0.000265291    0.000297799   -0.000031862
     39        1          -0.000015387    0.000102568    0.000032461
     40        1           0.000003631   -0.000165573    0.000155098
     41        6          -0.000616399    0.000191175   -0.000445749
     42        1           0.000119167    0.000025823   -0.000104811
     43        1          -0.000028965    0.000074864    0.000020053
     44        6           0.000267709   -0.000608893   -0.000121716
     45        8           0.000012124   -0.000004216    0.000467022
     46        7           0.000015535   -0.000125458    0.000004874
     47        1          -0.000027935    0.000053379   -0.000048630
     48        1           0.000035587    0.000073619   -0.000033443
     49       30           0.000042309    0.000373052    0.000241022
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000616399 RMS     0.000116621

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000640657 RMS     0.000087042
 Search for a local minimum.
 Step number  42 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36   37   38   39   41
                                                     42
 DE=  5.43D-05 DEPred=-1.31D-04 R=-4.14D-01
 Trust test=-4.14D-01 RLast= 6.15D-01 DXMaxT set to 3.15D-01
 ITU= -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
     Eigenvalues ---   -0.05737   0.00000   0.00074   0.00132   0.00196
     Eigenvalues ---    0.00233   0.00236   0.00241   0.00276   0.00625
     Eigenvalues ---    0.00698   0.00782   0.01196   0.01512   0.01692
     Eigenvalues ---    0.01729   0.01902   0.01946   0.02004   0.02086
     Eigenvalues ---    0.02139   0.02270   0.02304   0.02491   0.02555
     Eigenvalues ---    0.03149   0.03508   0.03660   0.03693   0.03797
     Eigenvalues ---    0.04003   0.04044   0.04270   0.04456   0.04776
     Eigenvalues ---    0.04861   0.04995   0.05263   0.05337   0.05347
     Eigenvalues ---    0.05364   0.05393   0.05457   0.05497   0.05552
     Eigenvalues ---    0.05602   0.06490   0.08076   0.09057   0.09421
     Eigenvalues ---    0.09536   0.09665   0.11326   0.11939   0.12128
     Eigenvalues ---    0.12661   0.12991   0.13121   0.13417   0.14459
     Eigenvalues ---    0.15233   0.15552   0.15851   0.15976   0.15979
     Eigenvalues ---    0.15994   0.16000   0.16001   0.16006   0.16011
     Eigenvalues ---    0.16017   0.16019   0.16035   0.16052   0.16069
     Eigenvalues ---    0.16104   0.16125   0.16217   0.16417   0.16644
     Eigenvalues ---    0.19837   0.20355   0.21602   0.22427   0.22709
     Eigenvalues ---    0.23202   0.23638   0.24110   0.24578   0.25091
     Eigenvalues ---    0.25431   0.25729   0.27365   0.27502   0.27845
     Eigenvalues ---    0.28491   0.30934   0.31281   0.32361   0.32790
     Eigenvalues ---    0.33498   0.33715   0.33864   0.33899   0.33917
     Eigenvalues ---    0.33942   0.33970   0.33995   0.34033   0.34101
     Eigenvalues ---    0.34144   0.34171   0.34181   0.34206   0.34230
     Eigenvalues ---    0.34296   0.36103   0.36295   0.36371   0.36441
     Eigenvalues ---    0.39432   0.40126   0.42664   0.43081   0.44603
     Eigenvalues ---    0.44963   0.45112   0.45175   0.45274   0.45558
     Eigenvalues ---    0.50298   0.50872   0.51428   0.51738   0.53305
     Eigenvalues ---    0.53582   0.56401   0.699271000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     2 is   4.68D-06 Eigenvector:
                         D109      D107      D111      D110      D108
   1                    0.41007   0.40259   0.38074   0.37260   0.36512
                         D112       D10       D11       D12       D14
   1                    0.34327  -0.10839  -0.10741  -0.10310  -0.10271
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-5.73696371D-02 EMin=-5.73689908D-02
 I=     1 Eig=   -5.74D-02 Dot1= -1.16D-04
 I=     1 Stepn= -6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.16D-04.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad= -1.12D-04.
 Skip linear search -- no minimum in search direction.
 Maximum step size (   0.315) exceeded in Quadratic search.
    -- Step size not scaled.
 Iteration  1 RMS(Cart)=  0.15884956 RMS(Int)=  0.00772993
 Iteration  2 RMS(Cart)=  0.02003542 RMS(Int)=  0.00149940
 Iteration  3 RMS(Cart)=  0.00033747 RMS(Int)=  0.00149598
 New curvilinear step failed, DQL= 2.94D-06 SP=-1.60D-01.
 ITry= 1 IFail=1 DXMaxC= 8.06D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08159421 RMS(Int)=  0.00200215
 Iteration  2 RMS(Cart)=  0.00503141 RMS(Int)=  0.00037747
 Iteration  3 RMS(Cart)=  0.00001835 RMS(Int)=  0.00037744
 New curvilinear step failed, DQL= 7.25D-05 SP=-7.65D-05.
 ITry= 2 IFail=1 DXMaxC= 4.04D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.04079710 RMS(Int)=  0.00050187
 Iteration  2 RMS(Cart)=  0.00126308 RMS(Int)=  0.00009464
 Iteration  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.00009464
 ITry= 3 IFail=0 DXMaxC= 2.02D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00004   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25071   0.00005   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00008   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00001   0.00000   0.00000   0.00000   7.77060
    Y8        4.32171  -0.00008   0.00000   0.00000   0.00000   4.32171
    Z8        4.84352   0.00004   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850   0.00002   0.00000   0.00000   0.00000  -5.43850
   Y34       -6.71216   0.00007   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93086  -0.00006   0.00000  -0.00796  -0.00191   2.92895
    R2        2.07123   0.00003   0.00000   0.01228   0.00320   2.07443
    R3        2.06877  -0.00002   0.00000  -0.01552  -0.00401   2.06476
    R4        2.07579   0.00000   0.00000  -0.00140  -0.00037   2.07541
    R5        2.84224   0.00004   0.00000   0.01536   0.00398   2.84622
    R6        2.06985   0.00002   0.00000   0.00010   0.00003   2.06988
    R7        2.07754  -0.00001   0.00000  -0.00031  -0.00007   2.07747
    R8        2.61872   0.00000   0.00000  -0.00191  -0.00037   2.61835
    R9        2.65158   0.00000   0.00000  -0.01209  -0.00301   2.64857
   R10        2.66343   0.00005   0.00000  -0.00326  -0.00073   2.66269
   R11        2.03686   0.00000   0.00000  -0.00322  -0.00080   2.03606
   R12        2.57458  -0.00002   0.00000  -0.00385  -0.00092   2.57366
   R13        1.91691   0.00000   0.00000  -0.00502  -0.00125   1.91566
   R14        2.55216   0.00001   0.00000   0.00179   0.00047   2.55263
   R15        2.03823   0.00000   0.00000  -0.00071  -0.00017   2.03805
   R16        3.83640   0.00001   0.00000  -0.00084  -0.00005   3.83634
   R17        2.91643   0.00003   0.00000   0.00265   0.00057   2.91700
   R18        2.07330  -0.00004   0.00000  -0.01181  -0.00287   2.07043
   R19        2.07306  -0.00004   0.00000  -0.02515  -0.00631   2.06675
   R20        2.06809  -0.00001   0.00000  -0.00692  -0.00174   2.06635
   R21        2.84484   0.00001   0.00000   0.01685   0.00421   2.84905
   R22        2.07820  -0.00004   0.00000  -0.02650  -0.00663   2.07158
   R23        2.07813  -0.00004   0.00000  -0.02447  -0.00612   2.07202
   R24        2.61746   0.00002   0.00000   0.03073   0.00778   2.62523
   R25        2.65470  -0.00013   0.00000  -0.03672  -0.00923   2.64547
   R26        2.66736  -0.00005   0.00000  -0.00460  -0.00111   2.66625
   R27        2.03598  -0.00003   0.00000  -0.01609  -0.00402   2.03196
   R28        2.57628   0.00001   0.00000  -0.00366  -0.00098   2.57530
   R29        1.91795   0.00000   0.00000  -0.00251  -0.00063   1.91733
   R30        2.54911  -0.00002   0.00000  -0.00894  -0.00223   2.54688
   R31        2.03790  -0.00003   0.00000  -0.01592  -0.00398   2.03392
   R32        3.83285   0.00000   0.00000  -0.04349  -0.01083   3.82201
   R33        1.84631  -0.00005   0.00000  -0.01619  -0.00404   1.84227
   R34        1.84518   0.00001   0.00000  -0.01218  -0.00304   1.84213
   R35        3.90912   0.00011   0.00000   0.10548   0.02637   3.93549
   R36        2.07315   0.00002   0.00000  -0.01035  -0.00265   2.07050
   R37        2.07438   0.00004   0.00000  -0.00771  -0.00190   2.07248
   R38        2.07025   0.00000   0.00000  -0.00498  -0.00118   2.06907
   R39        2.91308   0.00007   0.00000   0.02134   0.00530   2.91838
   R40        2.07750   0.00005   0.00000  -0.00181  -0.00045   2.07705
   R41        2.07547   0.00010   0.00000  -0.02243  -0.00561   2.06986
   R42        2.95502  -0.00023   0.00000  -0.01842  -0.00467   2.95035
   R43        2.07453  -0.00001   0.00000  -0.00125  -0.00031   2.07422
   R44        2.06891   0.00007   0.00000  -0.00643  -0.00161   2.06730
   R45        2.86248  -0.00017   0.00000   0.02768   0.00690   2.86938
   R46        2.44113  -0.00010   0.00000  -0.00932  -0.00229   2.43883
   R47        2.54169   0.00003   0.00000   0.01116   0.00279   2.54448
   R48        3.74021   0.00018   0.00000   0.05467   0.01368   3.75390
   R49        1.91813   0.00003   0.00000   0.00042   0.00010   1.91823
   R50        1.91674  -0.00009   0.00000  -0.00095  -0.00024   1.91650
    A1        1.94677   0.00001   0.00000  -0.00294  -0.00084   1.94593
    A2        1.91449   0.00001   0.00000   0.01203   0.00306   1.91755
    A3        1.95787   0.00002   0.00000  -0.02389  -0.00598   1.95189
    A4        1.88441  -0.00001   0.00000  -0.00071  -0.00017   1.88424
    A5        1.89175  -0.00002   0.00000   0.00024  -0.00001   1.89174
    A6        1.86535  -0.00001   0.00000   0.01673   0.00430   1.86965
    A7        1.98209   0.00001   0.00000  -0.03197  -0.00768   1.97441
    A8        1.91457  -0.00002   0.00000   0.00770   0.00191   1.91648
    A9        1.90853   0.00002   0.00000  -0.00878  -0.00237   1.90616
   A10        1.88817   0.00000   0.00000   0.02918   0.00721   1.89538
   A11        1.91096  -0.00001   0.00000   0.00963   0.00230   1.91326
   A12        1.85518   0.00000   0.00000  -0.00363  -0.00088   1.85429
   A13        2.30951  -0.00001   0.00000   0.01912   0.00479   2.31430
   A14        2.14650   0.00001   0.00000  -0.00916  -0.00228   2.14422
   A15        1.82717   0.00000   0.00000  -0.00991  -0.00253   1.82464
   A16        1.91329   0.00000   0.00000  -0.00058  -0.00012   1.91317
   A17        2.23539  -0.00003   0.00000  -0.00121  -0.00034   2.23505
   A18        2.13449   0.00003   0.00000   0.00202   0.00047   2.13495
   A19        1.91339   0.00000   0.00000   0.02166   0.00544   1.91883
   A20        2.18077  -0.00001   0.00000  -0.02436  -0.00610   2.17467
   A21        2.18897   0.00001   0.00000   0.00271   0.00066   2.18964
   A22        1.91062   0.00002   0.00000  -0.02110  -0.00524   1.90537
   A23        2.16759   0.00000   0.00000   0.01267   0.00315   2.17074
   A24        2.20498  -0.00002   0.00000   0.00842   0.00208   2.20706
   A25        1.86030  -0.00002   0.00000   0.00993   0.00242   1.86272
   A26        2.22050   0.00014   0.00000   0.19371   0.04852   2.26902
   A27        2.20216  -0.00011   0.00000  -0.20318  -0.05084   2.15133
   A28        1.94535   0.00002   0.00000   0.01012   0.00251   1.94787
   A29        1.94611   0.00002   0.00000  -0.00479  -0.00115   1.94495
   A30        1.91635   0.00000   0.00000   0.02248   0.00565   1.92200
   A31        1.89959  -0.00002   0.00000  -0.01184  -0.00300   1.89659
   A32        1.87736  -0.00001   0.00000  -0.01621  -0.00411   1.87325
   A33        1.87652  -0.00002   0.00000  -0.00076  -0.00017   1.87635
   A34        1.97324   0.00008   0.00000   0.02885   0.00728   1.98052
   A35        1.90845   0.00003   0.00000  -0.01613  -0.00409   1.90436
   A36        1.90944  -0.00006   0.00000  -0.00262  -0.00065   1.90879
   A37        1.90613  -0.00005   0.00000  -0.01636  -0.00409   1.90203
   A38        1.90597  -0.00001   0.00000   0.00566   0.00138   1.90736
   A39        1.85699   0.00000   0.00000  -0.00118  -0.00029   1.85669
   A40        2.30763   0.00000   0.00000   0.01647   0.00424   2.31187
   A41        2.14920   0.00000   0.00000  -0.01420  -0.00370   2.14550
   A42        1.82635   0.00000   0.00000  -0.00227  -0.00056   1.82579
   A43        1.91329   0.00001   0.00000   0.01027   0.00251   1.91580
   A44        2.23588   0.00001   0.00000   0.00161   0.00043   2.23631
   A45        2.13390  -0.00003   0.00000  -0.01175  -0.00291   2.13099
   A46        1.91364   0.00001   0.00000  -0.01017  -0.00254   1.91110
   A47        2.18317  -0.00001   0.00000  -0.00310  -0.00078   2.18239
   A48        2.18637   0.00000   0.00000   0.01328   0.00332   2.18969
   A49        1.91051   0.00001   0.00000   0.03370   0.00848   1.91898
   A50        2.16787  -0.00001   0.00000  -0.01974  -0.00496   2.16291
   A51        2.20481   0.00000   0.00000  -0.01395  -0.00351   2.20130
   A52        1.86098  -0.00003   0.00000  -0.03154  -0.00790   1.85308
   A53        2.16263   0.00012   0.00000   0.03356   0.00868   2.17131
   A54        2.25920  -0.00009   0.00000  -0.00190  -0.00075   2.25845
   A55        1.94696  -0.00004   0.00000  -0.01579  -0.00408   1.94288
   A56        2.07812   0.00018   0.00000   0.07264   0.01803   2.09615
   A57        2.24588  -0.00014   0.00000  -0.03944  -0.00999   2.23589
   A58        1.88427  -0.00002   0.00000   0.00288   0.00075   1.88502
   A59        1.87839  -0.00004   0.00000  -0.00264  -0.00067   1.87772
   A60        1.94374   0.00004   0.00000   0.00324   0.00086   1.94460
   A61        1.88116   0.00001   0.00000   0.00429   0.00102   1.88218
   A62        1.94657   0.00002   0.00000  -0.02011  -0.00503   1.94155
   A63        1.92705  -0.00002   0.00000   0.01275   0.00316   1.93021
   A64        1.92037  -0.00001   0.00000  -0.00789  -0.00189   1.91848
   A65        1.91178  -0.00015   0.00000   0.04065   0.01018   1.92196
   A66        1.94336   0.00008   0.00000  -0.02015  -0.00520   1.93816
   A67        1.86019   0.00009   0.00000  -0.02347  -0.00588   1.85431
   A68        1.91104  -0.00002   0.00000   0.00037   0.00012   1.91116
   A69        1.91527   0.00002   0.00000   0.01055   0.00268   1.91795
   A70        1.90029  -0.00005   0.00000  -0.01041  -0.00272   1.89757
   A71        1.91443  -0.00019   0.00000  -0.02919  -0.00730   1.90713
   A72        1.95863   0.00058   0.00000   0.04906   0.01241   1.97104
   A73        1.87932   0.00008   0.00000   0.00289   0.00073   1.88005
   A74        1.91439  -0.00031   0.00000   0.01118   0.00270   1.91710
   A75        1.89516  -0.00013   0.00000  -0.02523  -0.00630   1.88886
   A76        2.14345  -0.00064   0.00000   0.02823   0.00718   2.15063
   A77        2.06008   0.00046   0.00000   0.00549   0.00132   2.06139
   A78        2.07924   0.00019   0.00000  -0.03438  -0.00868   2.07056
   A79        2.11098  -0.00007   0.00000  -0.00327  -0.00084   2.11014
   A80        2.11731   0.00003   0.00000   0.01314   0.00326   2.12057
   A81        2.05488   0.00004   0.00000  -0.00955  -0.00241   2.05246
   A82        1.92445  -0.00004   0.00000   0.07016   0.01778   1.94223
   A83        1.91253   0.00002   0.00000  -0.03989  -0.01033   1.90220
   A84        2.06002   0.00008   0.00000  -0.05822  -0.01466   2.04536
   A85        1.90799  -0.00004   0.00000  -0.01865  -0.00455   1.90344
   A86        2.02608   0.00007   0.00000   0.06280   0.01535   2.04143
   A87        1.59962  -0.00010   0.00000  -0.04800  -0.01205   1.58757
   A88        2.80004   0.00032   0.00000  -0.09662  -0.02426   2.77578
   A89        3.51209  -0.00020   0.00000   0.12143   0.03004   3.54213
    D1       -1.01241   0.00000   0.00000  -0.00804  -0.00199  -1.01440
    D2        1.10263   0.00000   0.00000   0.01329   0.00342   1.10605
    D3        3.13077   0.00000   0.00000   0.00827   0.00208   3.13285
    D4       -3.09936   0.00001   0.00000  -0.01319  -0.00327  -3.10263
    D5       -0.98432   0.00000   0.00000   0.00814   0.00215  -0.98218
    D6        1.04381   0.00000   0.00000   0.00311   0.00081   1.04462
    D7        1.11366   0.00000   0.00000  -0.02699  -0.00688   1.10679
    D8       -3.05449   0.00000   0.00000  -0.00566  -0.00146  -3.05595
    D9       -1.02635  -0.00001   0.00000  -0.01069  -0.00280  -1.02915
   D10        2.25086  -0.00004   0.00000  -0.01537  -0.00372   2.24714
   D11       -0.89281  -0.00003   0.00000   0.02889   0.00731  -0.88550
   D12        0.12111  -0.00002   0.00000  -0.02509  -0.00625   0.11486
   D13       -3.02257  -0.00001   0.00000   0.01916   0.00479  -3.01778
   D14       -1.89365  -0.00002   0.00000  -0.04190  -0.01042  -1.90407
   D15        1.24586   0.00000   0.00000   0.00235   0.00061   1.24648
   D16       -3.14123   0.00003   0.00000   0.05222   0.01292  -3.12831
   D17        0.00624   0.00001   0.00000   0.00712   0.00174   0.00798
   D18        0.00217   0.00002   0.00000   0.01385   0.00334   0.00551
   D19       -3.13355   0.00000   0.00000  -0.03125  -0.00783  -3.14138
   D20        3.14090  -0.00002   0.00000  -0.02878  -0.00705   3.13386
   D21        0.00950  -0.00001   0.00000  -0.02955  -0.00733   0.00217
   D22       -0.00228  -0.00001   0.00000   0.00508   0.00135  -0.00093
   D23       -3.13369   0.00000   0.00000   0.00431   0.00107  -3.13262
   D24       -0.00130  -0.00003   0.00000  -0.02781  -0.00685  -0.00815
   D25       -3.12119  -0.00004   0.00000  -0.04719  -0.01180  -3.13299
   D26        3.13482  -0.00001   0.00000   0.01417   0.00356   3.13839
   D27        0.01493  -0.00002   0.00000  -0.00521  -0.00138   0.01355
   D28        0.00156  -0.00001   0.00000  -0.02298  -0.00574  -0.00418
   D29       -3.13955   0.00001   0.00000  -0.00062  -0.00029  -3.13984
   D30        3.13291  -0.00001   0.00000  -0.02240  -0.00551   3.12740
   D31       -0.00820   0.00000   0.00000  -0.00004  -0.00005  -0.00826
   D32       -0.00017   0.00002   0.00000   0.03075   0.00761   0.00744
   D33        3.12002   0.00004   0.00000   0.05619   0.01367   3.13368
   D34        3.14093   0.00000   0.00000   0.00779   0.00201  -3.14025
   D35       -0.02207   0.00002   0.00000   0.03324   0.00807  -0.01400
   D36       -2.54687  -0.00008   0.00000  -0.10296  -0.02579  -2.57266
   D37        1.63542  -0.00001   0.00000  -0.09859  -0.02465   1.61077
   D38       -0.16131   0.00006   0.00000   0.01403   0.00328  -0.15803
   D39        0.62049  -0.00009   0.00000  -0.12987  -0.03237   0.58812
   D40       -1.48040  -0.00002   0.00000  -0.12550  -0.03123  -1.51163
   D41        3.00605   0.00005   0.00000  -0.01288  -0.00330   3.00275
   D42       -1.06421   0.00000   0.00000  -0.01021  -0.00258  -1.06679
   D43        3.09132  -0.00001   0.00000   0.00278   0.00070   3.09202
   D44        1.06396   0.00001   0.00000   0.01479   0.00372   1.06767
   D45        1.06259   0.00001   0.00000  -0.02167  -0.00548   1.05711
   D46       -1.06507   0.00000   0.00000  -0.00868  -0.00220  -1.06727
   D47       -3.09243   0.00001   0.00000   0.00333   0.00081  -3.09162
   D48        3.14050   0.00000   0.00000  -0.01101  -0.00274   3.13776
   D49        1.01285  -0.00001   0.00000   0.00198   0.00054   1.01339
   D50       -1.01452   0.00000   0.00000   0.01399   0.00355  -1.01097
   D51       -0.04399  -0.00005   0.00000   0.00705   0.00183  -0.04216
   D52        3.09767  -0.00007   0.00000  -0.02379  -0.00585   3.09182
   D53        2.08497   0.00000   0.00000  -0.00585  -0.00145   2.08351
   D54       -1.05656  -0.00002   0.00000  -0.03668  -0.00914  -1.06570
   D55       -2.17410  -0.00002   0.00000  -0.01322  -0.00331  -2.17742
   D56        0.96756  -0.00005   0.00000  -0.04406  -0.01100   0.95656
   D57       -3.14141  -0.00009   0.00000  -0.03764  -0.00937   3.13241
   D58       -0.01567   0.00001   0.00000  -0.02859  -0.00716  -0.02283
   D59        0.00012  -0.00007   0.00000  -0.01096  -0.00270  -0.00258
   D60        3.12586   0.00002   0.00000  -0.00190  -0.00049   3.12537
   D61        3.14077   0.00007   0.00000   0.02556   0.00631  -3.13611
   D62       -0.00266   0.00002   0.00000   0.03414   0.00850   0.00584
   D63       -0.00077   0.00005   0.00000   0.00196   0.00045  -0.00032
   D64        3.13899   0.00000   0.00000   0.01054   0.00264  -3.14156
   D65        0.00056   0.00006   0.00000   0.01609   0.00398   0.00454
   D66        3.11532   0.00014   0.00000   0.02011   0.00494   3.12026
   D67       -3.12628  -0.00002   0.00000   0.00753   0.00189  -3.12438
   D68       -0.01152   0.00005   0.00000   0.01155   0.00285  -0.00867
   D69        0.00117  -0.00001   0.00000   0.00820   0.00208   0.00325
   D70        3.14100  -0.00004   0.00000   0.01288   0.00326  -3.13893
   D71       -3.13859   0.00004   0.00000  -0.00038  -0.00012  -3.13871
   D72        0.00124   0.00001   0.00000   0.00430   0.00106   0.00231
   D73       -0.00105  -0.00003   0.00000  -0.01466  -0.00366  -0.00471
   D74       -3.11380  -0.00011   0.00000  -0.01967  -0.00487  -3.11867
   D75       -3.14083   0.00000   0.00000  -0.01945  -0.00487   3.13748
   D76        0.02960  -0.00008   0.00000  -0.02447  -0.00608   0.02352
   D77        0.52369  -0.00004   0.00000  -0.00479  -0.00084   0.52284
   D78        2.62731  -0.00007   0.00000  -0.02210  -0.00544   2.62187
   D79       -1.87796  -0.00019   0.00000  -0.06169  -0.01561  -1.89357
   D80       -2.65120   0.00005   0.00000  -0.00006   0.00029  -2.65091
   D81       -0.54758   0.00002   0.00000  -0.01738  -0.00430  -0.55188
   D82        1.23034  -0.00009   0.00000  -0.05697  -0.01448   1.21586
   D83       -2.05708  -0.00006   0.00000   0.03639   0.00908  -2.04800
   D84        2.11522   0.00001   0.00000  -0.01345  -0.00352   2.11170
   D85        0.04802  -0.00001   0.00000  -0.05741  -0.01419   0.03384
   D86        0.90192  -0.00005   0.00000   0.16507   0.04126   0.94318
   D87       -1.20897   0.00002   0.00000   0.11523   0.02866  -1.18031
   D88        3.00702   0.00000   0.00000   0.07127   0.01799   3.02501
   D89        3.10819  -0.00002   0.00000   0.00217   0.00053   3.10872
   D90        1.06878  -0.00003   0.00000   0.01133   0.00279   1.07157
   D91       -1.05285   0.00000   0.00000  -0.01622  -0.00405  -1.05691
   D92       -1.06863   0.00000   0.00000  -0.00578  -0.00138  -1.07001
   D93       -3.10804  -0.00001   0.00000   0.00338   0.00088  -3.10717
   D94        1.05351   0.00001   0.00000  -0.02417  -0.00597   1.04754
   D95        1.02244   0.00001   0.00000  -0.00503  -0.00129   1.02115
   D96       -1.01697   0.00000   0.00000   0.00413   0.00097  -1.01600
   D97       -3.13860   0.00003   0.00000  -0.02342  -0.00587   3.13871
   D98        1.04087  -0.00006   0.00000   0.04140   0.01030   1.05117
   D99       -1.01153  -0.00002   0.00000   0.06071   0.01513  -0.99640
   D100      -3.11964  -0.00010   0.00000   0.08037   0.02001  -3.09963
   D101      -3.11476  -0.00004   0.00000   0.01840   0.00459  -3.11017
   D102       1.11602   0.00001   0.00000   0.03771   0.00942   1.12544
   D103      -0.99209  -0.00008   0.00000   0.05737   0.01430  -0.97779
   D104      -1.07873   0.00006   0.00000  -0.00367  -0.00091  -1.07964
   D105      -3.13113   0.00011   0.00000   0.01564   0.00393  -3.12721
   D106       1.04394   0.00002   0.00000   0.03530   0.00880   1.05274
   D107       1.83576   0.00002   0.00000  -0.00657  -0.00166   1.83411
   D108      -1.27460  -0.00002   0.00000   0.01911   0.00485  -1.26974
   D109      -2.33284   0.00014   0.00000   0.02061   0.00515  -2.32769
   D110       0.83999   0.00009   0.00000   0.04629   0.01166   0.85164
   D111      -0.28343  -0.00002   0.00000   0.01582   0.00390  -0.27953
   D112       2.88939  -0.00006   0.00000   0.04150   0.01041   2.89981
   D113      -0.70474   0.00000   0.00000  -0.08491  -0.02152  -0.72627
   D114       1.48690   0.00019   0.00000  -0.00626  -0.00168   1.48523
   D115      -2.76041   0.00006   0.00000  -0.00691  -0.00197  -2.76238
   D116       2.54714  -0.00010   0.00000  -0.07143  -0.01787   2.52926
   D117      -1.54440   0.00009   0.00000   0.00722   0.00197  -1.54243
   D118       0.49147  -0.00004   0.00000   0.00657   0.00168   0.49315
   D119       3.11463  -0.00002   0.00000   0.02264   0.00565   3.12027
   D120      -0.01997   0.00000   0.00000  -0.03400  -0.00851  -0.02848
   D121       0.00309  -0.00005   0.00000   0.04622   0.01157   0.01466
   D122      -3.13151  -0.00003   0.00000  -0.01042  -0.00259  -3.13410
         Item               Value     Threshold  Converged?
 Maximum Force            0.000638     0.000450     NO 
 RMS     Force            0.000088     0.000300     YES
 Maximum Displacement     0.201735     0.001800     NO 
 RMS     Displacement     0.040901     0.001200     NO 
 Predicted change in Energy=-6.723165D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.142691    2.441477    0.544854
      3          6           0       -2.791720    2.016932    0.031887
      4          6           0       -2.268292    0.784076   -0.322927
      5          7           0       -1.739553    2.919140   -0.176311
      6          6           0       -0.641479    2.254914   -0.632233
      7          7           0       -0.927903    0.938391   -0.729042
      8          6           0        4.112022    2.286953    2.563083
      9          6           0        4.891659    1.568231    1.441327
     10          6           0        4.001628    0.893503    0.428603
     11          6           0        2.622187    0.758380    0.334787
     12          7           0        4.498712    0.234272   -0.701930
     13          6           0        3.460928   -0.267099   -1.429131
     14          7           0        2.291746    0.035072   -0.830687
     15          1           0       -3.543513    2.779119    2.637966
     16          1           0       -5.068915    3.551813    2.174707
     17          1           0       -3.543121    4.258552    1.646432
     18          1           0       -4.740046    1.544308    0.739820
     19          1           0       -4.675169    3.001518   -0.237058
     20          1           0       -2.758526   -0.175235   -0.306628
     21          1           0       -1.793291    3.916295   -0.001863
     22          1           0        0.300424    2.724781   -0.867156
     23          1           0        3.471613    3.081364    2.164113
     24          1           0        3.490485    1.587508    3.129297
     25          1           0        4.808100    2.752145    3.266460
     26          1           0        5.554855    0.818676    1.888609
     27          1           0        5.540357    2.289249    0.929902
     28          1           0        1.872155    1.115082    1.017730
     29          1           0        5.481091    0.145380   -0.939532
     30          1           0        3.580816   -0.819930   -2.344791
     31          8           0        0.310175   -0.554130   -3.458372
     32          1           0        0.037038   -1.382994   -3.892868
     33          1           0        0.398273    0.171666   -4.103138
     34          6           0       -2.877931   -3.551922    2.497945
     35          1           0       -2.344517   -4.252557    3.149908
     36          1           0       -2.714369   -2.538393    2.883658
     37          1           0       -3.947174   -3.773205    2.579025
     38          6           0       -2.407260   -3.675559    1.032280
     39          1           0       -2.980580   -2.987151    0.395505
     40          1           0       -2.610915   -4.683448    0.654895
     41          6           0       -0.884052   -3.357985    0.903810
     42          1           0       -0.322062   -4.072613    1.518843
     43          1           0       -0.689823   -2.355671    1.296758
     44          6           0       -0.387692   -3.410235   -0.530229
     45          8           0       -0.118376   -2.355924   -1.224117
     46          7           0       -0.264598   -4.616654   -1.115387
     47          1           0        0.045762   -4.699787   -2.078280
     48          1           0       -0.471082   -5.472945   -0.612724
     49         30           0        0.405945   -0.446310   -1.380797
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.549934   0.000000
     3  C    2.550386   1.506153   0.000000
     4  C    3.769768   2.648282   1.385570   0.000000
     5  N    3.092031   2.554078   1.401564   2.204441   0.000000
     6  C    4.342755   3.698490   2.263013   2.214849   1.361921
     7  N    4.687544   3.770536   2.283873   1.409036   2.210804
     8  C    8.270345   8.499260   7.358092   7.162129   6.491908
     9  C    9.129303   9.120620   7.824460   7.415685   6.958066
    10  C    8.532804   8.290939   6.897032   6.315747   6.118029
    11  C    7.307997   6.974276   5.566515   4.934575   4.894372
    12  N    9.440946   9.005558   7.541005   6.799873   6.811809
    13  C    8.943209   8.309514   6.815202   5.928964   6.226289
    14  N    7.625457   7.006060   5.523896   4.648954   4.999742
    15  H    1.097743   2.203210   2.817405   3.791210   3.345748
    16  H    1.092622   2.178798   3.483269   4.662836   4.124587
    17  H    1.098261   2.207877   2.862904   4.192320   2.892970
    18  H    2.180036   1.095334   2.126150   2.795881   3.425261
    19  H    2.175413   1.099348   2.142224   3.273757   2.937400
    20  H    4.287788   3.080278   2.218398   1.077438   3.260436
    21  H    2.977340   2.827307   2.146062   3.184259   1.013725
    22  H    5.160692   4.670685   3.297072   3.265091   2.162532
    23  H    7.544584   7.810831   6.701399   6.664039   5.714906
    24  H    7.854590   8.103949   7.017439   6.762164   6.328790
    25  H    9.003267   9.360572   8.292181   8.175104   7.399481
    26  H    9.933993   9.923787   8.634150   8.129804   7.866653
    27  H    9.697917   9.691896   8.384754   8.050474   7.390369
    28  H    6.377971   6.177484   4.851489   4.364656   4.210082
    29  H   10.427329  10.004631   8.537316   7.800069   7.772641
    30  H    9.636384   8.867885   7.369233   6.393186   6.854872
    31  O    7.872215   6.695334   5.330480   4.274377   5.199703
    32  H    8.457488   7.196533   5.913126   4.770242   5.956293
    33  H    8.056238   6.883039   5.538906   4.666434   5.247750
    34  C    6.993311   6.429232   6.091060   5.208633   7.093814
    35  H    7.864887   7.404716   7.016305   6.118338   7.928615
    36  H    6.091694   5.684120   5.374902   4.638962   6.332325
    37  H    7.121623   6.542045   6.430293   5.657630   7.566567
    38  C    7.220610   6.377102   5.792499   4.663072   6.737698
    39  H    6.545686   5.553631   5.020830   3.904568   6.062293
    40  H    8.206093   7.288553   6.731709   5.564830   7.697370
    41  C    7.442102   6.661932   5.769677   4.536262   6.426573
    42  H    8.279637   7.614409   6.737418   5.546833   7.332628
    43  H    6.612707   5.958212   5.013734   3.869490   5.576333
    44  C    8.011951   7.035507   5.962337   4.601290   6.481803
    45  O    7.546027   6.506875   5.276947   3.910738   5.617153
    46  N    9.267022   8.222726   7.190761   5.814693   7.735990
    47  H    9.810726   8.684563   7.590680   6.205551   8.053129
    48  H    9.795434   8.801067   7.867600   6.516460   8.498621
    49  Zn   6.659551   5.721672   4.276481   3.128015   4.168956
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350794   0.000000
     8  C    5.727726   6.169081   0.000000
     9  C    5.948681   6.242957   1.543610   0.000000
    10  C    4.953509   5.063836   2.551449   1.507655   0.000000
    11  C    3.718367   3.710428   3.085684   2.651564   1.389214
    12  N    5.523533   5.472173   3.875995   2.554878   1.399923
    13  C    4.881120   4.604907   4.783814   3.695261   2.256220
    14  N    3.683869   3.345514   4.461170   3.777852   2.290504
    15  H    4.403498   4.643968   7.671705   8.605250   8.084923
    16  H    5.400283   5.692953   9.275792  10.182607   9.611984
    17  H    4.198382   4.848269   7.957931   8.855812   8.350442
    18  H    4.380153   4.130026   9.068347   9.657247   8.771388
    19  H    4.121194   4.305873   9.250196   9.818121   8.953973
    20  H    3.239372   2.183982   7.842324   8.038679   6.883491
    21  H    2.117599   3.185216   6.641267   7.230820   6.550088
    22  H    1.078491   2.172338   5.146505   5.267461   4.327988
    23  H    5.041835   5.684930   1.095623   2.197390   2.842472
    24  H    5.627403   5.901720   1.093678   2.193833   2.834900
    25  H    6.719000   7.221875   1.093466   2.177096   3.486887
    26  H    6.841928   6.992323   2.166222   1.096231   2.133010
    27  H    6.376248   6.812878   2.169660   1.096464   2.137076
    28  H    3.215579   3.304960   2.962837   3.082561   2.220545
    29  H    6.483088   6.461299   4.327701   2.835564   2.149488
    30  H    5.496843   5.102047   5.832848   4.664366   3.287043
    31  O    4.096758   3.348088   7.667053   7.035727   5.552570
    32  H    4.932190   4.041006   8.470732   7.792991   6.290908
    33  H    4.179495   3.705554   7.918640   7.272001   5.834543
    34  C    6.965564   5.863358   9.108027   9.364772   8.448214
    35  H    7.717001   6.633173   9.208499   9.442619   8.611677
    36  H    6.295567   5.322696   8.365785   8.763353   7.931571
    37  H    7.588018   6.500649  10.083472  10.389912   9.464984
    38  C    6.407737   5.155510   8.966378   8.996603   7.893959
    39  H    5.831542   4.570336   9.100526   9.155184   7.988228
    40  H    7.326407   6.029334   9.870438   9.797478   8.653282
    41  C    5.824337   4.596409   7.718760   7.610214   6.493907
    42  H    6.690796   5.525413   7.822763   7.681668   6.674221
    43  H    4.998083   3.874454   6.798180   6.824283   5.772394
    44  C    5.671748   4.386560   7.891385   7.519555   6.221547
    45  O    4.678011   3.428256   7.334538   6.899567   5.501335
    46  N    6.898835   5.607830   8.963578   8.448466   7.137676
    47  H    7.136611   5.878564   9.321548   8.669394   7.295083
    48  H    7.729762   6.428642   9.555449   9.086048   7.849914
    49  Zn   2.992332   2.030106   6.062996   5.669602   4.242401
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.206993   0.000000
    13  C    2.206014   1.362788   0.000000
    14  N    1.410919   2.219675   1.347749   0.000000
    15  H    6.885047   9.072405   8.653491   7.321994   0.000000
    16  H    8.386992  10.527137  10.016485   8.693630   1.771586
    17  H    7.209899   9.294122   8.888043   7.617058   1.780972
    18  H    7.415133   9.441900   8.674186   7.361411   2.561134
    19  H    7.655722   9.593428   8.848784   7.595400   3.097720
    20  H    5.498648   7.279524   6.320606   5.081744   4.244413
    21  H    5.438953   7.323708   6.866200   5.695469   3.365285
    22  H    3.271389   4.884215   4.388160   3.346823   5.202373
    23  H    3.076397   4.168341   4.911591   4.431795   7.037605
    24  H    3.041494   4.186415   4.921353   4.419107   7.151117
    25  H    4.165096   4.709939   5.742759   5.522783   8.375271
    26  H    3.319419   2.857946   4.070729   4.319315   9.337300
    27  H    3.348648   2.823266   4.052651   4.328332   9.256033
    28  H    1.075265   3.260653   3.228274   2.181541   5.892677
    29  H    3.189513   1.014606   2.119176   3.193108  10.058755
    30  H    3.254253   2.157050   1.076303   2.164541   9.409414
    31  O    4.632076   5.075765   3.758650   3.343428   7.945237
    32  H    5.398291   5.718757   4.363284   4.058519   8.532017
    33  H    4.998520   5.327827   4.089338   3.783231   8.232798
    34  C    7.315002   8.887595   8.148198   7.118419   6.367471
    35  H    7.596219   9.044228   8.399682   7.464840   7.151513
    36  H    6.770841   8.518959   7.867224   6.743907   5.387372
    37  H    8.290257   9.907448   9.123490   8.065559   6.565010
    38  C    6.741042   8.123220   7.218848   6.270573   6.747752
    39  H    6.739709   8.217161   7.226410   6.199581   6.212519
    40  H    7.556540   8.750527   7.791955   6.964730   7.777674
    41  C    5.437090   6.667597   5.820226   4.960545   6.909709
    42  H    5.780059   6.835273   6.122377   5.406049   7.653523
    43  H    4.646731   6.133796   5.387145   4.373949   6.025649
    44  C    5.213921   6.098267   5.049673   4.374907   7.635756
    45  O    4.431676   5.319708   4.149293   3.417651   7.281202
    46  N    6.271165   6.811134   5.735556   5.315497   8.918318
    47  H    6.500188   6.787344   5.633247   5.387006   9.542531
    48  H    7.021075   7.568298   6.574804   6.165954   9.386340
    49  Zn   3.050612   4.204140   3.060617   2.022523   6.492462
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762556   0.000000
    18  H    2.489405   3.101886   0.000000
    19  H    2.504890   2.531641   1.755552   0.000000
    20  H    5.038433   4.908003   2.824588   3.710811   0.000000
    21  H    3.949686   2.428152   3.854838   3.032714   4.214876
    22  H    6.226292   4.841840   5.420537   5.022961   4.252230
    23  H    8.553482   7.131638   8.474815   8.493648   7.451485
    24  H    8.833633   7.668440   8.570479   8.944813   7.345951
    25  H    9.969294   8.639250   9.950370  10.112825   8.865120
    26  H   10.973440   9.729571  10.384182  10.674111   8.655589
    27  H   10.756406   9.322078  10.309110  10.306605   8.744950
    28  H    7.446792   6.293003   6.631943   6.928246   4.986186
    29  H   11.515421  10.248990  10.452218  10.573581   8.270106
    30  H   10.693729   9.616200   9.183745   9.338484   6.690067
    31  O    8.804826   8.004300   6.894417   6.919043   4.415199
    32  H    9.340158   8.679195   7.269898   7.402282   4.704782
    33  H    8.984814   8.080518   7.193101   6.978141   4.949667
    34  C    7.440965   7.884863   5.703511   7.325155   4.391117
    35  H    8.323554   8.725598   6.719428   8.338170   5.361305
    36  H    6.567885   6.958162   5.036651   6.653888   3.970440
    37  H    7.421433   8.095808   5.682188   7.372731   4.762905
    38  C    7.786171   8.038499   5.724895   7.165053   3.764084
    39  H    7.091175   7.374380   4.873232   6.255872   2.906746
    40  H    8.727607   9.044971   6.582199   8.007211   4.611973
    41  C    8.177626   8.101467   6.239235   7.491157   3.886993
    42  H    9.005257   8.933074   7.188550   8.489762   4.945529
    43  H    7.405783   7.211902   5.650161   6.850916   3.406565
    44  C    8.814797   8.573499   6.715914   7.718743   4.016974
    45  O    8.423847   7.982494   6.358355   7.102171   3.545078
    46  N   10.031453   9.856248   7.837657   8.846533   5.157516
    47  H   10.598903  10.344341   8.356696   9.218861   5.610201
    48  H   10.505052  10.451949   8.324378   9.467418   5.778567
    49  Zn   7.655109   6.847989   5.911073   6.246069   3.352790
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.559703   0.000000
    23  H    5.753936   4.401384   0.000000
    24  H    6.568539   5.238465   1.778635   0.000000
    25  H    7.457583   6.116100   1.763449   1.763888   0.000000
    26  H    8.195388   6.231896   3.087970   2.528247   2.488859
    27  H    7.569535   5.556618   2.535828   3.087355   2.491983
    28  H    4.724602   2.935006   2.781857   2.702017   4.044322
    29  H    8.247161   5.787734   4.721294   4.753696   4.993848
    30  H    7.536721   5.050678   5.963408   5.980766   6.764028
    31  O    6.029653   4.179204   7.404312   7.622229   8.739917
    32  H    6.824404   5.108632   8.271265   8.370244   9.545596
    33  H    5.970398   4.123050   7.562420   7.992153   8.967520
    34  C    7.949828   7.798901   9.188506   8.207867   9.970304
    35  H    8.773121   8.474417   9.411990   8.255545  10.011961
    36  H    7.130051   7.131520   8.388432   7.455442   9.204558
    37  H    8.392175   8.493648  10.109187   9.184705  10.941096
    38  C    7.686524   7.204426   9.027635   8.178065   9.918082
    39  H    7.016062   6.707120   9.032477   8.383067  10.091850
    40  H    8.663453   8.103973   9.978335   9.092559  10.823589
    41  C    7.386617   6.445102   7.875620   6.967587   8.678502
    42  H    8.264364   7.230840   8.123283   7.011851   8.714933
    43  H    6.499355   5.610178   6.901536   6.031735   7.758651
    44  C    7.478832   6.182673   8.018390   7.308203   8.909884
    45  O    6.606055   5.110418   7.343856   6.893965   8.398084
    46  N    8.740026   7.367328   9.163726   8.402953   9.961528
    47  H    9.051547   7.527010   9.501614   8.860872  10.333315
    48  H    9.501538   8.237880   9.819973   8.918898  10.515224
    49  Zn   5.076457   3.214152   5.865935   5.830245   7.155843
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.755539   0.000000
    28  H    3.795862   3.852543   0.000000
    29  H    2.908119   2.845078   4.218485   0.000000
    30  H    4.950104   4.922439   4.239143   2.552963   0.000000
    31  O    7.614556   7.395712   5.026085   5.794156   3.465228
    32  H    8.289701   8.187246   5.807065   6.379329   3.907934
    33  H    7.931582   7.500445   5.411621   5.986997   3.768770
    34  C    9.517631  10.365598   6.821678   9.765222   8.522399
    35  H    9.471449  10.483076   7.151087   9.864356   8.779761
    36  H    8.979983   9.760318   6.153517   9.433186   8.361767
    37  H   10.575944  11.379200   7.758710  10.799433   9.467652
    38  C    9.182958   9.937506   6.423694   8.984081   7.444211
    39  H    9.464001  10.036550   6.384709   9.121127   7.433571
    40  H    9.923467  10.730208   7.338426   9.557214   7.890653
    41  C    7.737819   8.553652   5.255281   7.495767   6.077020
    42  H    7.655037   8.671108   5.654899   7.583645   6.382795
    43  H    7.030132   7.779782   4.322928   7.023990   5.818740
    44  C    7.684291   8.352118   5.289762   6.874049   5.074581
    45  O    7.207822   7.631428   4.586498   6.139344   4.159232
    46  N    8.510748   9.250525   6.478325   7.464639   5.541999
    47  H    8.748699   9.385433   6.836204   7.369884   5.255561
    48  H    9.063833   9.938247   7.179919   8.191505   6.408469
    49  Zn   6.229003   6.259776   3.215688   5.128540   3.338964
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.974888   0.000000
    33  H    0.974815   1.609867   0.000000
    34  C    7.391109   7.351448   8.256690   0.000000
    35  H    8.024656   7.969120   8.927671   1.095662   0.000000
    36  H    7.301131   7.404491   8.114695   1.096708   1.773707
    37  H    8.058389   7.966960   8.893605   1.094906   1.767539
    38  C    6.106859   5.957141   7.003190   1.544342   2.195725
    39  H    5.621479   5.483564   6.452330   2.179394   3.097186
    40  H    6.519432   6.211827   7.434125   2.179101   2.545923
    41  C    5.321316   5.268502   6.258779   2.560163   2.824566
    42  H    6.127978   6.053893   7.080922   2.786077   2.604433
    43  H    5.182355   5.329789   6.060550   2.767975   3.125756
    44  C    4.149503   3.949360   5.119906   3.923163   4.252302
    45  O    2.902070   2.844816   3.865799   4.785322   5.261655
    46  N    4.724833   4.273399   5.682786   4.584685   4.759345
    47  H    4.377333   3.780730   5.287284   5.550443   5.766056
    48  H    5.736098   5.267374   6.693310   4.377159   4.376815
    49  Zn   2.082574   2.706283   2.791611   5.955948   6.525323
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771261   0.000000
    38  C    2.194324   2.184786   0.000000
    39  H    2.542274   2.513950   1.099129   0.000000
    40  H    3.095051   2.513247   1.095324   1.755379   0.000000
    41  C    2.818083   3.515889   1.561256   2.188909   2.191088
    42  H    3.152726   3.788808   2.177715   3.083477   2.521581
    43  H    2.578842   3.776764   2.182119   2.541376   3.085632
    44  C    4.222340   4.740161   2.567194   2.785507   2.822819
    45  O    4.862745   5.579630   3.474443   3.348706   3.893687
    46  N    5.129611   5.284076   3.176340   3.509221   2.939993
    47  H    6.075424   6.204240   4.091693   4.267491   3.811620
    48  H    5.086120   5.015935   3.112141   3.673320   2.609416
    49  Zn   5.683199   6.760035   4.915802   4.591261   5.585590
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097630   0.000000
    43  H    1.093968   1.769876   0.000000
    44  C    1.518411   2.154472   2.131026   0.000000
    45  O    2.473552   3.242274   2.584833   1.290575   0.000000
    46  N    2.458684   2.690437   3.333363   1.346480   2.268062
    47  H    3.399684   3.669869   4.174548   2.060895   2.500047
    48  H    2.635048   2.554744   3.662154   2.066042   3.195939
    49  Zn   3.919359   4.699786   3.466363   3.184051   1.986476
                   46         47         48         49
    46  N    0.000000
    47  H    1.015085   0.000000
    48  H    1.014170   1.735729   0.000000
    49  Zn   4.232238   4.325308   5.160056   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.467632   -4.569931    0.862035
      2          6           0        3.645231   -3.495196   -0.240553
      3          6           0        2.386329   -2.715022   -0.514397
      4          6           0        2.119528   -1.356805   -0.576572
      5          7           0        1.151669   -3.328198   -0.767403
      6          6           0        0.194964   -2.380178   -0.969400
      7          7           0        0.752756   -1.155391   -0.853610
      8          6           0       -4.219323   -2.112581    2.670561
      9          6           0       -4.900244   -1.040624    1.793073
     10          6           0       -3.957357   -0.365501    0.829644
     11          6           0       -2.591342   -0.491646    0.610537
     12          7           0       -4.376663    0.594929   -0.098549
     13          6           0       -3.307739    1.016486   -0.831272
     14          7           0       -2.193384    0.372495   -0.431376
     15          1           0        3.133499   -4.124303    1.807980
     16          1           0        4.419121   -5.074902    1.045054
     17          1           0        2.743515   -5.341398    0.567635
     18          1           0        4.435018   -2.793586    0.048819
     19          1           0        3.988081   -3.979506   -1.166006
     20          1           0        2.806117   -0.538029   -0.438463
     21          1           0        0.999760   -4.330300   -0.786219
     22          1           0       -0.840390   -2.595394   -1.181221
     23          1           0       -3.795701   -2.920790    2.064151
     24          1           0       -3.423172   -1.680685    3.283537
     25          1           0       -4.949319   -2.562672    3.348935
     26          1           0       -5.352438   -0.280685    2.440943
     27          1           0       -5.723728   -1.498912    1.232645
     28          1           0       -1.891102   -1.121585    1.129224
     29          1           0       -5.330403    0.924016   -0.205822
     30          1           0       -3.367960    1.756182   -1.610792
     31          8           0       -0.318025    1.075939   -3.108447
     32          1           0        0.097655    1.904364   -3.410654
     33          1           0       -0.605908    0.528479   -3.861889
     34          6           0        3.849117    2.106412    2.908325
     35          1           0        3.526856    2.752069    3.732794
     36          1           0        3.496696    1.089020    3.116844
     37          1           0        4.943886    2.089159    2.910133
     38          6           0        3.316135    2.616097    1.551438
     39          1           0        3.680957    1.971133    0.739643
     40          1           0        3.706949    3.618407    1.345589
     41          6           0        1.755156    2.641060    1.535767
     42          1           0        1.405550    3.313318    2.329893
     43          1           0        1.375808    1.639060    1.756801
     44          6           0        1.183865    3.081003    0.199486
     45          8           0        0.644858    2.264645   -0.642307
     46          7           0        1.285194    4.380886   -0.136737
     47          1           0        0.934341    4.717789   -1.027690
     48          1           0        1.706820    5.058713    0.488820
     49         30           0       -0.290796    0.570062   -1.088432
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011267      0.1619058      0.1197396
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1918.8546932112 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12356 LenP2D=   47373.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987   -0.003072    0.002148    0.003482 Ang=  -0.59 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09053291     A.U. after   11 cycles
            NFock= 11  Conv=0.33D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12356 LenP2D=   47373.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000611623   -0.000032296   -0.000561734
      3        6          -0.000509745   -0.000756808   -0.000031542
      4        6           0.000758657   -0.001516593    0.000532445
      5        7          -0.000002054    0.003100700   -0.000155651
      6        6          -0.002333072   -0.000285684    0.001663246
      7        7           0.002229352    0.000231269   -0.001367990
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.002529145   -0.000372349    0.000560734
     10        6          -0.003925383    0.002374005    0.002872520
     11        6           0.002748836    0.001416129    0.001310452
     12        7          -0.001234064   -0.001022170   -0.001188141
     13        6           0.001247882   -0.001840910   -0.003651993
     14        7           0.003075984    0.000734023    0.002221573
     15        1          -0.000505188    0.000586851   -0.000694239
     16        1          -0.001152049    0.000471896    0.000292224
     17        1          -0.000247121    0.000396619    0.000513533
     18        1           0.000580910   -0.000253471   -0.000138345
     19        1           0.000191862   -0.000183496   -0.000273242
     20        1          -0.000003524   -0.000291418   -0.000292520
     21        1           0.000230476    0.000701613   -0.000117299
     22        1          -0.000084774    0.000193891    0.000023850
     23        1          -0.000549280    0.000666212   -0.000763466
     24        1          -0.001134509   -0.001455619    0.001221311
     25        1           0.000941457   -0.000164245    0.000098058
     26        1           0.001507362   -0.001573040    0.000870844
     27        1           0.000959954    0.001254344   -0.001271139
     28        1          -0.000817207    0.000727151    0.001312070
     29        1           0.000151493   -0.000237226   -0.000485061
     30        1           0.000150866   -0.000769933   -0.001429252
     31        8           0.001407883    0.000976239    0.002520222
     32        1          -0.000844492   -0.001992450   -0.000084764
     33        1          -0.000075295    0.001433743   -0.000904358
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000513359   -0.000632084    0.000496571
     36        1           0.000022957    0.000618390    0.000372590
     37        1          -0.000343289   -0.000096767   -0.000267974
     38        6          -0.000739572    0.002106949    0.000157129
     39        1          -0.000099228    0.000532320    0.000086828
     40        1          -0.000285716   -0.002224489    0.000447900
     41        6           0.000957109    0.001036235   -0.001647340
     42        1           0.000640462   -0.000017134   -0.000471616
     43        1           0.000503091    0.000657429    0.000573311
     44        6          -0.001599710   -0.004404141   -0.000535409
     45        8           0.001216259    0.003225357    0.001553925
     46        7           0.000297436   -0.000187610    0.001394237
     47        1          -0.000249906    0.000382447   -0.000121533
     48        1          -0.000254037    0.000139827    0.000251934
     49       30          -0.003397231   -0.002601960   -0.002087806
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004404141 RMS     0.001273363

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003967318 RMS     0.000878724
 Search for a local minimum.
 Step number  43 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   35   36   37   38   39
                                                     41   43   40
 ITU=  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.94486.
 Iteration  1 RMS(Cart)=  0.11180817 RMS(Int)=  0.00748372
 Iteration  2 RMS(Cart)=  0.02091514 RMS(Int)=  0.00016759
 Iteration  3 RMS(Cart)=  0.00032664 RMS(Int)=  0.00001610
 Iteration  4 RMS(Cart)=  0.00000008 RMS(Int)=  0.00001610
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00173  -0.00001   0.00000   0.00000  -7.67618
    Y1        6.25071   0.00078   0.00001   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00060   0.00000   0.00000   0.00000   3.45364
    X8        7.77060  -0.00002   0.00000   0.00000   0.00000   7.77060
    Y8        4.32171  -0.00044  -0.00001   0.00000   0.00000   4.32171
    Z8        4.84352   0.00139   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00022   0.00001   0.00000   0.00000  -5.43850
   Y34       -6.71216   0.00071   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00202   0.00000   0.00000   0.00000   4.72043
    R1        2.92895   0.00096   0.00207   0.00000   0.00207   2.93102
    R2        2.07443  -0.00103  -0.00322   0.00000  -0.00323   2.07120
    R3        2.06476   0.00126   0.00409   0.00000   0.00410   2.06886
    R4        2.07541   0.00014   0.00014   0.00000   0.00014   2.07555
    R5        2.84622  -0.00112  -0.00452   0.00000  -0.00453   2.84169
    R6        2.06988  -0.00013   0.00004   0.00000   0.00004   2.06993
    R7        2.07747   0.00001  -0.00008   0.00000  -0.00008   2.07739
    R8        2.61835   0.00104  -0.00009   0.00000  -0.00009   2.61826
    R9        2.64857   0.00086   0.00301   0.00000   0.00300   2.65157
   R10        2.66269  -0.00090   0.00116   0.00000   0.00116   2.66385
   R11        2.03606   0.00026   0.00062   0.00000   0.00062   2.03668
   R12        2.57366   0.00027   0.00139   0.00000   0.00139   2.57504
   R13        1.91566   0.00066   0.00130   0.00000   0.00130   1.91697
   R14        2.55263   0.00151  -0.00132   0.00000  -0.00132   2.55131
   R15        2.03805   0.00001   0.00015   0.00000   0.00015   2.03821
   R16        3.83634   0.00010   0.00028   0.00000   0.00027   3.83662
   R17        2.91700  -0.00048  -0.00088   0.00000  -0.00087   2.91613
   R18        2.07043   0.00108   0.00273   0.00000   0.00272   2.07315
   R19        2.06675   0.00221   0.00623   0.00000   0.00622   2.07297
   R20        2.06635   0.00059   0.00160   0.00000   0.00162   2.06797
   R21        2.84905  -0.00147  -0.00432   0.00000  -0.00434   2.84472
   R22        2.07158   0.00234   0.00638   0.00000   0.00638   2.07795
   R23        2.07202   0.00199   0.00611   0.00000   0.00611   2.07813
   R24        2.62523  -0.00385  -0.00778   0.00000  -0.00781   2.61743
   R25        2.64547   0.00397   0.00929   0.00000   0.00930   2.65477
   R26        2.66625   0.00148   0.00099   0.00000   0.00096   2.66721
   R27        2.03196   0.00164   0.00389   0.00000   0.00389   2.03584
   R28        2.57530  -0.00043   0.00090   0.00000   0.00091   2.57621
   R29        1.91733   0.00028   0.00055   0.00000   0.00055   1.91788
   R30        2.54688   0.00136   0.00201   0.00000   0.00201   2.54889
   R31        2.03392   0.00163   0.00383   0.00000   0.00383   2.03775
   R32        3.82201   0.00069   0.01053   0.00000   0.01051   3.83252
   R33        1.84227   0.00197   0.00408   0.00000   0.00408   1.84635
   R34        1.84213   0.00166   0.00300   0.00000   0.00300   1.84513
   R35        3.93549  -0.00157  -0.02926   0.00000  -0.02926   3.90624
   R36        2.07050   0.00095   0.00288   0.00000   0.00289   2.07339
   R37        2.07248   0.00071   0.00199   0.00000   0.00198   2.07446
   R38        2.06907   0.00033   0.00073   0.00000   0.00074   2.06982
   R39        2.91838  -0.00154  -0.00486   0.00000  -0.00487   2.91352
   R40        2.07705   0.00033  -0.00035   0.00000  -0.00035   2.07670
   R41        2.06986   0.00195   0.00694   0.00000   0.00694   2.07680
   R42        2.95035   0.00072  -0.00087   0.00000  -0.00089   2.94946
   R43        2.07422   0.00007   0.00289   0.00000   0.00289   2.07711
   R44        2.06730   0.00090   0.00190   0.00000   0.00190   2.06920
   R45        2.86938  -0.00256  -0.00344   0.00000  -0.00345   2.86593
   R46        2.43883   0.00169   0.00271   0.00000   0.00269   2.44152
   R47        2.54448  -0.00098  -0.00418   0.00000  -0.00418   2.54030
   R48        3.75390  -0.00058  -0.01327   0.00000  -0.01328   3.74061
   R49        1.91823   0.00001  -0.00015   0.00000  -0.00015   1.91808
   R50        1.91650   0.00006  -0.00016   0.00000  -0.00016   1.91635
    A1        1.94593   0.00006   0.00036   0.00000   0.00037   1.94630
    A2        1.91755  -0.00020  -0.00292   0.00000  -0.00292   1.91462
    A3        1.95189   0.00088   0.00583   0.00000   0.00584   1.95773
    A4        1.88424   0.00001   0.00033   0.00000   0.00032   1.88457
    A5        1.89174  -0.00034  -0.00065   0.00000  -0.00064   1.89110
    A6        1.86965  -0.00046  -0.00325   0.00000  -0.00326   1.86639
    A7        1.97441   0.00151   0.00673   0.00000   0.00672   1.98113
    A8        1.91648  -0.00014  -0.00274   0.00000  -0.00273   1.91375
    A9        1.90616  -0.00016   0.00350   0.00000   0.00351   1.90967
   A10        1.89538  -0.00093  -0.00776   0.00000  -0.00776   1.88763
   A11        1.91326  -0.00062  -0.00104   0.00000  -0.00103   1.91223
   A12        1.85429   0.00026   0.00085   0.00000   0.00085   1.85514
   A13        2.31430  -0.00088  -0.00619   0.00000  -0.00618   2.30812
   A14        2.14422  -0.00022   0.00386   0.00000   0.00385   2.14807
   A15        1.82464   0.00110   0.00235   0.00000   0.00236   1.82700
   A16        1.91317   0.00000   0.00028   0.00000   0.00028   1.91345
   A17        2.23505   0.00023  -0.00020   0.00000  -0.00020   2.23485
   A18        2.13495  -0.00023  -0.00011   0.00000  -0.00010   2.13485
   A19        1.91883  -0.00193  -0.00539   0.00000  -0.00540   1.91344
   A20        2.17467   0.00128   0.00677   0.00000   0.00677   2.18144
   A21        2.18964   0.00065  -0.00136   0.00000  -0.00135   2.18828
   A22        1.90537   0.00159   0.00520   0.00000   0.00520   1.91058
   A23        2.17074  -0.00101  -0.00322   0.00000  -0.00322   2.16752
   A24        2.20706  -0.00058  -0.00197   0.00000  -0.00197   2.20509
   A25        1.86272  -0.00076  -0.00241   0.00000  -0.00241   1.86031
   A26        2.26902  -0.00237  -0.06214   0.00000  -0.06213   2.20689
   A27        2.15133   0.00313   0.06457   0.00000   0.06455   2.21588
   A28        1.94787  -0.00035  -0.00252   0.00000  -0.00251   1.94535
   A29        1.94495   0.00022   0.00117   0.00000   0.00118   1.94613
   A30        1.92200  -0.00100  -0.00557   0.00000  -0.00559   1.91641
   A31        1.89659   0.00023   0.00276   0.00000   0.00278   1.89937
   A32        1.87325   0.00066   0.00404   0.00000   0.00404   1.87728
   A33        1.87635   0.00030   0.00038   0.00000   0.00038   1.87673
   A34        1.98052  -0.00128  -0.00650   0.00000  -0.00655   1.97397
   A35        1.90436   0.00047   0.00445   0.00000   0.00446   1.90882
   A36        1.90879   0.00049   0.00002   0.00000   0.00005   1.90884
   A37        1.90203   0.00047   0.00427   0.00000   0.00429   1.90632
   A38        1.90736   0.00007  -0.00208   0.00000  -0.00206   1.90529
   A39        1.85669  -0.00014   0.00025   0.00000   0.00025   1.85694
   A40        2.31187  -0.00093  -0.00308   0.00000  -0.00313   2.30874
   A41        2.14550   0.00047   0.00254   0.00000   0.00258   2.14809
   A42        1.82579   0.00046   0.00056   0.00000   0.00057   1.82636
   A43        1.91580  -0.00112  -0.00250   0.00000  -0.00249   1.91332
   A44        2.23631   0.00009  -0.00017   0.00000  -0.00018   2.23613
   A45        2.13099   0.00103   0.00267   0.00000   0.00266   2.13365
   A46        1.91110   0.00110   0.00238   0.00000   0.00237   1.91347
   A47        2.18239  -0.00009   0.00080   0.00000   0.00081   2.18320
   A48        2.18969  -0.00101  -0.00319   0.00000  -0.00318   2.18651
   A49        1.91898  -0.00322  -0.00829   0.00000  -0.00830   1.91068
   A50        2.16291   0.00164   0.00508   0.00000   0.00508   2.16799
   A51        2.20130   0.00158   0.00321   0.00000   0.00322   2.20451
   A52        1.85308   0.00278   0.00786   0.00000   0.00786   1.86095
   A53        2.17131  -0.00087  -0.00798   0.00000  -0.00805   2.16325
   A54        2.25845  -0.00191   0.00017   0.00000   0.00023   2.25868
   A55        1.94288   0.00068   0.00402   0.00000   0.00404   1.94692
   A56        2.09615  -0.00094  -0.01935   0.00000  -0.01933   2.07682
   A57        2.23589   0.00022   0.00868   0.00000   0.00870   2.24459
   A58        1.88502  -0.00004  -0.00029   0.00000  -0.00028   1.88474
   A59        1.87772   0.00022   0.00109   0.00000   0.00108   1.87880
   A60        1.94460  -0.00009  -0.00001   0.00000  -0.00001   1.94459
   A61        1.88218   0.00006  -0.00198   0.00000  -0.00198   1.88020
   A62        1.94155   0.00032   0.00411   0.00000   0.00411   1.94566
   A63        1.93021  -0.00046  -0.00302   0.00000  -0.00302   1.92719
   A64        1.91848  -0.00005   0.00104   0.00000   0.00105   1.91953
   A65        1.92196  -0.00101  -0.01779   0.00000  -0.01777   1.90419
   A66        1.93816   0.00073   0.00584   0.00000   0.00579   1.94395
   A67        1.85431   0.00050   0.00654   0.00000   0.00653   1.86084
   A68        1.91116  -0.00021   0.00118   0.00000   0.00120   1.91236
   A69        1.91795   0.00004   0.00318   0.00000   0.00319   1.92114
   A70        1.89757   0.00085   0.00248   0.00000   0.00246   1.90003
   A71        1.90713   0.00069   0.00862   0.00000   0.00860   1.91573
   A72        1.97104  -0.00155   0.01079   0.00000   0.01084   1.98188
   A73        1.88005  -0.00037  -0.00662   0.00000  -0.00661   1.87343
   A74        1.91710  -0.00030  -0.01569   0.00000  -0.01570   1.90139
   A75        1.88886   0.00071  -0.00052   0.00000  -0.00053   1.88833
   A76        2.15063  -0.00164  -0.01068   0.00000  -0.01074   2.13989
   A77        2.06139  -0.00070   0.00329   0.00000   0.00333   2.06472
   A78        2.07056   0.00235   0.00792   0.00000   0.00797   2.07853
   A79        2.11014  -0.00025   0.00002   0.00000   0.00002   2.11015
   A80        2.12057  -0.00020  -0.00353   0.00000  -0.00353   2.11704
   A81        2.05246   0.00045   0.00349   0.00000   0.00349   2.05596
   A82        1.94223  -0.00041  -0.01528   0.00000  -0.01528   1.92695
   A83        1.90220  -0.00006   0.02117   0.00000   0.02116   1.92336
   A84        2.04536   0.00097  -0.00361   0.00000  -0.00357   2.04179
   A85        1.90344   0.00005  -0.00197   0.00000  -0.00195   1.90148
   A86        2.04143  -0.00039  -0.00660   0.00000  -0.00662   2.03481
   A87        1.58757  -0.00014   0.01619   0.00000   0.01620   1.60378
   A88        2.77578   0.00132   0.03549   0.00000   0.03538   2.81116
   A89        3.54213  -0.00145  -0.00936   0.00000  -0.00931   3.53281
    D1       -1.01440   0.00003   0.00067   0.00000   0.00066  -1.01374
    D2        1.10605  -0.00023  -0.00669   0.00000  -0.00670   1.09935
    D3        3.13285  -0.00008  -0.00522   0.00000  -0.00522   3.12762
    D4       -3.10263   0.00011   0.00195   0.00000   0.00194  -3.10068
    D5       -0.98218  -0.00015  -0.00541   0.00000  -0.00542  -0.98759
    D6        1.04462   0.00000  -0.00394   0.00000  -0.00394   1.04068
    D7        1.10679   0.00026   0.00424   0.00000   0.00425   1.11104
    D8       -3.05595   0.00000  -0.00312   0.00000  -0.00311  -3.05906
    D9       -1.02915   0.00014  -0.00165   0.00000  -0.00163  -1.03078
   D10        2.24714   0.00008  -0.04663   0.00000  -0.04664   2.20051
   D11       -0.88550  -0.00013  -0.05435   0.00000  -0.05435  -0.93984
   D12        0.11486  -0.00009  -0.04204   0.00000  -0.04204   0.07282
   D13       -3.01778  -0.00030  -0.04975   0.00000  -0.04975  -3.06753
   D14       -1.90407   0.00046  -0.03820   0.00000  -0.03820  -1.94227
   D15        1.24648   0.00025  -0.04591   0.00000  -0.04591   1.20057
   D16       -3.12831  -0.00044  -0.00984   0.00000  -0.00983  -3.13815
   D17        0.00798   0.00009   0.00509   0.00000   0.00509   0.01307
   D18        0.00551  -0.00026  -0.00314   0.00000  -0.00314   0.00237
   D19       -3.14138   0.00027   0.01179   0.00000   0.01179  -3.12960
   D20        3.13386   0.00012   0.00507   0.00000   0.00506   3.13892
   D21        0.00217   0.00010   0.00286   0.00000   0.00285   0.00502
   D22       -0.00093  -0.00003  -0.00080   0.00000  -0.00080  -0.00173
   D23       -3.13262  -0.00005  -0.00301   0.00000  -0.00301  -3.13562
   D24       -0.00815   0.00048   0.00597   0.00000   0.00596  -0.00218
   D25       -3.13299   0.00050   0.00412   0.00000   0.00411  -3.12888
   D26        3.13839  -0.00002  -0.00795   0.00000  -0.00795   3.13044
   D27        0.01355   0.00000  -0.00979   0.00000  -0.00980   0.00375
   D28       -0.00418   0.00033   0.00460   0.00000   0.00460   0.00042
   D29       -3.13984  -0.00011   0.00003   0.00000   0.00003  -3.13981
   D30        3.12740   0.00035   0.00688   0.00000   0.00688   3.13428
   D31       -0.00826  -0.00009   0.00231   0.00000   0.00231  -0.00595
   D32        0.00744  -0.00048  -0.00638   0.00000  -0.00638   0.00106
   D33        3.13368  -0.00056  -0.00604   0.00000  -0.00604   3.12765
   D34       -3.14025  -0.00003  -0.00169   0.00000  -0.00169   3.14125
   D35       -0.01400  -0.00011  -0.00134   0.00000  -0.00134  -0.01534
   D36       -2.57266  -0.00008   0.04166   0.00000   0.04168  -2.53098
   D37        1.61077   0.00016   0.04008   0.00000   0.04008   1.65085
   D38       -0.15803  -0.00008   0.00932   0.00000   0.00930  -0.14873
   D39        0.58812  -0.00002   0.04034   0.00000   0.04037   0.62849
   D40       -1.51163   0.00022   0.03876   0.00000   0.03876  -1.47287
   D41        3.00275  -0.00001   0.00801   0.00000   0.00798   3.01073
   D42       -1.06679   0.00008   0.00513   0.00000   0.00511  -1.06168
   D43        3.09202   0.00001   0.00084   0.00000   0.00083   3.09285
   D44        1.06767  -0.00035  -0.00198   0.00000  -0.00200   1.06567
   D45        1.05711   0.00028   0.00773   0.00000   0.00774   1.06485
   D46       -1.06727   0.00021   0.00344   0.00000   0.00346  -1.06381
   D47       -3.09162  -0.00015   0.00062   0.00000   0.00063  -3.09099
   D48        3.13776   0.00014   0.00532   0.00000   0.00532  -3.14011
   D49        1.01339   0.00007   0.00103   0.00000   0.00104   1.01443
   D50       -1.01097  -0.00030  -0.00179   0.00000  -0.00179  -1.01276
   D51       -0.04216  -0.00015   0.01062   0.00000   0.01062  -0.03154
   D52        3.09182  -0.00007   0.01662   0.00000   0.01663   3.10844
   D53        2.08351  -0.00007   0.01501   0.00000   0.01501   2.09852
   D54       -1.06570   0.00000   0.02101   0.00000   0.02101  -1.04469
   D55       -2.17742   0.00005   0.01653   0.00000   0.01654  -2.16088
   D56        0.95656   0.00012   0.02254   0.00000   0.02255   0.97911
   D57        3.13241   0.00017   0.00724   0.00000   0.00725   3.13966
   D58       -0.02283   0.00004   0.00705   0.00000   0.00705  -0.01577
   D59       -0.00258   0.00011   0.00203   0.00000   0.00204  -0.00053
   D60        3.12537  -0.00002   0.00184   0.00000   0.00184   3.12721
   D61       -3.13611  -0.00006  -0.00448   0.00000  -0.00449  -3.14060
   D62        0.00584  -0.00009  -0.00805   0.00000  -0.00806  -0.00222
   D63       -0.00032  -0.00001   0.00009   0.00000   0.00009  -0.00024
   D64       -3.14156  -0.00005  -0.00348   0.00000  -0.00348   3.13815
   D65        0.00454  -0.00016  -0.00342   0.00000  -0.00343   0.00111
   D66        3.12026  -0.00007  -0.00176   0.00000  -0.00177   3.11848
   D67       -3.12438  -0.00003  -0.00322   0.00000  -0.00322  -3.12760
   D68       -0.00867   0.00006  -0.00156   0.00000  -0.00156  -0.01023
   D69        0.00325  -0.00010  -0.00230   0.00000  -0.00229   0.00096
   D70       -3.13893  -0.00005  -0.00397   0.00000  -0.00396   3.14030
   D71       -3.13871  -0.00006   0.00129   0.00000   0.00129  -3.13742
   D72        0.00231  -0.00001  -0.00039   0.00000  -0.00039   0.00192
   D73       -0.00471   0.00015   0.00346   0.00000   0.00346  -0.00125
   D74       -3.11867   0.00003   0.00183   0.00000   0.00184  -3.11683
   D75        3.13748   0.00010   0.00517   0.00000   0.00517  -3.14053
   D76        0.02352  -0.00002   0.00355   0.00000   0.00355   0.02707
   D77        0.52284   0.00022  -0.00501   0.00000  -0.00500   0.51784
   D78        2.62187  -0.00009   0.01039   0.00000   0.01040   2.63227
   D79       -1.89357  -0.00041   0.02580   0.00000   0.02583  -1.86774
   D80       -2.65091   0.00040  -0.00288   0.00000  -0.00288  -2.65379
   D81       -0.55188   0.00010   0.01252   0.00000   0.01252  -0.53937
   D82        1.21586  -0.00022   0.02793   0.00000   0.02795   1.24381
   D83       -2.04800  -0.00036  -0.01503   0.00000  -0.01503  -2.06303
   D84        2.11170   0.00015  -0.00815   0.00000  -0.00816   2.10354
   D85        0.03384   0.00062  -0.00719   0.00000  -0.00718   0.02666
   D86        0.94318  -0.00065  -0.06571   0.00000  -0.06571   0.87747
   D87       -1.18031  -0.00014  -0.05883   0.00000  -0.05884  -1.23914
   D88        3.02501   0.00033  -0.05786   0.00000  -0.05786   2.96716
   D89        3.10872  -0.00013  -0.00133   0.00000  -0.00133   3.10739
   D90        1.07157  -0.00011   0.00055   0.00000   0.00054   1.07210
   D91       -1.05691   0.00005   0.00475   0.00000   0.00474  -1.05217
   D92       -1.07001  -0.00002   0.00112   0.00000   0.00113  -1.06889
   D93       -3.10717   0.00000   0.00299   0.00000   0.00299  -3.10417
   D94        1.04754   0.00016   0.00719   0.00000   0.00720   1.05474
   D95        1.02115  -0.00004  -0.00069   0.00000  -0.00068   1.02048
   D96       -1.01600  -0.00002   0.00119   0.00000   0.00119  -1.01481
   D97        3.13871   0.00014   0.00539   0.00000   0.00539  -3.13908
   D98        1.05117  -0.00001   0.01253   0.00000   0.01253   1.06371
   D99       -0.99640  -0.00044   0.01420   0.00000   0.01420  -0.98219
   D100      -3.09963  -0.00082   0.00148   0.00000   0.00149  -3.09814
   D101      -3.11017   0.00026   0.01848   0.00000   0.01847  -3.09169
   D102       1.12544  -0.00017   0.02015   0.00000   0.02015   1.14559
   D103      -0.97779  -0.00055   0.00743   0.00000   0.00743  -0.97036
   D104      -1.07964   0.00076   0.02894   0.00000   0.02894  -1.05070
   D105      -3.12721   0.00033   0.03060   0.00000   0.03061  -3.09660
   D106       1.05274  -0.00005   0.01789   0.00000   0.01790   1.07064
   D107       1.83411   0.00048   0.25415   0.00000   0.25415   2.08826
   D108      -1.26974   0.00012   0.22647   0.00000   0.22645  -1.04329
   D109      -2.32769   0.00029   0.25332   0.00000   0.25334  -2.07435
   D110       0.85164  -0.00007   0.22565   0.00000   0.22564   1.07728
   D111      -0.27953   0.00010   0.23656   0.00000   0.23656  -0.04297
   D112       2.89981  -0.00026   0.20888   0.00000   0.20886   3.10867
   D113      -0.72627  -0.00004  -0.00209   0.00000  -0.00208  -0.72834
   D114       1.48523   0.00033  -0.02709   0.00000  -0.02714   1.45809
   D115      -2.76238  -0.00010  -0.02459   0.00000  -0.02459  -2.78697
   D116       2.52926  -0.00019  -0.00683   0.00000  -0.00683   2.52244
   D117      -1.54243   0.00019  -0.03184   0.00000  -0.03189  -1.57431
   D118       0.49315  -0.00024  -0.02934   0.00000  -0.02934   0.46381
   D119       3.12027  -0.00011   0.02273   0.00000   0.02274  -3.14018
   D120      -0.02848   0.00027   0.03914   0.00000   0.03915   0.01066
   D121       0.01466  -0.00037  -0.00355   0.00000  -0.00356   0.01110
   D122      -3.13410   0.00001   0.01286   0.00000   0.01286  -3.12125
         Item               Value     Threshold  Converged?
 Maximum Force            0.003977     0.000450     NO 
 RMS     Force            0.000870     0.000300     NO 
 Maximum Displacement     0.653855     0.001800     NO 
 RMS     Displacement     0.129539     0.001200     NO 
 Predicted change in Energy=-1.282829D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.103707    2.500407    0.503884
      3          6           0       -2.742052    2.132145   -0.017237
      4          6           0       -2.180073    0.918522   -0.379135
      5          7           0       -1.725497    3.074169   -0.236423
      6          6           0       -0.611381    2.444823   -0.704929
      7          7           0       -0.851532    1.120042   -0.805139
      8          6           0        4.112022    2.286953    2.563083
      9          6           0        4.907940    1.578893    1.446622
     10          6           0        4.026340    0.936466    0.409234
     11          6           0        2.650170    0.835916    0.288816
     12          7           0        4.531259    0.269581   -0.719441
     13          6           0        3.497905   -0.203724   -1.472216
     14          7           0        2.327905    0.124619   -0.886909
     15          1           0       -3.539652    2.756873    2.618111
     16          1           0       -5.082451    3.505710    2.171363
     17          1           0       -3.571533    4.282545    1.703245
     18          1           0       -4.673115    1.576729    0.653556
     19          1           0       -4.646198    3.076939   -0.258866
     20          1           0       -2.639713   -0.056243   -0.367064
     21          1           0       -1.808686    4.070394   -0.064222
     22          1           0        0.310723    2.947615   -0.950369
     23          1           0        3.485894    3.092790    2.160423
     24          1           0        3.473654    1.582584    3.110520
     25          1           0        4.802876    2.734545    3.284139
     26          1           0        5.559355    0.813384    1.892478
     27          1           0        5.572682    2.304730    0.956100
     28          1           0        1.894791    1.209056    0.960226
     29          1           0        5.515713    0.160404   -0.940681
     30          1           0        3.619653   -0.752231   -2.392605
     31          8           0        0.371110   -0.422537   -3.528867
     32          1           0        0.085399   -1.257579   -3.948026
     33          1           0        0.446120    0.299317   -4.182060
     34          6           0       -2.877931   -3.551922    2.497945
     35          1           0       -2.222361   -4.096951    3.188594
     36          1           0       -2.889944   -2.497454    2.802941
     37          1           0       -3.892161   -3.946493    2.621774
     38          6           0       -2.413317   -3.711618    1.036550
     39          1           0       -3.104974   -3.186491    0.363103
     40          1           0       -2.452593   -4.774734    0.760807
     41          6           0       -0.967494   -3.159127    0.835554
     42          1           0       -0.277926   -3.726608    1.476346
     43          1           0       -0.923279   -2.112692    1.154905
     44          6           0       -0.482943   -3.237151   -0.599423
     45          8           0       -0.143864   -2.191047   -1.277620
     46          7           0       -0.417354   -4.445336   -1.185126
     47          1           0       -0.097608   -4.543410   -2.143448
     48          1           0       -0.691994   -5.286513   -0.689782
     49         30           0        0.432725   -0.306824   -1.465937
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551029   0.000000
     3  C    2.554955   1.503758   0.000000
     4  C    3.757635   2.642433   1.385523   0.000000
     5  N    3.126375   2.556001   1.403153   2.207673   0.000000
     6  C    4.366399   3.696033   2.260630   2.212811   1.362655
     7  N    4.693051   3.767704   2.284559   1.409649   2.214919
     8  C    8.270345   8.472548   7.325323   7.079528   6.521777
     9  C    9.143028   9.107564   7.808416   7.349110   7.005068
    10  C    8.547331   8.279645   6.886411   6.256309   6.170111
    11  C    7.316539   6.959284   5.554272   4.876908   4.942885
    12  N    9.463766   9.001986   7.540776   6.751216   6.873573
    13  C    8.965050   8.306733   6.819848   5.890136   6.289332
    14  N    7.637562   6.996021   5.521862   4.605429   5.055001
    15  H    1.096033   2.203154   2.823386   3.769811   3.397088
    16  H    1.094793   2.179234   3.486275   4.649987   4.153650
    17  H    1.098336   2.213073   2.876163   4.193938   2.937743
    18  H    2.179013   1.095358   2.118361   2.777579   3.423864
    19  H    2.178935   1.099306   2.139344   3.279482   2.920789
    20  H    4.260972   3.072180   2.218534   1.077767   3.263792
    21  H    3.039456   2.838084   2.151787   3.189262   1.014415
    22  H    5.193069   4.669266   3.294718   3.263065   2.161464
    23  H    7.558348   7.790833   6.667260   6.578752   5.736184
    24  H    7.836394   8.065566   6.979964   6.677073   6.360662
    25  H    9.002067   9.333373   8.257597   8.091915   7.424914
    26  H    9.939700   9.907018   8.619716   8.066599   7.919118
    27  H    9.725934   9.688927   8.373290   7.988094   7.434888
    28  H    6.375017   6.152870   4.827820   4.299165   4.244655
    29  H   10.454796  10.004781   8.539977   7.753400   7.837163
    30  H    9.659299   8.866769   7.377893   6.362570   6.918170
    31  O    7.890469   6.695572   5.343195   4.269401   5.240506
    32  H    8.449921   7.175693   5.910653   4.754446   5.984929
    33  H    8.092595   6.892300   5.556029   4.662890   5.289969
    34  C    6.993311   6.489183   6.217172   5.361853   7.260163
    35  H    7.750236   7.366971   7.024889   6.155116   7.962574
    36  H    6.002112   5.633605   5.422957   4.722120   6.452648
    37  H    7.299546   6.789163   6.725843   5.966999   7.883744
    38  C    7.253644   6.459908   5.947109   4.847346   6.938333
    39  H    6.725744   5.775647   5.344554   4.272878   6.438808
    40  H    8.309912   7.464574   6.956588   5.812650   7.945339
    41  C    7.237453   6.478901   5.645695   4.424143   6.370062
    42  H    7.995310   7.372788   6.528989   5.351468   7.160978
    43  H    6.299639   5.640890   4.764504   3.622302   5.429814
    44  C    7.844485   6.873630   5.854217   4.494262   6.442707
    45  O    7.431765   6.392484   5.198955   3.823982   5.595369
    46  N    9.081320   8.042717   7.073291   5.703312   7.691178
    47  H    9.650203   8.524820   7.488451   6.105912   8.019618
    48  H    9.568465   8.584914   7.726030   6.388532   8.436508
    49  Zn   6.641943   5.686823   4.257525   3.083719   4.195324
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350096   0.000000
     8  C    5.745900   6.110931   0.000000
     9  C    5.986812   6.201008   1.543152   0.000000
    10  C    5.002495   5.030113   2.543663   1.505359   0.000000
    11  C    3.770123   3.679590   3.068356   2.643872   1.385083
    12  N    5.583783   5.450236   3.875630   2.558909   1.404844
    13  C    4.948714   4.595101   4.781657   3.699397   2.262550
    14  N    3.749115   3.332622   4.445358   3.770526   2.285556
    15  H    4.440129   4.650145   7.666288   8.609404   8.089330
    16  H    5.421163   5.696635   9.283165  10.200284   9.626847
    17  H    4.235448   4.867424   7.984906   8.903766   8.402284
    18  H    4.369983   4.115926   9.018279   9.613823   8.726405
    19  H    4.108320   4.304341   9.235470   9.820102   8.957728
    20  H    3.237841   2.184753   7.724134   7.932855   6.784126
    21  H    2.118142   3.188993   6.718495   7.321427   6.640270
    22  H    1.078572   2.170703   5.218303   5.362217   4.438361
    23  H    5.041603   5.612447   1.097062   2.196272   2.829925
    24  H    5.655849   5.852655   1.096967   2.196758   2.831939
    25  H    6.731328   7.162482   1.094321   2.173255   3.478674
    26  H    6.891016   6.962087   2.171610   1.099605   2.136656
    27  H    6.404786   6.765795   2.171690   1.099697   2.135973
    28  H    3.252808   3.265996   2.940599   3.074480   2.218422
    29  H    6.543351   6.440582   4.332311   2.842661   2.154711
    30  H    5.565164   5.100682   5.834202   4.672632   3.296573
    31  O    4.142665   3.360521   7.645104   7.024532   5.542223
    32  H    4.971012   4.050760   8.436346   7.772047   6.271408
    33  H    4.220420   3.709593   7.930100   7.295699   5.856954
    34  C    7.166353   6.069919   9.108027   9.383514   8.495723
    35  H    7.781361   6.711639   9.014982   9.278517   8.491549
    36  H    6.474806   5.500877   8.483844   8.902989   8.084345
    37  H    7.917032   6.830735  10.145257  10.457182   9.562494
    38  C    6.646916   5.401475   8.994065   9.042040   7.966643
    39  H    6.250631   4.998901   9.321133   9.385611   8.237508
    40  H    7.593447   6.305868   9.808659   9.747634   8.643957
    41  C    5.822728   4.584388   7.644974   7.572514   6.472558
    42  H    6.554061   5.387413   7.524331   7.419059   6.435037
    43  H    4.932262   3.781203   6.833308   6.907678   5.861069
    44  C    5.684405   4.377592   7.850533   7.512802   6.226564
    45  O    4.694447   3.418675   7.274341   6.866925   5.478814
    46  N    6.909596   5.595206   8.938010   8.460271   7.159063
    47  H    7.153230   5.868063   9.301950   8.684856   7.317935
    48  H    7.731771   6.409579   9.540287   9.113577   7.886443
    49  Zn   3.039877   2.030251   6.041349   5.662727   4.239823
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208125   0.000000
    13  C    2.213762   1.363271   0.000000
    14  N    1.411428   2.214459   1.348812   0.000000
    15  H    6.886914   9.081051   8.661589   7.324080   0.000000
    16  H    8.394356  10.547640  10.032850   8.700470   1.772165
    17  H    7.251858   9.361011   8.954726   7.668156   1.779233
    18  H    7.369691   9.397567   8.628702   7.314092   2.556747
    19  H    7.652394   9.608284   8.863487   7.599260   3.099013
    20  H    5.404534   7.187014   6.238066   4.998017   4.199378
    21  H    5.519772   7.420943   6.957761   5.775581   3.452028
    22  H    3.386423   5.003810   4.512360   3.470210   5.253173
    23  H    3.048742   4.166163   4.905427   4.408765   7.048448
    24  H    3.032764   4.184628   4.918634   4.406569   7.127965
    25  H    4.148601   4.709403   5.741018   5.507707   8.369102
    26  H    3.321987   2.859165   4.074954   4.317599   9.332504
    27  H    3.338227   2.834401   4.061251   4.321822   9.273692
    28  H    1.077322   3.264178   3.237700   2.185292   5.888760
    29  H    3.190505   1.014898   2.118176   3.188463  10.070070
    30  H    3.263760   2.162083   1.078331   2.169009   9.416833
    31  O    4.620879   5.067419   3.748938   3.332921   7.949091
    32  H    5.376951   5.702776   4.345738   4.038532   8.507113
    33  H    5.013432   5.355275   4.112140   3.798638   8.256409
    34  C    7.395491   8.935971   8.223376   7.216296   6.344542
    35  H    7.515547   8.941517   8.342770   7.425383   7.002543
    36  H    6.937222   8.668213   8.021396   6.907692   5.297568
    37  H    8.433044   9.994649   9.240247   8.220343   6.712629
    38  C    6.846757   8.195157   7.317225   6.394967   6.753617
    39  H    7.021891   8.451532   7.474176   6.483992   6.371622
    40  H    7.598708   8.741307   7.828726   7.040724   7.833031
    41  C    5.417267   6.664108   5.830952   4.960799   6.692724
    42  H    5.549829   6.627162   5.946565   5.216061   7.346973
    43  H    4.713167   6.240224   5.485690   4.443509   5.718308
    44  C    5.214905   6.119951   5.080413   4.391470   7.458171
    45  O    4.407136   5.312535   4.153288   3.409487   7.154719
    46  N    6.282820   6.850991   5.779528   5.339463   8.722681
    47  H    6.511785   6.827818   5.675486   5.408558   9.370926
    48  H    7.043568   7.625840   6.633415   6.199919   9.151359
    49  Zn   3.049930   4.205648   3.066920   2.028083   6.468808
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762238   0.000000
    18  H    2.488425   3.104315   0.000000
    19  H    2.506027   2.541313   1.756094   0.000000
    20  H    5.009799   4.896891   2.800533   3.722166   0.000000
    21  H    4.004279   2.505310   3.865038   3.012692   4.220361
    22  H    6.256437   4.888314   5.412074   5.006593   4.250704
    23  H    8.578296   7.171597   8.434365   8.484346   7.336733
    24  H    8.819715   7.674951   8.509204   8.917279   7.221676
    25  H    9.977608   8.661770   9.902268  10.097283   8.747108
    26  H   10.980639   9.769544  10.335428  10.672642   8.549064
    27  H   10.791251   9.385449  10.276083  10.319785   8.646872
    28  H    7.444688   6.314991   6.585334   6.910840   4.891258
    29  H   11.541100  10.322812  10.409601  10.594126   8.178444
    30  H   10.709178   9.687007   9.136365   9.356265   6.615654
    31  O    8.812779   8.065806   6.850835   6.936327   4.381350
    32  H    9.318933   8.717969   7.200786   7.401754   4.657546
    33  H    9.011772   8.163605   7.156922   7.002738   4.919653
    34  C    7.401131   7.905157   5.738251   7.393820   4.526014
    35  H    8.186289   8.616407   6.680064   8.320136   5.398537
    36  H    6.422146   6.902339   4.939487   6.597951   4.008873
    37  H    7.560092   8.286348   5.915214   7.628582   5.063183
    38  C    7.778296   8.105096   5.763678   7.262807   3.922136
    39  H    7.208728   7.602641   5.023116   6.480183   3.247778
    40  H    8.801793   9.174667   6.729287   8.215863   4.855024
    41  C    7.945899   7.931733   6.016069   7.322509   3.724312
    42  H    8.710507   8.662901   6.936862   8.269281   4.737908
    43  H    7.063876   6.943557   5.284359   6.541495   3.080831
    44  C    8.619681   8.449112   6.503917   7.570760   3.850172
    45  O    8.290848   7.908341   6.199975   7.004324   3.408191
    46  N    9.810620   9.719436   7.599837   8.679038   4.987208
    47  H   10.404546  10.235364   8.137236   9.072544   5.454586
    48  H   10.235499  10.275465   8.047234   9.261142   5.590481
    49  Zn   7.627748   6.865865   5.840345   6.221121   3.272643
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556909   0.000000
    23  H    5.825576   4.447449   0.000000
    24  H    6.646150   5.325248   1.784253   0.000000
    25  H    7.530522   6.177045   1.767914   1.767480   0.000000
    26  H    8.290043   6.339152   3.093013   2.534846   2.489948
    27  H    7.657887   5.633484   2.534979   3.093370   2.489399
    28  H    4.790876   3.030220   2.742359   2.693714   4.023014
    29  H    8.348834   5.904284   4.726088   4.754455   4.998344
    30  H    7.625349   5.168938   5.960884   5.979722   6.766317
    31  O    6.077969   4.243846   7.377494   7.597879   8.719218
    32  H    6.859940   5.169176   8.234210   8.328858   9.512930
    33  H    6.021773   4.180388   7.567747   7.999654   8.980856
    34  C    8.112194   8.018877   9.206758   8.190302   9.956534
    35  H    8.800992   8.554148   9.237624   8.044116   9.799613
    36  H    7.247508   7.347135   8.503821   7.565494   9.315838
    37  H    8.707808   8.829109  10.207842   9.223058  10.985384
    38  C    7.882702   7.464157   9.075448   8.184520   9.933686
    39  H    7.384128   7.142790   9.278969   8.577338  10.301708
    40  H    8.906827   8.378468   9.956027   9.003169  10.742360
    41  C    7.333701   6.489658   7.789378   6.883538   8.603958
    42  H    8.093813   7.126059   7.819111   6.703164   8.416006
    43  H    6.364022   5.617976   6.895572   6.067332   7.798602
    44  C    7.446089   6.245350   7.964707   7.255907   8.870348
    45  O    6.591631   5.169099   7.274215   6.825137   8.339144
    46  N    8.701142   7.432424   9.124219   8.362316   9.938602
    47  H    9.024887   7.596423   9.469759   8.825299  10.317077
    48  H    9.444047   8.299049   9.787294   8.887037  10.503476
    49  Zn   5.113586   3.297282   5.833498   5.810428   7.135220
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760992   0.000000
    28  H    3.801931   3.837630   0.000000
    29  H    2.907762   2.863418   4.221872   0.000000
    30  H    4.957371   4.936918   4.250091   2.556566   0.000000
    31  O    7.605022   7.389808   5.013548   5.788391   3.457285
    32  H    8.268286   8.176232   5.783522   6.367347   3.894311
    33  H    7.956723   7.530206   5.419352   6.018855   3.791993
    34  C    9.518944  10.396660   6.914505   9.800959   8.600835
    35  H    9.292277  10.330937   7.076035   9.749553   8.744488
    36  H    9.120375   9.903930   6.326729   9.577786   8.509663
    37  H   10.607519  11.464533   7.926490  10.865808   9.579910
    38  C    9.207158   9.998955   6.540540   9.042761   7.544125
    39  H    9.664811  10.286246   6.683939   9.339047   7.664213
    40  H    9.833567  10.703364   7.399004   9.525994   7.937047
    41  C    7.713474   8.523037   5.223910   7.497084   6.103776
    42  H    7.406655   8.418867   5.417367   7.383573   6.245545
    43  H    7.150558   7.858159   4.360440   7.142764   5.922324
    44  C    7.689328   8.354800   5.277772   6.902442   5.120706
    45  O    7.183510   7.607917   4.552446   6.137887   4.180603
    46  N    8.535035   9.275169   6.474619   7.514910   5.603076
    47  H    8.774119   9.415753   6.833251   7.421717   5.315369
    48  H    9.108027   9.979081   7.183759   8.262414   6.484568
    49  Zn   6.230260   6.253450   3.212755   5.131370   3.348673
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977047   0.000000
    33  H    0.976402   1.615184   0.000000
    34  C    7.528067   7.456265   8.396656   0.000000
    35  H    8.084040   8.019921   8.987464   1.097189   0.000000
    36  H    7.418326   7.481010   8.230522   1.097757   1.775608
    37  H    8.271889   8.137169   9.118100   1.095300   1.769789
    38  C    6.278068   6.091953   7.176202   1.541767   2.194593
    39  H    5.905086   5.699563   6.739409   2.177760   3.096989
    40  H    6.731733   6.401944   7.653788   2.166525   2.531115
    41  C    5.322496   5.254247   6.255845   2.562734   2.826836
    42  H    6.032437   5.970923   6.982111   2.798965   2.617207
    43  H    5.144881   5.271485   6.014669   2.774131   3.124226
    44  C    4.151278   3.931267   5.119087   3.927943   4.256043
    45  O    2.908770   2.838132   3.871145   4.856130   5.282016
    46  N    4.722045   4.248314   5.677934   4.518588   4.744349
    47  H    4.372720   3.753222   5.282385   5.500525   5.757133
    48  H    5.731392   5.239542   6.685268   4.236595   4.335768
    49  Zn   2.067091   2.680548   2.782968   6.099465   6.563475
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.771151   0.000000
    38  C    2.195792   2.180615   0.000000
    39  H    2.544370   2.509754   1.098944   0.000000
    40  H    3.089917   2.494301   1.098996   1.762466   0.000000
    41  C    2.829176   3.516277   1.560786   2.189242   2.195744
    42  H    3.176997   3.797769   2.180261   3.085974   2.517884
    43  H    2.594578   3.785339   2.188786   2.557301   3.095251
    44  C    4.232834   4.743632   2.574465   2.793576   2.844980
    45  O    4.928065   5.686528   3.580215   3.528605   4.020057
    46  N    5.080613   5.178380   3.075395   3.347388   2.835023
    47  H    6.037371   6.120644   4.020793   4.143462   3.746220
    48  H    4.980859   4.796158   2.902322   3.367660   2.337913
    49  Zn   5.836293   6.975759   5.094607   4.914589   5.765906
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.099160   0.000000
    43  H    1.094973   1.767633   0.000000
    44  C    1.516587   2.142526   2.129782   0.000000
    45  O    2.465978   3.155986   2.555544   1.291998   0.000000
    46  N    2.457668   2.760333   3.342593   1.344270   2.272701
    47  H    3.398146   3.715184   4.179624   2.058837   2.507073
    48  H    2.632171   2.701271   3.678247   2.061978   3.198111
    49  Zn   3.923405   4.566944   3.459584   3.190002   1.979448
                   46         47         48         49
    46  N    0.000000
    47  H    1.015006   0.000000
    48  H    1.014087   1.737424   0.000000
    49  Zn   4.234238   4.323070   5.163788   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.438952   -4.532554    0.937407
      2          6           0        3.572509   -3.507781   -0.219180
      3          6           0        2.299929   -2.760791   -0.508718
      4          6           0        2.010576   -1.407943   -0.584556
      5          7           0        1.079612   -3.400797   -0.773400
      6          6           0        0.111487   -2.467492   -0.993639
      7          7           0        0.644691   -1.231885   -0.885344
      8          6           0       -4.201672   -1.949660    2.767194
      9          6           0       -4.888934   -0.881283    1.891088
     10          6           0       -3.958420   -0.250793    0.889723
     11          6           0       -2.608620   -0.425734    0.633034
     12          7           0       -4.373802    0.718248   -0.038719
     13          6           0       -3.315066    1.098230   -0.808913
     14          7           0       -2.214584    0.417821   -0.427758
     15          1           0        3.116185   -4.049773    1.866941
     16          1           0        4.407360   -5.008496    1.122437
     17          1           0        2.728077   -5.335383    0.699785
     18          1           0        4.349843   -2.775774    0.025211
     19          1           0        3.910776   -4.024909   -1.128370
     20          1           0        2.683488   -0.576370   -0.453193
     21          1           0        0.941431   -4.405616   -0.790184
     22          1           0       -0.917164   -2.702387   -1.217287
     23          1           0       -3.809858   -2.775177    2.160113
     24          1           0       -3.380030   -1.520775    3.353965
     25          1           0       -4.924436   -2.372177    3.471915
     26          1           0       -5.311563   -0.097456    2.536171
     27          1           0       -5.737094   -1.336292    1.359183
     28          1           0       -1.914636   -1.077147    1.137681
     29          1           0       -5.319237    1.077344   -0.123691
     30          1           0       -3.371379    1.830785   -1.598210
     31          8           0       -0.377242    1.043649   -3.137164
     32          1           0        0.063853    1.863999   -3.432260
     33          1           0       -0.663943    0.498198   -3.894558
     34          6           0        3.929381    2.150730    2.937305
     35          1           0        3.468978    2.676194    3.783320
     36          1           0        3.718083    1.079223    3.048190
     37          1           0        5.013646    2.286375    3.012479
     38          6           0        3.411764    2.691666    1.589527
     39          1           0        3.913015    2.174110    0.759731
     40          1           0        3.676904    3.754678    1.502928
     41          6           0        1.866677    2.512684    1.460197
     42          1           0        1.374957    3.076757    2.265296
     43          1           0        1.603718    1.458076    1.592936
     44          6           0        1.312650    2.974549    0.126117
     45          8           0        0.692765    2.180448   -0.682838
     46          7           0        1.487670    4.260018   -0.226015
     47          1           0        1.132075    4.611613   -1.109289
     48          1           0        1.984491    4.908006    0.375359
     49         30           0       -0.317137    0.538760   -1.133582
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011269      0.1597420      0.1202059
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1917.5007347670 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47345.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000522    0.000292   -0.000605 Ang=  -0.10 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999896    0.008280   -0.005426    0.010523 Ang=   1.66 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09112266     A.U. after    7 cycles
            NFock=  7  Conv=0.61D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47345.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000046810    0.000019442    0.000131749
      3        6          -0.000100249   -0.000050221   -0.000170263
      4        6          -0.000004833    0.000152281   -0.000001811
      5        7           0.000079707    0.000104279   -0.000026649
      6        6           0.000127811    0.000053591    0.000178749
      7        7          -0.000365340   -0.000449414   -0.000218157
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000012855    0.000080210   -0.000054879
     10        6           0.000146128   -0.000076602   -0.000145500
     11        6           0.000009841    0.000039562    0.000021968
     12        7          -0.000171855    0.000116375    0.000029022
     13        6           0.000031861   -0.000022700   -0.000157475
     14        7          -0.000035798   -0.000196477    0.000133350
     15        1           0.000030058   -0.000006346    0.000014347
     16        1           0.000014971   -0.000019883    0.000002268
     17        1           0.000022857   -0.000011084    0.000045563
     18        1          -0.000018054   -0.000005846   -0.000017291
     19        1           0.000035570    0.000023723    0.000009042
     20        1          -0.000014916   -0.000024276   -0.000021020
     21        1          -0.000011818    0.000042562   -0.000002794
     22        1          -0.000005255   -0.000003414   -0.000020613
     23        1          -0.000021586    0.000021842    0.000007636
     24        1           0.000002368    0.000015973    0.000005672
     25        1           0.000018907    0.000017852    0.000032664
     26        1          -0.000009920   -0.000032054    0.000019214
     27        1           0.000046391   -0.000031861    0.000018132
     28        1          -0.000019953   -0.000023860    0.000029472
     29        1           0.000023509   -0.000013809   -0.000000055
     30        1           0.000014612   -0.000047308    0.000008872
     31        8          -0.000453312   -0.000272516   -0.000063454
     32        1           0.000096740    0.000086451   -0.000168822
     33        1           0.000176549    0.000045974   -0.000014583
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000004230   -0.000039386    0.000026360
     36        1          -0.000016827    0.000022810    0.000024768
     37        1          -0.000034500   -0.000022873    0.000006917
     38        6           0.000224626    0.000155624   -0.000007672
     39        1           0.000000786    0.000030074    0.000000809
     40        1          -0.000016995   -0.000131288    0.000073514
     41        6          -0.000486116   -0.000049324   -0.000228702
     42        1           0.000123366    0.000033254   -0.000079644
     43        1          -0.000036657    0.000062414    0.000010719
     44        6           0.000235993   -0.000099214   -0.000038767
     45        8           0.000084919   -0.000223833    0.000136838
     46        7          -0.000147867   -0.000098762   -0.000004534
     47        1           0.000015612    0.000052809   -0.000016745
     48        1          -0.000004748    0.000032636   -0.000007939
     49       30           0.000433900    0.000675350    0.000578327
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000675350 RMS     0.000135337

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000410940 RMS     0.000076314
 Search for a local minimum.
 Step number  44 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   34   35   36   37   38
                                                     39   41   40   43   44
 ITU=  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1
 ITU= -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00000   0.00071   0.00123   0.00195   0.00232
     Eigenvalues ---    0.00239   0.00242   0.00319   0.00561   0.00629
     Eigenvalues ---    0.00780   0.01069   0.01348   0.01532   0.01712
     Eigenvalues ---    0.01898   0.01933   0.01970   0.02079   0.02088
     Eigenvalues ---    0.02265   0.02303   0.02438   0.02518   0.03121
     Eigenvalues ---    0.03485   0.03611   0.03705   0.03743   0.03991
     Eigenvalues ---    0.04006   0.04064   0.04433   0.04529   0.04863
     Eigenvalues ---    0.04917   0.05115   0.05266   0.05340   0.05348
     Eigenvalues ---    0.05372   0.05422   0.05493   0.05512   0.05578
     Eigenvalues ---    0.05604   0.06423   0.08114   0.09408   0.09546
     Eigenvalues ---    0.09591   0.10278   0.11311   0.11960   0.12094
     Eigenvalues ---    0.12694   0.13053   0.13170   0.13553   0.14370
     Eigenvalues ---    0.15317   0.15723   0.15900   0.15976   0.15986
     Eigenvalues ---    0.15998   0.16000   0.16005   0.16009   0.16012
     Eigenvalues ---    0.16021   0.16039   0.16044   0.16060   0.16098
     Eigenvalues ---    0.16112   0.16125   0.16261   0.16409   0.16613
     Eigenvalues ---    0.20542   0.21519   0.21586   0.22495   0.23277
     Eigenvalues ---    0.23539   0.24038   0.24169   0.24812   0.25334
     Eigenvalues ---    0.25779   0.26721   0.27487   0.27808   0.28430
     Eigenvalues ---    0.28640   0.31824   0.32402   0.32632   0.33493
     Eigenvalues ---    0.33772   0.33834   0.33891   0.33937   0.33951
     Eigenvalues ---    0.33978   0.34002   0.34033   0.34106   0.34157
     Eigenvalues ---    0.34170   0.34203   0.34232   0.34250   0.34515
     Eigenvalues ---    0.35873   0.36251   0.36350   0.36454   0.37361
     Eigenvalues ---    0.39563   0.40309   0.42674   0.43134   0.44954
     Eigenvalues ---    0.45008   0.45146   0.45159   0.45387   0.47265
     Eigenvalues ---    0.50819   0.51191   0.51479   0.52042   0.53399
     Eigenvalues ---    0.54219   0.56340   0.701621000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   5.45D-07 Eigenvector:
                         D109      D107      D111      D110      D108
   1                    0.41657   0.40668   0.38886   0.38311   0.37322
                         D112       D10       D14       D12       D88
   1                    0.35540  -0.07636  -0.07471  -0.07390  -0.07285
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    44   43
 RFO step:  Lambda=-7.44231321D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.93332    0.06668
 Iteration  1 RMS(Cart)=  0.14182191 RMS(Int)=  0.04277568
 Iteration  2 RMS(Cart)=  0.08873727 RMS(Int)=  0.01335334
 Iteration  3 RMS(Cart)=  0.03521190 RMS(Int)=  0.00129429
 Iteration  4 RMS(Cart)=  0.00108372 RMS(Int)=  0.00107640
 New curvilinear step failed, DQL= 1.30D-04 SP=-2.19D-02.
 ITry= 1 IFail=1 DXMaxC= 1.34D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13464934 RMS(Int)=  0.03551238
 Iteration  2 RMS(Cart)=  0.08872014 RMS(Int)=  0.00739804
 Iteration  3 RMS(Cart)=  0.01522747 RMS(Int)=  0.00087669
 Iteration  4 RMS(Cart)=  0.00023845 RMS(Int)=  0.00087143
 New curvilinear step failed, DQL= 1.43D-04 SP=-3.08D-03.
 ITry= 2 IFail=1 DXMaxC= 1.20D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12767173 RMS(Int)=  0.02829600
 Iteration  2 RMS(Cart)=  0.08100268 RMS(Int)=  0.00443116
 Iteration  3 RMS(Cart)=  0.00568308 RMS(Int)=  0.00068600
 New curvilinear step failed, DQL= 2.39D-04 SP=-6.90D-03.
 ITry= 3 IFail=1 DXMaxC= 1.06D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12092938 RMS(Int)=  0.02116614
 Iteration  2 RMS(Cart)=  0.05983817 RMS(Int)=  0.00239214
 Iteration  3 RMS(Cart)=  0.00309480 RMS(Int)=  0.00052103
 New curvilinear step failed, DQL= 8.67D-05 SP=-5.02D-02.
 ITry= 4 IFail=1 DXMaxC= 9.26D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11446947 RMS(Int)=  0.01424350
 Iteration  2 RMS(Cart)=  0.03862831 RMS(Int)=  0.00100202
 Iteration  3 RMS(Cart)=  0.00130183 RMS(Int)=  0.00037689
 New curvilinear step failed, DQL= 3.98D-05 SP=-3.79D-02.
 ITry= 5 IFail=1 DXMaxC= 7.88D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10834659 RMS(Int)=  0.00806950
 Iteration  2 RMS(Cart)=  0.01799225 RMS(Int)=  0.00030423
 Iteration  3 RMS(Cart)=  0.00032198 RMS(Int)=  0.00025418
 New curvilinear step failed, DQL= 2.86D-05 SP=-7.95D-03.
 ITry= 6 IFail=1 DXMaxC= 6.49D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09634940 RMS(Int)=  0.00459074
 Iteration  2 RMS(Cart)=  0.00606625 RMS(Int)=  0.00015435
 Iteration  3 RMS(Cart)=  0.00004121 RMS(Int)=  0.00015363
 New curvilinear step failed, DQL= 3.68D-05 SP=-1.87D-04.
 ITry= 7 IFail=1 DXMaxC= 5.10D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07088986 RMS(Int)=  0.00249121
 Iteration  2 RMS(Cart)=  0.00323451 RMS(Int)=  0.00007623
 Iteration  3 RMS(Cart)=  0.00000984 RMS(Int)=  0.00007614
 Iteration  4 RMS(Cart)=  0.00000341 RMS(Int)=  0.00007615
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007615
 ITry= 8 IFail=0 DXMaxC= 3.72D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00007   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25071   0.00002   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00008   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00004   0.00000   0.00000   0.00000   7.77060
    Y8        4.32171  -0.00005   0.00000   0.00000   0.00000   4.32171
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00005   0.00000   0.00000   0.00000  -5.43850
   Y34       -6.71216  -0.00004   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93102  -0.00004  -0.00014   0.00016  -0.00008   2.93094
    R2        2.07120   0.00003   0.00022  -0.00003   0.00018   2.07138
    R3        2.06886  -0.00002  -0.00027   0.00007  -0.00021   2.06865
    R4        2.07555   0.00000  -0.00001  -0.00077  -0.00026   2.07529
    R5        2.84169  -0.00003   0.00030  -0.00143  -0.00017   2.84152
    R6        2.06993   0.00001   0.00000   0.00028   0.00008   2.07001
    R7        2.07739  -0.00001   0.00001  -0.00036  -0.00010   2.07729
    R8        2.61826   0.00002   0.00001  -0.00175  -0.00051   2.61775
    R9        2.65157   0.00009  -0.00020   0.00036  -0.00011   2.65146
   R10        2.66385  -0.00002  -0.00008   0.00163   0.00041   2.66426
   R11        2.03668   0.00003  -0.00004  -0.00056  -0.00021   2.03647
   R12        2.57504  -0.00002  -0.00009   0.00076   0.00010   2.57514
   R13        1.91697   0.00004  -0.00009  -0.00001  -0.00009   1.91687
   R14        2.55131   0.00013   0.00009  -0.00234  -0.00062   2.55069
   R15        2.03821   0.00000  -0.00001   0.00003   0.00000   2.03820
   R16        3.83662  -0.00005  -0.00002   0.00021   0.00002   3.83664
   R17        2.91613   0.00010   0.00006  -0.00076  -0.00014   2.91599
   R18        2.07315   0.00003  -0.00018  -0.00107  -0.00054   2.07261
   R19        2.07297  -0.00001  -0.00041  -0.00073  -0.00056   2.07241
   R20        2.06797   0.00004  -0.00011  -0.00069  -0.00037   2.06760
   R21        2.84472   0.00006   0.00029   0.00076   0.00057   2.84528
   R22        2.07795   0.00002  -0.00043  -0.00105  -0.00074   2.07721
   R23        2.07813   0.00000  -0.00041  -0.00086  -0.00067   2.07746
   R24        2.61743   0.00003   0.00052   0.00159   0.00105   2.61848
   R25        2.65477  -0.00006  -0.00062  -0.00104  -0.00094   2.65383
   R26        2.66721   0.00002  -0.00006  -0.00018  -0.00006   2.66715
   R27        2.03584   0.00002  -0.00026  -0.00079  -0.00050   2.03535
   R28        2.57621  -0.00001  -0.00006  -0.00032  -0.00017   2.57604
   R29        1.91788   0.00002  -0.00004  -0.00025  -0.00011   1.91777
   R30        2.54889   0.00005  -0.00013  -0.00083  -0.00039   2.54850
   R31        2.03775   0.00002  -0.00026  -0.00078  -0.00049   2.03726
   R32        3.83252  -0.00006  -0.00070  -0.00157  -0.00112   3.83140
   R33        1.84635  -0.00003  -0.00027  -0.00024  -0.00034   1.84601
   R34        1.84513   0.00006  -0.00020  -0.00061  -0.00038   1.84475
   R35        3.90624   0.00026   0.00195  -0.00627   0.00007   3.90631
   R36        2.07339   0.00004  -0.00019   0.00013  -0.00013   2.07326
   R37        2.07446   0.00003  -0.00013  -0.00002  -0.00007   2.07439
   R38        2.06982   0.00004  -0.00005  -0.00157  -0.00063   2.06919
   R39        2.91352   0.00006   0.00032   0.00157   0.00083   2.91434
   R40        2.07670   0.00001   0.00002  -0.00194  -0.00056   2.07615
   R41        2.07680   0.00011  -0.00046   0.00196   0.00012   2.07693
   R42        2.94946  -0.00020   0.00006  -0.01160  -0.00331   2.94614
   R43        2.07711   0.00001  -0.00019   0.00507   0.00133   2.07844
   R44        2.06920   0.00006  -0.00013   0.00068   0.00008   2.06928
   R45        2.86593  -0.00010   0.00023   0.00997   0.00324   2.86918
   R46        2.44152  -0.00009  -0.00018   0.00055   0.00007   2.44160
   R47        2.54030   0.00002   0.00028  -0.00183  -0.00027   2.54003
   R48        3.74061   0.00022   0.00089   0.00542   0.00262   3.74323
   R49        1.91808   0.00002   0.00001  -0.00008  -0.00001   1.91807
   R50        1.91635  -0.00003   0.00001  -0.00110  -0.00032   1.91603
    A1        1.94630  -0.00002  -0.00002  -0.00155  -0.00048   1.94582
    A2        1.91462  -0.00001   0.00020   0.00031   0.00026   1.91488
    A3        1.95773   0.00006  -0.00039  -0.00056  -0.00055   1.95718
    A4        1.88457   0.00000  -0.00002   0.00071   0.00018   1.88474
    A5        1.89110  -0.00003   0.00004  -0.00200  -0.00053   1.89057
    A6        1.86639   0.00000   0.00022   0.00332   0.00120   1.86759
    A7        1.98113   0.00000  -0.00045  -0.00289  -0.00142   1.97970
    A8        1.91375  -0.00003   0.00018  -0.00193  -0.00036   1.91339
    A9        1.90967   0.00003  -0.00023   0.00265   0.00060   1.91026
   A10        1.88763   0.00001   0.00052  -0.00051   0.00039   1.88802
   A11        1.91223  -0.00002   0.00007   0.00309   0.00103   1.91326
   A12        1.85514   0.00001  -0.00006  -0.00029  -0.00016   1.85498
   A13        2.30812  -0.00002   0.00041  -0.00220  -0.00020   2.30792
   A14        2.14807  -0.00002  -0.00026   0.00320   0.00064   2.14870
   A15        1.82700   0.00004  -0.00016  -0.00100  -0.00044   1.82656
   A16        1.91345   0.00000  -0.00002   0.00049   0.00010   1.91354
   A17        2.23485   0.00000   0.00001  -0.00117  -0.00032   2.23453
   A18        2.13485  -0.00001   0.00001   0.00061   0.00021   2.13506
   A19        1.91344  -0.00006   0.00036   0.00097   0.00065   1.91408
   A20        2.18144   0.00003  -0.00045   0.00150   0.00000   2.18144
   A21        2.18828   0.00004   0.00009  -0.00244  -0.00064   2.18764
   A22        1.91058   0.00004  -0.00035  -0.00079  -0.00057   1.91000
   A23        2.16752  -0.00001   0.00021   0.00040   0.00033   2.16785
   A24        2.20509  -0.00003   0.00013   0.00039   0.00024   2.20533
   A25        1.86031  -0.00003   0.00016   0.00032   0.00027   1.86058
   A26        2.20689   0.00035   0.00414  -0.03287  -0.00562   2.20127
   A27        2.21588  -0.00033  -0.00430   0.03268   0.00539   2.22127
   A28        1.94535   0.00002   0.00017  -0.00007   0.00016   1.94551
   A29        1.94613   0.00001  -0.00008  -0.00012  -0.00016   1.94597
   A30        1.91641   0.00000   0.00037   0.00093   0.00067   1.91708
   A31        1.89937  -0.00002  -0.00019  -0.00059  -0.00039   1.89898
   A32        1.87728  -0.00001  -0.00027   0.00025  -0.00013   1.87715
   A33        1.87673  -0.00001  -0.00003  -0.00042  -0.00016   1.87657
   A34        1.97397   0.00003   0.00044   0.00302   0.00147   1.97543
   A35        1.90882   0.00002  -0.00030  -0.00015  -0.00033   1.90849
   A36        1.90884  -0.00003   0.00000  -0.00155  -0.00055   1.90828
   A37        1.90632  -0.00003  -0.00029  -0.00058  -0.00049   1.90582
   A38        1.90529   0.00001   0.00014  -0.00067  -0.00009   1.90520
   A39        1.85694   0.00000  -0.00002  -0.00027  -0.00008   1.85686
   A40        2.30874  -0.00007   0.00021   0.00284   0.00116   2.30990
   A41        2.14809   0.00008  -0.00017  -0.00286  -0.00111   2.14697
   A42        1.82636  -0.00001  -0.00004   0.00002  -0.00005   1.82631
   A43        1.91332  -0.00003   0.00017   0.00028   0.00024   1.91356
   A44        2.23613   0.00002   0.00001   0.00086   0.00027   2.23641
   A45        2.13365   0.00001  -0.00018  -0.00107  -0.00049   2.13316
   A46        1.91347   0.00007  -0.00016  -0.00092  -0.00042   1.91306
   A47        2.18320  -0.00003  -0.00005   0.00023   0.00001   2.18321
   A48        2.18651  -0.00004   0.00021   0.00068   0.00041   2.18691
   A49        1.91068  -0.00006   0.00055   0.00198   0.00117   1.91185
   A50        2.16799   0.00002  -0.00034  -0.00062  -0.00053   2.16746
   A51        2.20451   0.00004  -0.00021  -0.00137  -0.00064   2.20388
   A52        1.86095   0.00002  -0.00052  -0.00135  -0.00095   1.86000
   A53        2.16325   0.00013   0.00054  -0.00020   0.00058   2.16383
   A54        2.25868  -0.00015  -0.00002   0.00190   0.00046   2.25915
   A55        1.94692  -0.00009  -0.00027  -0.00097  -0.00055   1.94637
   A56        2.07682   0.00028   0.00129  -0.00410   0.00007   2.07689
   A57        2.24459  -0.00016  -0.00058  -0.00101  -0.00087   2.24372
   A58        1.88474  -0.00001   0.00002   0.00052   0.00012   1.88485
   A59        1.87880  -0.00001  -0.00007   0.00121   0.00034   1.87915
   A60        1.94459   0.00000   0.00000   0.00171   0.00049   1.94508
   A61        1.88020  -0.00001   0.00013  -0.00223  -0.00051   1.87969
   A62        1.94566   0.00004  -0.00027  -0.00262  -0.00111   1.94455
   A63        1.92719  -0.00001   0.00020   0.00139   0.00067   1.92785
   A64        1.91953   0.00001  -0.00007  -0.00163  -0.00063   1.91890
   A65        1.90419  -0.00006   0.00118  -0.01566  -0.00362   1.90057
   A66        1.94395  -0.00001  -0.00039   0.00263   0.00066   1.94461
   A67        1.86084   0.00002  -0.00044   0.00000  -0.00040   1.86044
   A68        1.91236  -0.00001  -0.00008   0.00207   0.00048   1.91283
   A69        1.92114   0.00005  -0.00021   0.01243   0.00345   1.92459
   A70        1.90003  -0.00003  -0.00016  -0.00059  -0.00027   1.89976
   A71        1.91573  -0.00011  -0.00057   0.00132  -0.00009   1.91565
   A72        1.98188   0.00041  -0.00072   0.05071   0.01421   1.99609
   A73        1.87343   0.00005   0.00044  -0.01299  -0.00351   1.86992
   A74        1.90139  -0.00022   0.00105  -0.02701  -0.00701   1.89439
   A75        1.88833  -0.00011   0.00004  -0.01502  -0.00441   1.88392
   A76        2.13989  -0.00026   0.00072  -0.00298   0.00022   2.14012
   A77        2.06472   0.00013  -0.00022   0.00817   0.00201   2.06673
   A78        2.07853   0.00014  -0.00053  -0.00479  -0.00219   2.07634
   A79        2.11015  -0.00006   0.00000  -0.00186  -0.00056   2.10960
   A80        2.11704   0.00002   0.00024   0.00006   0.00026   2.11730
   A81        2.05596   0.00004  -0.00023   0.00176   0.00030   2.05625
   A82        1.92695   0.00009   0.00102   0.00580   0.00255   1.92950
   A83        1.92336  -0.00005  -0.00141   0.02220   0.00536   1.92872
   A84        2.04179  -0.00003   0.00024  -0.03675  -0.01071   2.03108
   A85        1.90148  -0.00005   0.00013   0.00208   0.00071   1.90220
   A86        2.03481   0.00008   0.00044   0.00849   0.00322   2.03803
   A87        1.60378  -0.00008  -0.00108   0.00312  -0.00029   1.60349
   A88        2.81116   0.00016  -0.00236   0.01957   0.00400   2.81516
   A89        3.53281   0.00010   0.00062   0.02060   0.00638   3.53919
    D1       -1.01374   0.00001  -0.00004  -0.00595  -0.00185  -1.01559
    D2        1.09935   0.00000   0.00045  -0.00996  -0.00258   1.09677
    D3        3.12762   0.00000   0.00035  -0.00990  -0.00263   3.12499
    D4       -3.10068   0.00002  -0.00013  -0.00605  -0.00195  -3.10263
    D5       -0.98759   0.00001   0.00036  -0.01007  -0.00267  -0.99027
    D6        1.04068   0.00002   0.00026  -0.01000  -0.00273   1.03796
    D7        1.11104  -0.00001  -0.00028  -0.01006  -0.00328   1.10777
    D8       -3.05906  -0.00002   0.00021  -0.01407  -0.00400  -3.06306
    D9       -1.03078  -0.00001   0.00011  -0.01401  -0.00405  -1.03484
   D10        2.20051  -0.00009   0.00311  -0.14003  -0.03891   2.16160
   D11       -0.93984  -0.00005   0.00362  -0.13269  -0.03617  -0.97602
   D12        0.07282  -0.00006   0.00280  -0.13531  -0.03779   0.03503
   D13       -3.06753  -0.00002   0.00332  -0.12797  -0.03506  -3.10259
   D14       -1.94227  -0.00007   0.00255  -0.13632  -0.03837  -1.98063
   D15        1.20057  -0.00002   0.00306  -0.12899  -0.03564   1.16493
   D16       -3.13815   0.00007   0.00066   0.00650   0.00265  -3.13550
   D17        0.01307   0.00003  -0.00034   0.01423   0.00394   0.01701
   D18        0.00237   0.00003   0.00021   0.00015   0.00028   0.00265
   D19       -3.12960  -0.00001  -0.00079   0.00788   0.00157  -3.12802
   D20        3.13892  -0.00005  -0.00034  -0.00295  -0.00126   3.13766
   D21        0.00502  -0.00004  -0.00019  -0.00870  -0.00281   0.00221
   D22       -0.00173  -0.00002   0.00005   0.00266   0.00083  -0.00090
   D23       -3.13562   0.00000   0.00020  -0.00308  -0.00072  -3.13635
   D24       -0.00218  -0.00003  -0.00040  -0.00289  -0.00129  -0.00347
   D25       -3.12888  -0.00006  -0.00027  -0.01270  -0.00412  -3.13300
   D26        3.13044   0.00001   0.00053  -0.01010  -0.00250   3.12795
   D27        0.00375  -0.00003   0.00065  -0.01992  -0.00533  -0.00158
   D28        0.00042   0.00000  -0.00031  -0.00462  -0.00169  -0.00127
   D29       -3.13981   0.00001   0.00000  -0.00001   0.00002  -3.13979
   D30        3.13428  -0.00002  -0.00046   0.00117  -0.00012   3.13416
   D31       -0.00595   0.00000  -0.00015   0.00578   0.00158  -0.00437
   D32        0.00106   0.00002   0.00043   0.00455   0.00180   0.00286
   D33        3.12765   0.00006   0.00040   0.01369   0.00455   3.13220
   D34        3.14125   0.00000   0.00011  -0.00019   0.00005   3.14130
   D35       -0.01534   0.00004   0.00009   0.00896   0.00280  -0.01254
   D36       -2.53098  -0.00015  -0.00278   0.04152   0.00963  -2.52134
   D37        1.65085  -0.00011  -0.00267   0.02082   0.00358   1.65443
   D38       -0.14873   0.00004  -0.00062   0.02173   0.00603  -0.14270
   D39        0.62849  -0.00019  -0.00269   0.03019   0.00629   0.63478
   D40       -1.47287  -0.00015  -0.00258   0.00949   0.00024  -1.47263
   D41        3.01073  -0.00001  -0.00053   0.01039   0.00269   3.01343
   D42       -1.06168  -0.00001  -0.00034   0.00523   0.00130  -1.06037
   D43        3.09285   0.00000  -0.00006   0.00403   0.00118   3.09403
   D44        1.06567   0.00001   0.00013   0.00531   0.00178   1.06745
   D45        1.06485   0.00000  -0.00052   0.00434   0.00080   1.06565
   D46       -1.06381   0.00000  -0.00023   0.00314   0.00068  -1.06313
   D47       -3.09099   0.00001  -0.00004   0.00442   0.00128  -3.08971
   D48       -3.14011  -0.00001  -0.00035   0.00435   0.00093  -3.13917
   D49        1.01443  -0.00001  -0.00007   0.00315   0.00081   1.01523
   D50       -1.01276   0.00001   0.00012   0.00443   0.00141  -1.01135
   D51       -0.03154  -0.00006  -0.00071   0.02756   0.00749  -0.02404
   D52        3.10844  -0.00008  -0.00111   0.03107   0.00812   3.11656
   D53        2.09852  -0.00003  -0.00100   0.02900   0.00771   2.10622
   D54       -1.04469  -0.00005  -0.00140   0.03251   0.00833  -1.03636
   D55       -2.16088  -0.00004  -0.00110   0.02798   0.00728  -2.15360
   D56        0.97911  -0.00006  -0.00150   0.03149   0.00790   0.98701
   D57        3.13966  -0.00008  -0.00048   0.00164  -0.00008   3.13959
   D58       -0.01577  -0.00001  -0.00047   0.00761   0.00180  -0.01397
   D59       -0.00053  -0.00006  -0.00014  -0.00140  -0.00062  -0.00115
   D60        3.12721   0.00001  -0.00012   0.00457   0.00126   3.12848
   D61       -3.14060   0.00006   0.00030  -0.00169  -0.00013  -3.14073
   D62       -0.00222   0.00003   0.00054  -0.00534  -0.00104  -0.00325
   D63       -0.00024   0.00004  -0.00001   0.00100   0.00035   0.00011
   D64        3.13815   0.00001   0.00023  -0.00265  -0.00056   3.13759
   D65        0.00111   0.00005   0.00023   0.00131   0.00067   0.00178
   D66        3.11848   0.00014   0.00012   0.01530   0.00481   3.12329
   D67       -3.12760  -0.00001   0.00021  -0.00426  -0.00109  -3.12869
   D68       -0.01023   0.00007   0.00010   0.00973   0.00305  -0.00718
   D69        0.00096  -0.00001   0.00015  -0.00021   0.00006   0.00102
   D70        3.14030  -0.00003   0.00026  -0.00341  -0.00080   3.13949
   D71       -3.13742   0.00002  -0.00009   0.00345   0.00097  -3.13645
   D72        0.00192   0.00000   0.00003   0.00025   0.00010   0.00203
   D73       -0.00125  -0.00002  -0.00023  -0.00066  -0.00044  -0.00169
   D74       -3.11683  -0.00012  -0.00012  -0.01563  -0.00489  -3.12172
   D75       -3.14053   0.00000  -0.00034   0.00262   0.00045  -3.14008
   D76        0.02707  -0.00010  -0.00024  -0.01236  -0.00400   0.02307
   D77        0.51784  -0.00007   0.00033  -0.00595  -0.00154   0.51630
   D78        2.63227  -0.00011  -0.00069   0.02648   0.00717   2.63944
   D79       -1.86774  -0.00020  -0.00172   0.03537   0.00873  -1.85901
   D80       -2.65379   0.00004   0.00019   0.01134   0.00358  -2.65021
   D81       -0.53937   0.00000  -0.00083   0.04377   0.01229  -0.52708
   D82        1.24381  -0.00009  -0.00186   0.05266   0.01385   1.25766
   D83       -2.06303   0.00000   0.00100  -0.00927  -0.00183  -2.06486
   D84        2.10354  -0.00004   0.00054  -0.03164  -0.00883   2.09471
   D85        0.02666  -0.00008   0.00048  -0.04258  -0.01236   0.01430
   D86        0.87747   0.00013   0.00438  -0.05019  -0.01073   0.86674
   D87       -1.23914   0.00008   0.00392  -0.07256  -0.01773  -1.25687
   D88        2.96716   0.00005   0.00386  -0.08350  -0.02126   2.94590
   D89        3.10739  -0.00001   0.00009  -0.00322  -0.00084   3.10655
   D90        1.07210  -0.00001  -0.00004   0.00679   0.00210   1.07420
   D91       -1.05217  -0.00002  -0.00032   0.00004  -0.00022  -1.05239
   D92       -1.06889   0.00001  -0.00008  -0.00318  -0.00112  -1.07000
   D93       -3.10417   0.00001  -0.00020   0.00683   0.00182  -3.10235
   D94        1.05474   0.00000  -0.00048   0.00008  -0.00050   1.05424
   D95        1.02048   0.00001   0.00005  -0.00677  -0.00204   1.01844
   D96       -1.01481   0.00001  -0.00008   0.00324   0.00090  -1.01391
   D97       -3.13908   0.00000  -0.00036  -0.00350  -0.00142  -3.14050
   D98        1.06371  -0.00001  -0.00084   0.05093   0.01444   1.07815
   D99       -0.98219   0.00001  -0.00095   0.06618   0.01888  -0.96332
   D100      -3.09814  -0.00004  -0.00010   0.04985   0.01482  -3.08332
   D101      -3.09169   0.00000  -0.00123   0.05203   0.01441  -3.07728
   D102       1.14559   0.00002  -0.00134   0.06728   0.01885   1.16444
   D103      -0.97036  -0.00004  -0.00050   0.05095   0.01479  -0.95557
   D104      -1.05070   0.00005  -0.00193   0.06053   0.01623  -1.03447
   D105      -3.09660   0.00007  -0.00204   0.07577   0.02066  -3.07594
   D106       1.07064   0.00001  -0.00119   0.05945   0.01660   1.08725
   D107       2.08826   0.00006  -0.01695   0.52078   0.13934   2.22759
   D108      -1.04329   0.00005  -0.01510   0.47436   0.12724  -0.91606
   D109      -2.07435   0.00013  -0.01689   0.53450   0.14343  -1.93092
   D110       1.07728   0.00012  -0.01504   0.48807   0.13132   1.20861
   D111      -0.04297   0.00001  -0.01577   0.49638   0.13320   0.09023
   D112       3.10867   0.00000  -0.01393   0.44996   0.12110  -3.05342
   D113      -0.72834  -0.00009   0.00014  -0.01902  -0.00544  -0.73378
   D114       1.45809   0.00013   0.00181  -0.03479  -0.00841   1.44969
   D115      -2.78697   0.00005   0.00164  -0.02323  -0.00523  -2.79220
   D116       2.52244  -0.00016   0.00046   0.00072   0.00065   2.52309
   D117      -1.57431   0.00005   0.00213  -0.01506  -0.00231  -1.57663
   D118       0.46381  -0.00002   0.00196  -0.00350   0.00086   0.46467
   D119      -3.14018   0.00001  -0.00152   0.06484   0.01793  -3.12225
   D120       0.01066   0.00001  -0.00261   0.06941   0.01821   0.02887
   D121       0.01110   0.00000   0.00024   0.02007   0.00626   0.01736
   D122      -3.12125   0.00001  -0.00086   0.02465   0.00654  -3.11470
         Item               Value     Threshold  Converged?
 Maximum Force            0.000413     0.000450     YES
 RMS     Force            0.000077     0.000300     YES
 Maximum Displacement     0.371531     0.001800     NO 
 RMS     Displacement     0.071106     0.001200     NO 
 Predicted change in Energy=-5.633637D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.104565    2.556294    0.471452
      3          6           0       -2.743200    2.193313   -0.053856
      4          6           0       -2.180230    0.982865   -0.423736
      5          7           0       -1.726891    3.137089   -0.266154
      6          6           0       -0.612216    2.512184   -0.739397
      7          7           0       -0.851267    1.188146   -0.847335
      8          6           0        4.112022    2.286953    2.563083
      9          6           0        4.904858    1.590839    1.437063
     10          6           0        4.022068    0.961115    0.392487
     11          6           0        2.645280    0.868771    0.266294
     12          7           0        4.527334    0.299390   -0.738449
     13          6           0        3.493902   -0.162576   -1.497965
     14          7           0        2.323222    0.167954   -0.915725
     15          1           0       -3.553686    2.716863    2.598253
     16          1           0       -5.082048    3.506312    2.171857
     17          1           0       -3.555529    4.278792    1.746948
     18          1           0       -4.686025    1.634293    0.579711
     19          1           0       -4.634997    3.169860   -0.270527
     20          1           0       -2.639812    0.008129   -0.419786
     21          1           0       -1.810685    4.132137   -0.087835
     22          1           0        0.309636    3.017252   -0.981078
     23          1           0        3.485527    3.097357    2.171076
     24          1           0        3.474379    1.577101    3.103645
     25          1           0        4.804138    2.726020    3.287866
     26          1           0        5.555619    0.819628    1.872968
     27          1           0        5.569792    2.321448    0.954744
     28          1           0        1.889396    1.242162    0.936573
     29          1           0        5.511923    0.186782   -0.957084
     30          1           0        3.616148   -0.704655   -2.421786
     31          8           0        0.380246   -0.358493   -3.572549
     32          1           0        0.095322   -1.192774   -3.993331
     33          1           0        0.454697    0.364210   -4.224563
     34          6           0       -2.877931   -3.551922    2.497945
     35          1           0       -2.164007   -3.981468    3.211722
     36          1           0       -2.997278   -2.487182    2.736840
     37          1           0       -3.844598   -4.039905    2.660365
     38          6           0       -2.410234   -3.753407    1.042248
     39          1           0       -3.158780   -3.346799    0.348433
     40          1           0       -2.343406   -4.830831    0.835786
     41          6           0       -1.033474   -3.068027    0.786573
     42          1           0       -0.279631   -3.530002    1.440786
     43          1           0       -1.091086   -2.008855    1.058404
     44          6           0       -0.546526   -3.156679   -0.648790
     45          8           0       -0.177782   -2.118996   -1.324514
     46          7           0       -0.497027   -4.365764   -1.233887
     47          1           0       -0.161770   -4.470163   -2.186214
     48          1           0       -0.799567   -5.200700   -0.744621
     49         30           0        0.428456   -0.242285   -1.509253
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550987   0.000000
     3  C    2.553654   1.503669   0.000000
     4  C    3.743627   2.641990   1.385255   0.000000
     5  N    3.141001   2.556310   1.403093   2.207041   0.000000
     6  C    4.373069   3.696566   2.261136   2.212945   1.362705
     7  N    4.685835   3.767622   2.284596   1.409865   2.214242
     8  C    8.270345   8.482910   7.338338   7.086196   6.543716
     9  C    9.138155   9.112311   7.815280   7.350556   7.019397
    10  C    8.539279   8.282089   6.891037   6.255813   6.182168
    11  C    7.305792   6.960620   5.558114   4.875931   4.954255
    12  N    9.455812   9.003731   7.544288   6.749637   6.884107
    13  C    8.955161   8.307078   6.821810   5.887424   6.297763
    14  N    7.625995   6.996062   5.523905   4.602957   5.063706
    15  H    1.096129   2.202846   2.822176   3.745070   3.423244
    16  H    1.094682   2.179308   3.485394   4.639551   4.163808
    17  H    1.098198   2.212540   2.872630   4.179289   2.949574
    18  H    2.178741   1.095400   2.118603   2.776739   3.424961
    19  H    2.179298   1.099252   2.139974   3.291247   2.908294
    20  H    4.238024   3.071311   2.218021   1.077655   3.263038
    21  H    3.068742   2.838656   2.151692   3.188622   1.014366
    22  H    5.204298   4.669850   3.295212   3.263249   2.161694
    23  H    7.558329   7.796856   6.675676   6.580648   5.754213
    24  H    7.837177   8.082552   7.000558   6.691048   6.390799
    25  H    9.004461   9.344837   8.271227   8.099134   7.446769
    26  H    9.934411   9.914606   8.629604   8.071236   7.936084
    27  H    9.721482   9.689268   8.374935   7.984663   7.442946
    28  H    6.362416   6.153929   4.831830   4.298782   4.256152
    29  H   10.447770  10.006605   8.543363   7.751608   7.847428
    30  H    9.649420   8.866455   7.378794   6.359081   6.924869
    31  O    7.895363   6.705480   5.352460   4.274377   5.252749
    32  H    8.451122   7.185323   5.919650   4.759575   5.996669
    33  H    8.105179   6.902512   5.564796   4.666032   5.302565
    34  C    6.993311   6.551459   6.287891   5.439422   7.328575
    35  H    7.658386   7.349638   7.009093   6.153164   7.934769
    36  H    5.961671   5.638680   5.455233   4.764246   6.501099
    37  H    7.397875   6.954765   6.887167   6.124542   8.034826
    38  C    7.294173   6.558116   6.056053   4.963293   7.046830
    39  H    6.876523   5.979644   5.570222   4.505529   6.668495
    40  H    8.376971   7.602897   7.091537   5.950806   8.067349
    41  C    7.134867   6.415908   5.595639   4.380596   6.331866
    42  H    7.823746   7.253463   6.407766   5.239722   7.032661
    43  H    6.138764   5.501468   4.650249   3.511889   5.351584
    44  C    7.764021   6.822950   5.813925   4.455946   6.414919
    45  O    7.380564   6.364232   5.176093   3.800360   5.580886
    46  N    8.998034   7.989831   7.032727   5.665452   7.664325
    47  H    9.582197   8.484098   7.457388   6.075855   8.000407
    48  H    9.468554   8.518967   7.676345   6.343947   8.402832
    49  Zn   6.625847   5.683618   4.255551   3.079704   4.196544
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349767   0.000000
     8  C    5.768494   6.121484   0.000000
     9  C    6.001996   6.205934   1.543075   0.000000
    10  C    5.016330   5.033696   2.545078   1.505660   0.000000
    11  C    3.784640   3.683478   3.072102   2.645331   1.385640
    12  N    5.595662   5.452623   3.875952   2.557972   1.404347
    13  C    4.958827   4.596549   4.782716   3.698602   2.261736
    14  N    3.760758   3.335094   4.448827   3.771612   2.286176
    15  H    4.453543   4.638116   7.677835   8.611809   8.083323
    16  H    5.426148   5.691126   9.282824  10.195452   9.619205
    17  H    4.238621   4.857513   7.963972   8.882526   8.382215
    18  H    4.371117   4.115930   9.042421   9.629226   8.736081
    19  H    4.103066   4.310048   9.236840   9.819267   8.958958
    20  H    3.237837   2.184979   7.725141   7.929370   6.778541
    21  H    2.117808   3.188167   6.746150   7.340438   6.656359
    22  H    1.078571   2.170532   5.249052   5.384991   4.460553
    23  H    5.060116   5.618156   1.096778   2.196104   2.831040
    24  H    5.687143   5.871349   1.096671   2.196350   2.833686
    25  H    6.752885   7.172765   1.094128   2.173534   3.479906
    26  H    6.908791   6.970226   2.171007   1.099213   2.136264
    27  H    6.412777   6.764751   2.170953   1.099345   2.135905
    28  H    3.268010   3.270547   2.945707   3.076537   2.218853
    29  H    6.554385   6.442435   4.331514   2.841100   2.154206
    30  H    5.572929   5.100920   5.834768   4.671272   3.295404
    31  O    4.153615   3.366824   7.653137   7.026252   5.543080
    32  H    4.981508   4.057352   8.439724   7.769770   6.268491
    33  H    4.230660   3.713500   7.946389   7.304969   5.865116
    34  C    7.237903   6.145447   9.108027   9.388572   8.509433
    35  H    7.758022   6.702548   8.893952   9.174360   8.405043
    36  H    6.539602   5.564145   8.565320   8.986848   8.164433
    37  H    8.058321   6.971120  10.165943  10.476389   9.593639
    38  C    6.757570   5.515419   9.018798   9.067934   8.001463
    39  H    6.480435   5.226873   9.460888   9.517754   8.374046
    40  H    7.707016   6.425532   9.763143   9.702408   8.617564
    41  C    5.800413   4.562660   7.635963   7.575748   6.476712
    42  H    6.432093   5.274769   7.374492   7.287109   6.306637
    43  H    4.888885   3.729635   6.913058   7.003751   5.950505
    44  C    5.669967   4.360022   7.851836   7.523782   6.237991
    45  O    4.688168   3.408587   7.275178   6.871857   5.483969
    46  N    6.896663   5.578604   8.939740   8.473220   7.172374
    47  H    7.144882   5.855293   9.299448   8.691065   7.324819
    48  H    7.715160   6.389880   9.546180   9.133741   7.906272
    49  Zn   3.043481   2.030261   6.045628   5.663859   4.240146
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208129   0.000000
    13  C    2.212791   1.363180   0.000000
    14  N    1.411394   2.215133   1.348608   0.000000
    15  H    6.876093   9.070868   8.645152   7.306369   0.000000
    16  H    8.384473  10.540136  10.023734   8.689984   1.772268
    17  H    7.229842   9.345883   8.941459   7.651702   1.778861
    18  H    7.377825   9.402421   8.628828   7.315465   2.555124
    19  H    7.654125   9.612850   8.870780   7.605560   3.099087
    20  H    5.398482   7.180137   6.230093   4.990312   4.157038
    21  H    5.534491   7.435304   6.969338   5.786998   3.500875
    22  H    3.409859   5.023407   4.529683   3.489599   5.275140
    23  H    3.049722   4.168851   4.908064   4.411427   7.062420
    24  H    3.039687   4.183652   4.919519   4.412050   7.137799
    25  H    4.152101   4.709179   5.741505   5.510791   8.386231
    26  H    3.324739   2.854386   4.071682   4.318551   9.333005
    27  H    3.337215   2.835902   4.061462   4.321621   9.278757
    28  H    1.077059   3.263930   3.236464   2.184750   5.879036
    29  H    3.190518   1.014838   2.118257   3.189025  10.061163
    30  H    3.262518   2.161478   1.078072   2.168253   9.397557
    31  O    4.623123   5.065893   3.746616   3.333319   7.938037
    32  H    5.375562   5.697679   4.340335   4.035688   8.488198
    33  H    5.022055   5.361303   4.116869   3.805038   8.255479
    34  C    7.418131   8.952364   8.249559   7.248629   6.305900
    35  H    7.438388   8.871508   8.293191   7.374873   6.868420
    36  H    7.014591   8.744279   8.091525   6.978446   5.235540
    37  H    8.482051  10.023506   9.283262   8.278678   6.763312
    38  C    6.893828   8.229575   7.362443   6.451073   6.752261
    39  H    7.173904   8.576267   7.603067   6.633546   6.479632
    40  H    7.595840   8.718054   7.830272   7.059254   7.844664
    41  C    5.413160   6.677408   5.844475   4.963547   6.564952
    42  H    5.411446   6.520753   5.849390   5.099301   7.147202
    43  H    4.782113   6.334298   5.564699   4.504796   5.546886
    44  C    5.218166   6.139748   5.100079   4.399988   7.354236
    45  O    4.407619   5.322611   4.164004   3.413542   7.083103
    46  N    6.286891   6.874105   5.802072   5.348797   8.613482
    47  H    6.511416   6.843417   5.691478   5.413082   9.276290
    48  H    7.051766   7.656821   6.662139   6.213174   9.024842
    49  Zn   3.049807   4.205753   3.066503   2.027489   6.440933
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762820   0.000000
    18  H    2.489220   3.103843   0.000000
    19  H    2.505652   2.542674   1.755983   0.000000
    20  H    4.991834   4.875637   2.798284   3.741602   0.000000
    21  H    4.024882   2.536221   3.866836   2.989329   4.219607
    22  H    6.265017   4.896235   5.413434   4.997757   4.250778
    23  H    8.577329   7.152072   8.452648   8.479952   7.333189
    24  H    8.820574   7.652409   8.541997   8.926584   7.229078
    25  H    9.979529   8.641155   9.929208  10.097348   8.749057
    26  H   10.975772   9.746524  10.355070  10.675525   8.548705
    27  H   10.786425   9.366444  10.285651  10.313041   8.639350
    28  H    7.433258   6.286894   6.596763   6.909473   4.886335
    29  H   11.534374  10.308978  10.414182  10.598590   8.171377
    30  H   10.700112   9.677088   9.132674   9.365958   6.607049
    31  O    8.818819   8.080334   6.846866   6.964574   4.381219
    32  H    9.321809   8.730268   7.194881   7.434230   4.657613
    33  H    9.024552   8.189311   7.149908   7.029300   4.917226
    34  C    7.401563   7.895773   5.817702   7.478909   4.609103
    35  H    8.103279   8.503752   6.695135   8.329067   5.415822
    36  H    6.370827   6.860753   4.948902   6.612754   4.039635
    37  H    7.662591   8.373686   6.101938   7.822760   5.227372
    38  C    7.817808   8.143987   5.866897   7.389491   4.042203
    39  H    7.347718   7.762918   5.215098   6.710378   3.480665
    40  H    8.876553   9.234972   6.881227   8.395617   5.007979
    41  C    7.844226   7.826802   5.957830   7.280087   3.674011
    42  H    8.550286   8.473637   6.843078   8.172268   4.642258
    43  H    6.898161   6.788379   5.140551   6.414395   2.941398
    44  C    8.539464   8.371373   6.449658   7.542133   3.801355
    45  O    8.241390   7.859691   6.167455   6.996403   3.377097
    46  N    9.725795   9.642001   7.539068   8.650809   4.938141
    47  H   10.335669  10.175047   8.086013   9.058122   5.414431
    48  H   10.132005  10.181553   7.973427   9.219629   5.533888
    49  Zn   7.613685   6.849461   5.834658   6.230227   3.265565
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556680   0.000000
    23  H    5.850069   4.475351   0.000000
    24  H    6.681741   5.364195   1.783532   0.000000
    25  H    7.558334   6.205582   1.767441   1.766978   0.000000
    26  H    8.311433   6.363605   3.092281   2.533751   2.490179
    27  H    7.670529   5.648078   2.534888   3.092343   2.488647
    28  H    4.805411   3.053518   2.741055   2.705652   4.028168
    29  H    8.363135   5.922493   4.728966   4.751220   4.996829
    30  H    7.634946   5.182784   5.963785   5.979706   6.766164
    31  O    6.091729   4.256332   7.387482   7.608662   8.726416
    32  H    6.873169   5.181112   8.240062   8.334105   9.515552
    33  H    6.036700   4.192836   7.586845   8.018242   8.996243
    34  C    8.177411   8.088154   9.209417   8.186916   9.952423
    35  H    8.765986   8.525290   9.116466   7.918382   9.672189
    36  H    7.293982   7.420067   8.575192   7.650835   9.399106
    37  H    8.858424   8.962211  10.242589   9.236594  10.998733
    38  C    7.988639   7.571880   9.108634   8.203191   9.953539
    39  H    7.611976   7.368762   9.433768   8.708316  10.436832
    40  H    9.026166   8.481276   9.930540   8.947145  10.686725
    41  C    7.294587   6.477588   7.768537   6.875083   8.596811
    42  H    7.961733   7.005655   7.657129   6.552876   8.270080
    43  H    6.288360   5.602077   6.946714   6.155125   7.883097
    44  C    7.418868   6.241862   7.957516   7.256522   8.873162
    45  O    6.578177   5.170741   7.269753   6.827005   8.340729
    46  N    8.674875   7.431254   9.118809   8.360854   9.941931
    47  H    9.006757   7.598418   9.463409   8.818933  10.315563
    48  H    9.410397   8.295841   9.783714   8.889001  10.511677
    49  Zn   5.115638   3.304190   5.834699   5.819505   7.139312
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760341   0.000000
    28  H    3.807436   3.835428   0.000000
    29  H    2.900276   2.866223   4.221667   0.000000
    30  H    4.952767   4.937102   4.248569   2.556164   0.000000
    31  O    7.604348   7.389848   5.017151   5.785507   3.451832
    32  H    8.263055   8.173312   5.783733   6.360938   3.886416
    33  H    7.962833   7.537917   5.428304   6.023573   3.793053
    34  C    9.519760  10.403941   6.938915   9.813501   8.630397
    35  H    9.188875  10.228996   6.992331   9.678490   8.711148
    36  H    9.210501   9.984662   6.405353   9.654101   8.574743
    37  H   10.611274  11.489417   7.984383  10.885555   9.623662
    38  C    9.222666  10.029573   6.591941   9.070997   7.590237
    39  H    9.778756  10.425191   6.847521   9.453659   7.781689
    40  H    9.767192  10.667144   7.403244   9.491945   7.946911
    41  C    7.727242   8.525130   5.209932   7.515075   6.123567
    42  H    7.290831   8.288031   5.266161   7.287411   6.170829
    43  H    7.269287   7.945412   4.412168   7.244498   5.997558
    44  C    7.707559   8.366035   5.272275   6.926657   5.146240
    45  O    7.192447   7.612304   4.547869   6.150151   4.195029
    46  N    8.554260   9.290597   6.469524   7.543856   5.633207
    47  H    8.783359   9.425625   6.825667   7.442357   5.339214
    48  H    9.136986  10.001964   7.181044   8.300904   6.521184
    49  Zn   6.233369   6.251188   3.212474   5.131338   3.347818
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976865   0.000000
    33  H    0.976199   1.614564   0.000000
    34  C    7.593722   7.519474   8.463724   0.000000
    35  H    8.100957   8.049483   9.002270   1.097121   0.000000
    36  H    7.466417   7.518968   8.276938   1.097719   1.775597
    37  H    8.381606   8.240194   9.234847   1.094966   1.769688
    38  C    6.372486   6.179944   7.273369   1.542204   2.195281
    39  H    6.068672   5.837801   6.909493   2.177465   3.096902
    40  H    6.844962   6.519450   7.773350   2.164278   2.529560
    41  C    5.323732   5.257208   6.253510   2.562220   2.827336
    42  H    5.968872   5.927297   6.913776   2.805215   2.625055
    43  H    5.131690   5.252959   5.994216   2.765168   3.111132
    44  C    4.151761   3.931265   5.117153   3.936193   4.266155
    45  O    2.909369   2.838144   3.869965   4.894413   5.290683
    46  N    4.721988   4.246560   5.676493   4.500847   4.763397
    47  H    4.372818   3.751405   5.282618   5.491998   5.778018
    48  H    5.730279   5.236259   6.682170   4.189547   4.358999
    49  Zn   2.067128   2.680495   2.782344   6.159832   6.556673
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.770522   0.000000
    38  C    2.195356   2.181235   0.000000
    39  H    2.543524   2.509137   1.098649   0.000000
    40  H    3.087758   2.491632   1.099061   1.762016   0.000000
    41  C    2.827976   3.515403   1.559033   2.187831   2.196776
    42  H    3.186352   3.802153   2.179039   3.084850   2.513434
    43  H    2.584475   3.777998   2.187207   2.563105   3.095386
    44  C    4.232836   4.754774   2.586330   2.802583   2.869762
    45  O    4.957793   5.745841   3.640975   3.632162   4.087894
    46  N    5.054404   5.145641   3.035809   3.259902   2.812286
    47  H    6.017373   6.102268   3.999037   4.082702   3.744610
    48  H    4.930891   4.713129   2.807455   3.193368   2.240073
    49  Zn   5.899535   7.075776   5.186163   5.094827   5.851255
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.099862   0.000000
    43  H    1.095014   1.765946   0.000000
    44  C    1.518304   2.139376   2.128040   0.000000
    45  O    2.467703   3.106154   2.554320   1.292037   0.000000
    46  N    2.460520   2.810629   3.341036   1.344127   2.271145
    47  H    3.400488   3.748723   4.177225   2.058385   2.504151
    48  H    2.635823   2.799566   3.677465   2.061852   3.196841
    49  Zn   3.923375   4.473611   3.467367   3.191344   1.980832
                   46         47         48         49
    46  N    0.000000
    47  H    1.014999   0.000000
    48  H    1.013918   1.737429   0.000000
    49  Zn   4.235023   4.322221   5.165131   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.399518   -4.521311    0.986170
      2          6           0        3.526697   -3.548663   -0.215222
      3          6           0        2.259632   -2.794948   -0.510987
      4          6           0        1.980638   -1.440938   -0.599020
      5          7           0        1.033415   -3.427357   -0.766174
      6          6           0        0.071947   -2.488881   -0.993787
      7          7           0        0.615042   -1.256961   -0.897380
      8          6           0       -4.214823   -1.861109    2.814759
      9          6           0       -4.893402   -0.799282    1.924178
     10          6           0       -3.960354   -0.191662    0.910654
     11          6           0       -2.614280   -0.386916    0.646159
     12          7           0       -4.369219    0.773942   -0.023493
     13          6           0       -3.310806    1.132041   -0.804381
     14          7           0       -2.216494    0.440872   -0.425554
     15          1           0        3.103998   -3.993697    1.900387
     16          1           0        4.363085   -5.006331    1.172236
     17          1           0        2.669398   -5.319525    0.796914
     18          1           0        4.319451   -2.819453   -0.015986
     19          1           0        3.840107   -4.108484   -1.107820
     20          1           0        2.660816   -0.613748   -0.478792
     21          1           0        0.887090   -4.431087   -0.773587
     22          1           0       -0.959111   -2.717761   -1.212528
     23          1           0       -3.831336   -2.698671    2.219488
     24          1           0       -3.388509   -1.431401    3.393761
     25          1           0       -4.939773   -2.266935    3.526706
     26          1           0       -5.306748   -0.002282    2.558374
     27          1           0       -5.747050   -1.254069    1.401671
     28          1           0       -1.925627   -1.043380    1.151001
     29          1           0       -5.310439    1.144433   -0.105577
     30          1           0       -3.363243    1.857282   -1.600317
     31          8           0       -0.395279    1.027222   -3.155093
     32          1           0        0.052166    1.842240   -3.454767
     33          1           0       -0.687370    0.480974   -3.909586
     34          6           0        3.954522    2.163248    2.964817
     35          1           0        3.417147    2.593903    3.818890
     36          1           0        3.830055    1.073193    3.000541
     37          1           0        5.019277    2.381249    3.097948
     38          6           0        3.448251    2.744319    1.628989
     39          1           0        4.026069    2.323926    0.794468
     40          1           0        3.628887    3.828406    1.621199
     41          6           0        1.932402    2.447771    1.417223
     42          1           0        1.360028    2.929948    2.223194
     43          1           0        1.751833    1.370422    1.493172
     44          6           0        1.381715    2.921436    0.083945
     45          8           0        0.727144    2.144882   -0.714717
     46          7           0        1.584304    4.201248   -0.273429
     47          1           0        1.218140    4.561763   -1.148744
     48          1           0        2.112818    4.835388    0.315271
     49         30           0       -0.325179    0.524468   -1.151260
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2006243      0.1586339      0.1203226
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1916.2421890383 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12345 LenP2D=   47341.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999972    0.004258   -0.001407    0.005950 Ang=   0.85 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09120955     A.U. after   10 cycles
            NFock= 10  Conv=0.77D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12345 LenP2D=   47341.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000097234   -0.000039985    0.000130772
      3        6          -0.000142553   -0.000036789   -0.000288856
      4        6           0.000136361    0.000082510   -0.000017165
      5        7           0.000064697    0.000506413   -0.000033266
      6        6           0.000053642   -0.000002104    0.000505180
      7        7          -0.000501469   -0.000807324   -0.000462557
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000253722    0.000079429   -0.000063730
     10        6          -0.000341951    0.000075395    0.000274088
     11        6           0.000389873    0.000265666    0.000147600
     12        7          -0.000392792    0.000055660   -0.000130058
     13        6           0.000193101   -0.000242348   -0.000674743
     14        7           0.000323429   -0.000020129    0.000356101
     15        1          -0.000001471    0.000033274   -0.000021671
     16        1          -0.000066382    0.000006609    0.000027555
     17        1           0.000021025    0.000023414    0.000084940
     18        1           0.000046434   -0.000026441   -0.000045775
     19        1           0.000080411    0.000029248   -0.000005358
     20        1          -0.000023102   -0.000099195   -0.000068537
     21        1          -0.000029003    0.000142049   -0.000030553
     22        1          -0.000024069    0.000016749   -0.000027303
     23        1          -0.000113955    0.000174357   -0.000077979
     24        1          -0.000122017   -0.000118304    0.000095129
     25        1           0.000163496    0.000054481    0.000061302
     26        1           0.000134464   -0.000212488    0.000119450
     27        1           0.000184512    0.000106806   -0.000140864
     28        1          -0.000128579    0.000026345    0.000217570
     29        1           0.000051575   -0.000072022   -0.000034531
     30        1           0.000045131   -0.000167464   -0.000152995
     31        8          -0.000520722   -0.000181746    0.000159493
     32        1           0.000043390   -0.000109726   -0.000191212
     33        1           0.000283947    0.000223527   -0.000152233
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000058608   -0.000089534    0.000064043
     36        1          -0.000060523    0.000068290    0.000039222
     37        1          -0.000148928   -0.000107241   -0.000025073
     38        6           0.000093525    0.000249534   -0.000237684
     39        1          -0.000075544    0.000172961    0.000038789
     40        1           0.000198982   -0.000378879    0.000207348
     41        6          -0.000610349    0.000160099   -0.000554274
     42        1           0.000280645    0.000106111   -0.000191616
     43        1          -0.000043053    0.000194132    0.000070575
     44        6           0.000340246   -0.000977177   -0.000058923
     45        8           0.000176450    0.000239984    0.000519302
     46        7          -0.000272049   -0.000069074    0.000155364
     47        1          -0.000048971    0.000124811   -0.000050878
     48        1          -0.000045126    0.000046516    0.000061249
     49       30           0.000321269    0.000460439    0.000676699
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000977177 RMS     0.000232189

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000814587 RMS     0.000156329
 Search for a local minimum.
 Step number  45 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   41   40   44   45
 DE= -8.69D-05 DEPred=-5.63D-05 R= 1.54D+00
 TightC=F SS=  1.41D+00  RLast= 3.47D-01 DXNew= 5.3033D-01 1.0417D+00
 Trust test= 1.54D+00 RLast= 3.47D-01 DXMaxT set to 5.30D-01
 ITU=  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1
 ITU=  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
     Eigenvalues ---   -0.00093   0.00004   0.00068   0.00142   0.00194
     Eigenvalues ---    0.00232   0.00239   0.00242   0.00445   0.00601
     Eigenvalues ---    0.00710   0.00937   0.01188   0.01519   0.01660
     Eigenvalues ---    0.01758   0.01907   0.01951   0.01976   0.02082
     Eigenvalues ---    0.02217   0.02265   0.02303   0.02481   0.02597
     Eigenvalues ---    0.03183   0.03548   0.03664   0.03705   0.03771
     Eigenvalues ---    0.03947   0.03996   0.04246   0.04469   0.04851
     Eigenvalues ---    0.04905   0.05073   0.05267   0.05331   0.05346
     Eigenvalues ---    0.05358   0.05392   0.05461   0.05493   0.05556
     Eigenvalues ---    0.05593   0.06412   0.08121   0.09296   0.09522
     Eigenvalues ---    0.09557   0.09637   0.11292   0.11927   0.12059
     Eigenvalues ---    0.12702   0.13054   0.13207   0.13542   0.14333
     Eigenvalues ---    0.15304   0.15456   0.15809   0.15921   0.15978
     Eigenvalues ---    0.15993   0.15999   0.16001   0.16007   0.16011
     Eigenvalues ---    0.16015   0.16029   0.16038   0.16058   0.16098
     Eigenvalues ---    0.16104   0.16125   0.16226   0.16363   0.16502
     Eigenvalues ---    0.18916   0.20660   0.21524   0.22370   0.22695
     Eigenvalues ---    0.23276   0.23696   0.24158   0.24783   0.25248
     Eigenvalues ---    0.25740   0.26505   0.27475   0.27756   0.28287
     Eigenvalues ---    0.28607   0.31372   0.32339   0.32416   0.33433
     Eigenvalues ---    0.33489   0.33794   0.33877   0.33932   0.33940
     Eigenvalues ---    0.33973   0.33991   0.34021   0.34034   0.34117
     Eigenvalues ---    0.34168   0.34186   0.34208   0.34232   0.34301
     Eigenvalues ---    0.35520   0.36216   0.36336   0.36417   0.36533
     Eigenvalues ---    0.39537   0.40131   0.42660   0.43078   0.44731
     Eigenvalues ---    0.44965   0.45115   0.45152   0.45286   0.46407
     Eigenvalues ---    0.50721   0.50861   0.51461   0.51786   0.53331
     Eigenvalues ---    0.53781   0.56314   0.700691000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     2 is   4.30D-05 Eigenvector:
                          D86       D87      D100      D103      D106
   1                    0.25637   0.25224   0.24364   0.23437   0.23408
                          D99      D102      D105       D88       D98
   1                    0.23084   0.22157   0.22128   0.20991   0.20946
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-1.05047241D-03 EMin=-9.32639989D-04
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.11226886 RMS(Int)=  0.03545209
 Iteration  2 RMS(Cart)=  0.09199597 RMS(Int)=  0.00703906
 Iteration  3 RMS(Cart)=  0.01397683 RMS(Int)=  0.00112815
 Iteration  4 RMS(Cart)=  0.00020751 RMS(Int)=  0.00112572
 New curvilinear step failed, DQL= 1.86D-04 SP=-2.31D-03.
 ITry= 1 IFail=1 DXMaxC= 1.27D+00 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10900273 RMS(Int)=  0.02923889
 Iteration  2 RMS(Cart)=  0.08590748 RMS(Int)=  0.00481094
 Iteration  3 RMS(Cart)=  0.00628177 RMS(Int)=  0.00091581
 New curvilinear step failed, DQL= 3.01D-04 SP=-2.58D-02.
 ITry= 2 IFail=1 DXMaxC= 1.15D+00 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10583015 RMS(Int)=  0.02310037
 Iteration  2 RMS(Cart)=  0.06684660 RMS(Int)=  0.00291535
 Iteration  3 RMS(Cart)=  0.00384405 RMS(Int)=  0.00072709
 New curvilinear step failed, DQL= 1.40D-04 SP=-5.46D-02.
 ITry= 3 IFail=1 DXMaxC= 1.02D+00 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10276388 RMS(Int)=  0.01711651
 Iteration  2 RMS(Cart)=  0.04791232 RMS(Int)=  0.00152004
 Iteration  3 RMS(Cart)=  0.00202100 RMS(Int)=  0.00055941
 New curvilinear step failed, DQL= 7.78D-05 SP=-4.32D-02.
 ITry= 4 IFail=1 DXMaxC= 8.99D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09981861 RMS(Int)=  0.01152800
 Iteration  2 RMS(Cart)=  0.02928525 RMS(Int)=  0.00064262
 Iteration  3 RMS(Cart)=  0.00081323 RMS(Int)=  0.00041301
 New curvilinear step failed, DQL= 5.85D-05 SP=-1.51D-02.
 ITry= 5 IFail=1 DXMaxC= 7.72D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09673796 RMS(Int)=  0.00726807
 Iteration  2 RMS(Cart)=  0.01229034 RMS(Int)=  0.00029484
 Iteration  3 RMS(Cart)=  0.00019452 RMS(Int)=  0.00028821
 New curvilinear step failed, DQL= 7.61D-05 SP=-1.44D-03.
 ITry= 6 IFail=1 DXMaxC= 6.45D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08151098 RMS(Int)=  0.00476373
 Iteration  2 RMS(Cart)=  0.00634597 RMS(Int)=  0.00018580
 Iteration  3 RMS(Cart)=  0.00004635 RMS(Int)=  0.00018534
 New curvilinear step failed, DQL= 7.53D-05 SP=-1.70D-04.
 ITry= 7 IFail=1 DXMaxC= 5.17D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06192180 RMS(Int)=  0.00273363
 Iteration  2 RMS(Cart)=  0.00352055 RMS(Int)=  0.00010480
 Iteration  3 RMS(Cart)=  0.00000885 RMS(Int)=  0.00010478
 Iteration  4 RMS(Cart)=  0.00001042 RMS(Int)=  0.00010482
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00010482
 ITry= 8 IFail=0 DXMaxC= 3.88D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00005   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25071   0.00004   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364   0.00000   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00008   0.00000   0.00000   0.00000   7.77060
    Y8        4.32171   0.00002   0.00000   0.00000   0.00000   4.32171
    Z8        4.84352   0.00012   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00022   0.00000   0.00000   0.00000  -5.43850
   Y34       -6.71216  -0.00010   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043   0.00015   0.00000   0.00000   0.00000   4.72043
    R1        2.93094   0.00010   0.00000   0.00072   0.00021   2.93115
    R2        2.07138  -0.00003   0.00000  -0.00095  -0.00033   2.07106
    R3        2.06865   0.00007   0.00000   0.00178   0.00059   2.06924
    R4        2.07529   0.00002   0.00000   0.00003   0.00000   2.07529
    R5        2.84152  -0.00014   0.00000  -0.00348  -0.00110   2.84042
    R6        2.07001  -0.00001   0.00000   0.00014   0.00004   2.07005
    R7        2.07729  -0.00002   0.00000  -0.00027  -0.00008   2.07720
    R8        2.61775   0.00023   0.00000   0.00022   0.00005   2.61780
    R9        2.65146   0.00016   0.00000   0.00197   0.00058   2.65204
   R10        2.66426  -0.00019   0.00000   0.00001  -0.00002   2.66424
   R11        2.03647   0.00010   0.00000   0.00102   0.00031   2.03678
   R12        2.57514   0.00001   0.00000   0.00033   0.00006   2.57520
   R13        1.91687   0.00014   0.00000   0.00106   0.00032   1.91719
   R14        2.55069   0.00038   0.00000   0.00047   0.00013   2.55082
   R15        2.03820  -0.00001   0.00000   0.00011   0.00003   2.03824
   R16        3.83664  -0.00008   0.00000  -0.00176  -0.00058   3.83606
   R17        2.91599   0.00009   0.00000   0.00124   0.00039   2.91638
   R18        2.07261   0.00022   0.00000   0.00259   0.00073   2.07334
   R19        2.07241   0.00019   0.00000   0.00317   0.00107   2.07347
   R20        2.06760   0.00017   0.00000   0.00162   0.00040   2.06800
   R21        2.84528  -0.00012   0.00000  -0.00207  -0.00053   2.84475
   R22        2.07721   0.00028   0.00000   0.00361   0.00108   2.07829
   R23        2.07746   0.00024   0.00000   0.00361   0.00108   2.07854
   R24        2.61848  -0.00044   0.00000  -0.00379  -0.00104   2.61744
   R25        2.65383   0.00038   0.00000   0.00401   0.00119   2.65502
   R26        2.66715   0.00021   0.00000   0.00077   0.00033   2.66748
   R27        2.03535   0.00023   0.00000   0.00268   0.00081   2.03615
   R28        2.57604  -0.00011   0.00000   0.00019   0.00003   2.57606
   R29        1.91777   0.00007   0.00000   0.00052   0.00016   1.91792
   R30        2.54850   0.00023   0.00000   0.00188   0.00056   2.54906
   R31        2.03726   0.00022   0.00000   0.00243   0.00073   2.03799
   R32        3.83140   0.00000   0.00000   0.00406   0.00130   3.83270
   R33        1.84601   0.00016   0.00000   0.00199   0.00060   1.84660
   R34        1.84475   0.00029   0.00000   0.00215   0.00065   1.84540
   R35        3.90631   0.00019   0.00000  -0.00879  -0.00264   3.90367
   R36        2.07326   0.00011   0.00000   0.00135   0.00047   2.07373
   R37        2.07439   0.00008   0.00000   0.00072   0.00028   2.07467
   R38        2.06919   0.00018   0.00000   0.00097   0.00013   2.06932
   R39        2.91434  -0.00010   0.00000  -0.00152  -0.00041   2.91394
   R40        2.07615   0.00009   0.00000  -0.00067  -0.00020   2.07594
   R41        2.07693   0.00034   0.00000   0.00439   0.00132   2.07824
   R42        2.94614  -0.00027   0.00000  -0.00815  -0.00229   2.94385
   R43        2.07844   0.00003   0.00000   0.00464   0.00139   2.07983
   R44        2.06928   0.00021   0.00000   0.00182   0.00055   2.06982
   R45        2.86918  -0.00065   0.00000  -0.00008   0.00001   2.86919
   R46        2.44160   0.00003   0.00000   0.00197   0.00071   2.44230
   R47        2.54003  -0.00018   0.00000  -0.00453  -0.00136   2.53867
   R48        3.74323   0.00012   0.00000  -0.00281  -0.00071   3.74252
   R49        1.91807   0.00002   0.00000  -0.00016  -0.00005   1.91802
   R50        1.91603   0.00000   0.00000   0.00002   0.00001   1.91603
    A1        1.94582  -0.00001   0.00000  -0.00031  -0.00007   1.94575
    A2        1.91488  -0.00002   0.00000  -0.00163  -0.00052   1.91437
    A3        1.95718   0.00012   0.00000   0.00391   0.00118   1.95836
    A4        1.88474   0.00000   0.00000  -0.00013  -0.00005   1.88470
    A5        1.89057  -0.00006   0.00000  -0.00078  -0.00020   1.89037
    A6        1.86759  -0.00003   0.00000  -0.00121  -0.00039   1.86720
    A7        1.97970   0.00010   0.00000  -0.00006  -0.00016   1.97954
    A8        1.91339  -0.00002   0.00000  -0.00117  -0.00032   1.91307
    A9        1.91026   0.00002   0.00000   0.00370   0.00117   1.91143
   A10        1.88802  -0.00007   0.00000  -0.00388  -0.00113   1.88689
   A11        1.91326  -0.00007   0.00000   0.00023   0.00011   1.91336
   A12        1.85498   0.00003   0.00000   0.00117   0.00034   1.85532
   A13        2.30792  -0.00010   0.00000  -0.00274  -0.00080   2.30712
   A14        2.14870  -0.00011   0.00000   0.00064   0.00014   2.14885
   A15        1.82656   0.00021   0.00000   0.00209   0.00065   1.82721
   A16        1.91354  -0.00002   0.00000   0.00005  -0.00001   1.91353
   A17        2.23453   0.00006   0.00000   0.00079   0.00025   2.23478
   A18        2.13506  -0.00003   0.00000  -0.00090  -0.00025   2.13480
   A19        1.91408  -0.00032   0.00000  -0.00405  -0.00123   1.91286
   A20        2.18144   0.00016   0.00000   0.00394   0.00119   2.18263
   A21        2.18764   0.00016   0.00000   0.00010   0.00004   2.18768
   A22        1.91000   0.00025   0.00000   0.00377   0.00113   1.91113
   A23        2.16785  -0.00014   0.00000  -0.00194  -0.00058   2.16727
   A24        2.20533  -0.00011   0.00000  -0.00182  -0.00055   2.20478
   A25        1.86058  -0.00011   0.00000  -0.00186  -0.00054   1.86004
   A26        2.20127   0.00047   0.00000  -0.02244  -0.00669   2.19457
   A27        2.22127  -0.00036   0.00000   0.02451   0.00728   2.22855
   A28        1.94551   0.00001   0.00000  -0.00101  -0.00028   1.94523
   A29        1.94597   0.00004   0.00000   0.00028   0.00001   1.94598
   A30        1.91708  -0.00012   0.00000  -0.00365  -0.00106   1.91603
   A31        1.89898   0.00000   0.00000   0.00187   0.00051   1.89949
   A32        1.87715   0.00003   0.00000   0.00139   0.00051   1.87766
   A33        1.87657   0.00004   0.00000   0.00128   0.00036   1.87693
   A34        1.97543  -0.00012   0.00000  -0.00575  -0.00152   1.97392
   A35        1.90849   0.00009   0.00000   0.00210   0.00064   1.90913
   A36        1.90828   0.00002   0.00000   0.00076   0.00009   1.90837
   A37        1.90582   0.00002   0.00000   0.00247   0.00069   1.90651
   A38        1.90520   0.00002   0.00000   0.00022   0.00001   1.90521
   A39        1.85686  -0.00002   0.00000   0.00057   0.00019   1.85705
   A40        2.30990  -0.00014   0.00000  -0.00437  -0.00114   2.30876
   A41        2.14697   0.00009   0.00000   0.00394   0.00104   2.14801
   A42        1.82631   0.00005   0.00000   0.00043   0.00010   1.82642
   A43        1.91356  -0.00018   0.00000  -0.00200  -0.00061   1.91294
   A44        2.23641   0.00004   0.00000  -0.00043  -0.00012   2.23628
   A45        2.13316   0.00014   0.00000   0.00231   0.00070   2.13385
   A46        1.91306   0.00024   0.00000   0.00225   0.00071   1.91377
   A47        2.18321  -0.00007   0.00000   0.00016   0.00003   2.18324
   A48        2.18691  -0.00017   0.00000  -0.00240  -0.00074   2.18618
   A49        1.91185  -0.00048   0.00000  -0.00549  -0.00161   1.91024
   A50        2.16746   0.00022   0.00000   0.00320   0.00094   2.16840
   A51        2.20388   0.00026   0.00000   0.00232   0.00067   2.20455
   A52        1.86000   0.00037   0.00000   0.00482   0.00141   1.86141
   A53        2.16383   0.00015   0.00000  -0.00004   0.00016   2.16399
   A54        2.25915  -0.00052   0.00000  -0.00429  -0.00145   2.25770
   A55        1.94637  -0.00004   0.00000   0.00098   0.00029   1.94666
   A56        2.07689   0.00021   0.00000  -0.00267  -0.00080   2.07608
   A57        2.24372  -0.00015   0.00000  -0.00158  -0.00048   2.24324
   A58        1.88485   0.00001   0.00000   0.00201   0.00052   1.88537
   A59        1.87915   0.00002   0.00000   0.00212   0.00070   1.87985
   A60        1.94508  -0.00001   0.00000   0.00020   0.00001   1.94508
   A61        1.87969   0.00000   0.00000  -0.00268  -0.00074   1.87895
   A62        1.94455   0.00008   0.00000   0.00090   0.00022   1.94477
   A63        1.92785  -0.00011   0.00000  -0.00252  -0.00069   1.92717
   A64        1.91890  -0.00006   0.00000  -0.00265  -0.00092   1.91798
   A65        1.90057  -0.00012   0.00000  -0.01296  -0.00401   1.89656
   A66        1.94461   0.00010   0.00000   0.00201   0.00097   1.94559
   A67        1.86044   0.00015   0.00000   0.00821   0.00251   1.86295
   A68        1.91283   0.00001   0.00000   0.00380   0.00105   1.91388
   A69        1.92459  -0.00006   0.00000   0.00174   0.00043   1.92502
   A70        1.89976   0.00014   0.00000   0.00067   0.00032   1.90008
   A71        1.91565   0.00006   0.00000   0.01173   0.00362   1.91927
   A72        1.99609   0.00006   0.00000   0.02295   0.00649   2.00258
   A73        1.86992  -0.00002   0.00000  -0.00903  -0.00277   1.86715
   A74        1.89439  -0.00026   0.00000  -0.02495  -0.00736   1.88703
   A75        1.88392   0.00003   0.00000  -0.00375  -0.00103   1.88289
   A76        2.14012  -0.00081   0.00000  -0.00810  -0.00191   2.13821
   A77        2.06673   0.00015   0.00000   0.00448   0.00109   2.06782
   A78        2.07634   0.00066   0.00000   0.00358   0.00080   2.07714
   A79        2.10960  -0.00010   0.00000  -0.00221  -0.00067   2.10893
   A80        2.11730  -0.00003   0.00000  -0.00254  -0.00076   2.11653
   A81        2.05625   0.00013   0.00000   0.00462   0.00138   2.05764
   A82        1.92950   0.00012   0.00000  -0.00167  -0.00075   1.92875
   A83        1.92872  -0.00008   0.00000   0.02237   0.00693   1.93565
   A84        2.03108   0.00000   0.00000  -0.01417  -0.00428   2.02680
   A85        1.90220  -0.00015   0.00000  -0.01684  -0.00512   1.89708
   A86        2.03803   0.00010   0.00000   0.00645   0.00229   2.04032
   A87        1.60349  -0.00007   0.00000   0.00669   0.00182   1.60531
   A88        2.81516   0.00028   0.00000  -0.01004  -0.00226   2.81290
   A89        3.53919  -0.00002   0.00000   0.04353   0.01263   3.55182
    D1       -1.01559   0.00000   0.00000   0.00054   0.00014  -1.01545
    D2        1.09677  -0.00003   0.00000  -0.00533  -0.00164   1.09512
    D3        3.12499   0.00001   0.00000  -0.00247  -0.00075   3.12424
    D4       -3.10263   0.00002   0.00000   0.00197   0.00058  -3.10204
    D5       -0.99027  -0.00001   0.00000  -0.00389  -0.00120  -0.99147
    D6        1.03796   0.00003   0.00000  -0.00104  -0.00031   1.03764
    D7        1.10777   0.00000   0.00000   0.00209   0.00067   1.10844
    D8       -3.06306  -0.00003   0.00000  -0.00378  -0.00111  -3.06417
    D9       -1.03484   0.00001   0.00000  -0.00092  -0.00022  -1.03506
   D10        2.16160  -0.00010   0.00000  -0.05294  -0.01591   2.14569
   D11       -0.97602  -0.00005   0.00000  -0.04817  -0.01446  -0.99048
   D12        0.03503  -0.00009   0.00000  -0.04864  -0.01460   0.02043
   D13       -3.10259  -0.00004   0.00000  -0.04387  -0.01314  -3.11573
   D14       -1.98063  -0.00006   0.00000  -0.04801  -0.01443  -1.99507
   D15        1.16493   0.00000   0.00000  -0.04324  -0.01298   1.15195
   D16       -3.13550   0.00008   0.00000   0.00730   0.00225  -3.13325
   D17        0.01701   0.00006   0.00000   0.01272   0.00383   0.02084
   D18        0.00265   0.00003   0.00000   0.00317   0.00099   0.00365
   D19       -3.12802   0.00001   0.00000   0.00859   0.00257  -3.12546
   D20        3.13766  -0.00010   0.00000  -0.00924  -0.00282   3.13484
   D21        0.00221  -0.00006   0.00000  -0.00731  -0.00221  -0.00001
   D22       -0.00090  -0.00005   0.00000  -0.00557  -0.00170  -0.00260
   D23       -3.13635  -0.00002   0.00000  -0.00365  -0.00109  -3.13744
   D24       -0.00347   0.00000   0.00000   0.00033   0.00006  -0.00342
   D25       -3.13300  -0.00006   0.00000  -0.01794  -0.00543  -3.13843
   D26        3.12795   0.00002   0.00000  -0.00471  -0.00141   3.12654
   D27       -0.00158  -0.00004   0.00000  -0.02298  -0.00689  -0.00848
   D28       -0.00127   0.00006   0.00000   0.00604   0.00181   0.00055
   D29       -3.13979   0.00002   0.00000   0.00132   0.00043  -3.13936
   D30        3.13416   0.00002   0.00000   0.00412   0.00121   3.13537
   D31       -0.00437  -0.00001   0.00000  -0.00060  -0.00017  -0.00454
   D32        0.00286  -0.00003   0.00000  -0.00387  -0.00114   0.00172
   D33        3.13220   0.00003   0.00000   0.01424   0.00436   3.13656
   D34        3.14130   0.00000   0.00000   0.00098   0.00028   3.14158
   D35       -0.01254   0.00007   0.00000   0.01909   0.00578  -0.00676
   D36       -2.52134  -0.00027   0.00000  -0.01788  -0.00544  -2.52679
   D37        1.65443  -0.00011   0.00000  -0.01040  -0.00308   1.65135
   D38       -0.14270   0.00002   0.00000  -0.02482  -0.00727  -0.14997
   D39        0.63478  -0.00035   0.00000  -0.03960  -0.01200   0.62278
   D40       -1.47263  -0.00018   0.00000  -0.03212  -0.00965  -1.48228
   D41        3.01343  -0.00005   0.00000  -0.04654  -0.01383   2.99959
   D42       -1.06037  -0.00001   0.00000  -0.00104  -0.00020  -1.06057
   D43        3.09403  -0.00001   0.00000  -0.00182  -0.00050   3.09353
   D44        1.06745  -0.00005   0.00000  -0.00412  -0.00115   1.06631
   D45        1.06565   0.00002   0.00000   0.00085   0.00027   1.06592
   D46       -1.06313   0.00002   0.00000   0.00006  -0.00004  -1.06317
   D47       -3.08971  -0.00002   0.00000  -0.00223  -0.00068  -3.09039
   D48       -3.13917   0.00002   0.00000   0.00023   0.00004  -3.13913
   D49        1.01523   0.00002   0.00000  -0.00055  -0.00027   1.01497
   D50       -1.01135  -0.00002   0.00000  -0.00284  -0.00091  -1.01225
   D51       -0.02404  -0.00009   0.00000  -0.02133  -0.00650  -0.03054
   D52        3.11656  -0.00013   0.00000  -0.01335  -0.00415   3.11242
   D53        2.10622  -0.00004   0.00000  -0.02074  -0.00621   2.10001
   D54       -1.03636  -0.00009   0.00000  -0.01277  -0.00386  -1.04022
   D55       -2.15360  -0.00005   0.00000  -0.01857  -0.00559  -2.15919
   D56        0.98701  -0.00009   0.00000  -0.01059  -0.00324   0.98377
   D57        3.13959  -0.00010   0.00000   0.01140   0.00330  -3.14030
   D58       -0.01397  -0.00005   0.00000  -0.00074  -0.00024  -0.01420
   D59       -0.00115  -0.00006   0.00000   0.00449   0.00126   0.00011
   D60        3.12848  -0.00001   0.00000  -0.00766  -0.00227   3.12621
   D61       -3.14073   0.00010   0.00000  -0.00583  -0.00164   3.14081
   D62       -0.00325   0.00006   0.00000  -0.00332  -0.00096  -0.00422
   D63        0.00011   0.00007   0.00000   0.00026   0.00016   0.00026
   D64        3.13759   0.00002   0.00000   0.00277   0.00084   3.13842
   D65        0.00178   0.00004   0.00000  -0.00763  -0.00223  -0.00044
   D66        3.12329   0.00014   0.00000   0.01643   0.00508   3.12837
   D67       -3.12869  -0.00001   0.00000   0.00368   0.00107  -3.12762
   D68       -0.00718   0.00009   0.00000   0.02775   0.00837   0.00120
   D69        0.00102  -0.00004   0.00000  -0.00513  -0.00158  -0.00056
   D70        3.13949  -0.00003   0.00000   0.00427   0.00121   3.14070
   D71       -3.13645   0.00000   0.00000  -0.00766  -0.00226  -3.13871
   D72        0.00203   0.00001   0.00000   0.00174   0.00053   0.00255
   D73       -0.00169   0.00000   0.00000   0.00772   0.00230   0.00061
   D74       -3.12172  -0.00011   0.00000  -0.01820  -0.00556  -3.12729
   D75       -3.14008  -0.00001   0.00000  -0.00193  -0.00056  -3.14065
   D76        0.02307  -0.00012   0.00000  -0.02785  -0.00843   0.01464
   D77        0.51630  -0.00005   0.00000   0.00773   0.00216   0.51847
   D78        2.63944  -0.00018   0.00000   0.02348   0.00695   2.64639
   D79       -1.85901  -0.00030   0.00000   0.02461   0.00718  -1.85183
   D80       -2.65021   0.00008   0.00000   0.03773   0.01126  -2.63896
   D81       -0.52708  -0.00005   0.00000   0.05348   0.01605  -0.51103
   D82        1.25766  -0.00017   0.00000   0.05461   0.01627   1.27393
   D83       -2.06486  -0.00003   0.00000   0.00039   0.00005  -2.06481
   D84        2.09471  -0.00003   0.00000  -0.00077  -0.00005   2.09466
   D85        0.01430  -0.00008   0.00000  -0.00664  -0.00211   0.01219
   D86        0.86674   0.00014   0.00000  -0.02046  -0.00620   0.86054
   D87       -1.25687   0.00014   0.00000  -0.02162  -0.00631  -1.26318
   D88        2.94590   0.00009   0.00000  -0.02750  -0.00836   2.93754
   D89        3.10655  -0.00002   0.00000   0.00950   0.00290   3.10945
   D90        1.07420  -0.00009   0.00000   0.00858   0.00270   1.07690
   D91       -1.05239   0.00001   0.00000   0.01384   0.00424  -1.04815
   D92       -1.07000   0.00004   0.00000   0.01283   0.00372  -1.06628
   D93       -3.10235  -0.00003   0.00000   0.01191   0.00352  -3.09883
   D94        1.05424   0.00007   0.00000   0.01717   0.00506   1.05930
   D95        1.01844   0.00003   0.00000   0.00838   0.00248   1.02092
   D96       -1.01391  -0.00004   0.00000   0.00746   0.00228  -1.01163
   D97       -3.14050   0.00006   0.00000   0.01272   0.00382  -3.13668
   D98        1.07815   0.00007   0.00000   0.04265   0.01283   1.09097
   D99       -0.96332  -0.00002   0.00000   0.04649   0.01393  -0.94939
   D100      -3.08332  -0.00014   0.00000   0.02653   0.00795  -3.07537
   D101      -3.07728   0.00005   0.00000   0.04323   0.01303  -3.06426
   D102       1.16444  -0.00003   0.00000   0.04708   0.01413   1.17856
   D103      -0.95557  -0.00015   0.00000   0.02711   0.00815  -0.94741
   D104      -1.03447   0.00020   0.00000   0.05652   0.01696  -1.01751
   D105      -3.07594   0.00011   0.00000   0.06036   0.01806  -3.05787
   D106       1.08725   0.00000   0.00000   0.04040   0.01209   1.09933
   D107       2.22759   0.00017   0.00000   0.43307   0.12992   2.35752
   D108      -0.91606   0.00024   0.00000   0.41568   0.12473  -0.79132
   D109      -1.93092   0.00019   0.00000   0.43096   0.12923  -1.80170
   D110       1.20861   0.00026   0.00000   0.41356   0.12404   1.33265
   D111       0.09023   0.00004   0.00000   0.40533   0.12163   0.21186
   D112      -3.05342   0.00011   0.00000   0.38794   0.11644  -2.93698
   D113      -0.73378  -0.00008   0.00000   0.04152   0.01259  -0.72119
   D114       1.44969   0.00028   0.00000   0.02291   0.00717   1.45686
   D115      -2.79220   0.00008   0.00000   0.01898   0.00587  -2.78634
   D116       2.52309  -0.00020   0.00000   0.06259   0.01873   2.54182
   D117      -1.57663   0.00016   0.00000   0.04399   0.01332  -1.56331
   D118       0.46467  -0.00004   0.00000   0.04005   0.01201   0.47668
   D119      -3.12225  -0.00010   0.00000   0.02829   0.00848  -3.11377
   D120       0.02887  -0.00001   0.00000   0.04416   0.01324   0.04211
   D121       0.01736  -0.00003   0.00000   0.01153   0.00347   0.02083
   D122      -3.11470   0.00005   0.00000   0.02740   0.00823  -3.10647
         Item               Value     Threshold  Converged?
 Maximum Force            0.000823     0.000450     NO 
 RMS     Force            0.000158     0.000300     YES
 Maximum Displacement     0.388033     0.001800     NO 
 RMS     Displacement     0.062635     0.001200     NO 
 Predicted change in Energy=-1.909312D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.098114    2.596736    0.449510
      3          6           0       -2.735355    2.238285   -0.073628
      4          6           0       -2.174342    1.031516   -0.458309
      5          7           0       -1.714670    3.182306   -0.264811
      6          6           0       -0.598884    2.559545   -0.738358
      7          7           0       -0.841559    1.238144   -0.869024
      8          6           0        4.112022    2.286953    2.563083
      9          6           0        4.907205    1.595603    1.435498
     10          6           0        4.024915    0.978492    0.383406
     11          6           0        2.648527    0.889429    0.256550
     12          7           0        4.529451    0.326242   -0.754124
     13          6           0        3.495969   -0.127363   -1.518621
     14          7           0        2.326136    0.198444   -0.931359
     15          1           0       -3.565498    2.690414    2.584858
     16          1           0       -5.084052    3.503855    2.168296
     17          1           0       -3.547843    4.276992    1.781213
     18          1           0       -4.686473    1.675918    0.526170
     19          1           0       -4.617360    3.234874   -0.279479
     20          1           0       -2.637921    0.058619   -0.474265
     21          1           0       -1.795840    4.175210   -0.072886
     22          1           0        0.326577    3.064725   -0.965658
     23          1           0        3.491060    3.103426    2.173791
     24          1           0        3.468519    1.575554    3.095755
     25          1           0        4.803660    2.717216    3.293895
     26          1           0        5.553244    0.817893    1.868314
     27          1           0        5.577355    2.327335    0.960857
     28          1           0        1.893082    1.256247    0.931622
     29          1           0        5.513958    0.213608   -0.973496
     30          1           0        3.617239   -0.662149   -2.447258
     31          8           0        0.401112   -0.310486   -3.596280
     32          1           0        0.113998   -1.142721   -4.020347
     33          1           0        0.482343    0.413657   -4.246397
     34          6           0       -2.877931   -3.551922    2.497945
     35          1           0       -2.123959   -3.850717    3.237181
     36          1           0       -3.118859   -2.494231    2.666923
     37          1           0       -3.784547   -4.134311    2.692822
     38          6           0       -2.382389   -3.793700    1.057907
     39          1           0       -3.167580   -3.517294    0.341061
     40          1           0       -2.197058   -4.869606    0.925449
     41          6           0       -1.087872   -2.981252    0.756308
     42          1           0       -0.287331   -3.324664    1.429002
     43          1           0       -1.253520   -1.920202    0.971770
     44          6           0       -0.585230   -3.094001   -0.671942
     45          8           0       -0.194864   -2.067947   -1.353966
     46          7           0       -0.538999   -4.310241   -1.240596
     47          1           0       -0.186628   -4.429948   -2.184882
     48          1           0       -0.864874   -5.134298   -0.747877
     49         30           0        0.430404   -0.197415   -1.533852
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551098   0.000000
     3  C    2.553131   1.503087   0.000000
     4  C    3.737640   2.641013   1.385282   0.000000
     5  N    3.147078   2.556159   1.403398   2.207858   0.000000
     6  C    4.374637   3.695540   2.260438   2.212547   1.362739
     7  N    4.682578   3.766889   2.284601   1.409856   2.215212
     8  C    8.270345   8.483483   7.337656   7.086840   6.538271
     9  C    9.139631   9.114286   7.816600   7.352074   7.018398
    10  C    8.538747   8.282914   6.891822   6.256363   6.182218
    11  C    7.303995   6.961989   5.560092   4.877630   4.956470
    12  N    9.453496   9.002152   7.542970   6.747277   6.883718
    13  C    8.951022   8.304477   6.820095   5.883849   6.298945
    14  N    7.621582   6.994968   5.524070   4.601313   5.067132
    15  H    1.095955   2.202764   2.821544   3.734719   3.433385
    16  H    1.094994   2.179258   3.484863   4.634428   4.168469
    17  H    1.098197   2.213478   2.873482   4.175533   2.957207
    18  H    2.178620   1.095423   2.117281   2.774033   3.424394
    19  H    2.180225   1.099209   2.139510   3.294709   2.903203
    20  H    4.228879   3.070434   2.218321   1.077817   3.263999
    21  H    3.082219   2.839884   2.152758   3.189769   1.014535
    22  H    5.207822   4.669004   3.294564   3.262811   2.161412
    23  H    7.563812   7.799067   6.675898   6.581606   5.749142
    24  H    7.830603   8.080801   6.998018   6.690980   6.382829
    25  H    9.005543   9.345942   8.270813   8.100193   7.441057
    26  H    9.932525   9.915946   8.630732   8.073065   7.934938
    27  H    9.727834   9.692716   8.377305   7.986362   7.443579
    28  H    6.362003   6.158228   4.837082   4.304224   4.261107
    29  H   10.446043  10.004807   8.541677   7.748829   7.846558
    30  H    9.643956   8.862182   7.375777   6.353489   6.926194
    31  O    7.901249   6.712927   5.361225   4.275605   5.270182
    32  H    8.452474   7.190622   5.926770   4.759404   6.012815
    33  H    8.119146   6.913606   5.576275   4.667904   5.324032
    34  C    6.993311   6.594766   6.337178   5.499308   7.371284
    35  H    7.548946   7.296442   6.957817   6.123347   7.867330
    36  H    5.937751   5.638600   5.482190   4.805214   6.541398
    37  H    7.497309   7.101956   7.025955   6.261642   8.158730
    38  C    7.337849   6.644662   6.147341   5.062104   7.131626
    39  H    7.042074   6.185387   5.786663   4.724107   6.882054
    40  H    8.435694   7.719249   7.197919   6.061232   8.153693
    41  C    7.038802   6.345836   5.535933   4.331052   6.278933
    42  H    7.641736   7.109462   6.260761   5.108724   6.873643
    43  H    5.995966   5.363507   4.536707   3.406711   5.270425
    44  C    7.701829   6.781040   5.780510   4.426150   6.390104
    45  O    7.346796   6.344065   5.161104   3.785129   5.573260
    46  N    8.936398   7.951735   7.004926   5.640983   7.646740
    47  H    9.538897   8.462507   7.444376   6.062973   7.998000
    48  H    9.387378   8.465014   7.635987   6.309978   8.373853
    49  Zn   6.615706   5.678774   4.252872   3.074372   4.199324
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349838   0.000000
     8  C    5.759032   6.116970   0.000000
     9  C    5.997654   6.203780   1.543284   0.000000
    10  C    5.013741   5.031756   2.543746   1.505377   0.000000
    11  C    3.784813   3.683642   3.068384   2.643903   1.385087
    12  N    5.593542   5.449084   3.875886   2.558988   1.404977
    13  C    4.959446   4.593553   4.782127   3.699597   2.262831
    14  N    3.764012   3.334539   4.445490   3.770409   2.285374
    15  H    4.456645   4.632303   7.688145   8.620112   8.086497
    16  H    5.427438   5.688366   9.284637  10.198217   9.619592
    17  H    4.241959   4.856163   7.952680   8.876779   8.377388
    18  H    4.369006   4.113585   9.051845   9.637011   8.740427
    19  H    4.100583   4.311747   9.229346   9.815584   8.956538
    20  H    3.237599   2.184956   7.729986   7.933375   6.780498
    21  H    2.118002   3.189176   6.739190   7.338965   6.656455
    22  H    1.078588   2.170317   5.233214   5.376432   4.455339
    23  H    5.050155   5.613340   1.097165   2.196377   2.829456
    24  H    5.675599   5.866011   1.097235   2.196969   2.832472
    25  H    6.743249   7.168406   1.094338   2.173103   3.478584
    26  H    6.904837   6.968725   2.172086   1.099786   2.136945
    27  H    6.409928   6.762932   2.171625   1.099917   2.136094
    28  H    3.270675   3.274281   2.940700   3.074734   2.218648
    29  H    6.551759   6.438415   4.332617   2.842764   2.154874
    30  H    5.574526   5.097334   5.834854   4.673034   3.297054
    31  O    4.171905   3.373487   7.645606   7.018322   5.534556
    32  H    4.998643   4.063551   8.431395   7.761411   6.260021
    33  H    4.252085   3.720099   7.940581   7.297968   5.856956
    34  C    7.281329   6.199035   9.108027   9.393304   8.523216
    35  H    7.695597   6.663481   8.775697   9.074454   8.323097
    36  H    6.594457   5.623135   8.669265   9.091801   8.264851
    37  H    8.168791   7.085987  10.178667  10.486149   9.615709
    38  C    6.838945   5.604166   9.023151   9.073330   8.017625
    39  H    6.685156   5.430366   9.571795   9.619857   8.482091
    40  H    7.779119   6.508619   9.680014   9.619232   8.556109
    41  C    5.759649   4.528320   7.619535   7.572968   6.477594
    42  H    6.278410   5.138805   7.220159   7.154877   6.181091
    43  H    4.839547   3.678775   7.001533   7.108478   6.050659
    44  C    5.653952   4.344195   7.841188   7.523333   6.241186
    45  O    4.685711   3.403472   7.270330   6.872686   5.486874
    46  N    6.888381   5.569039   8.923169   8.467680   7.171987
    47  H    7.149503   5.855569   9.281073   8.681103   7.320138
    48  H    7.698445   6.373637   9.529266   9.131023   7.909238
    49  Zn   3.048454   2.029955   6.042456   5.663365   4.240183
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208283   0.000000
    13  C    2.214329   1.363194   0.000000
    14  N    1.411568   2.214123   1.348902   0.000000
    15  H    6.875949   9.070077   8.639602   7.299660   0.000000
    16  H    8.383482  10.538368  10.019773   8.685878   1.772348
    17  H    7.224624   9.342325   8.938821   7.648282   1.778591
    18  H    7.381971   9.401810   8.624694   7.313276   2.554209
    19  H    7.653859   9.609868   8.869397   7.606378   3.099561
    20  H    5.401007   7.177825   6.224940   4.987018   4.140649
    21  H    5.536902   7.435586   6.971766   5.791574   3.521351
    22  H    3.408395   5.020775   4.532134   3.494993   5.281526
    23  H    3.047533   4.166976   4.906315   4.408846   7.080577
    24  H    3.033849   4.184247   4.918653   4.406713   7.140120
    25  H    4.148598   4.709395   5.741253   5.507732   8.399182
    26  H    3.322691   2.857806   4.073968   4.316956   9.336553
    27  H    3.337912   2.836131   4.062699   4.322394   9.293060
    28  H    1.077485   3.264519   3.238411   2.185675   5.880997
    29  H    3.190680   1.014921   2.117948   3.188137  10.061460
    30  H    3.264410   2.162349   1.078457   2.169221   9.389014
    31  O    4.618980   5.052371   3.732069   3.326640   7.933843
    32  H    5.370785   5.685270   4.327507   4.029160   8.477048
    33  H    5.019487   5.346279   4.100659   3.799390   8.260429
    34  C    7.435805   8.971367   8.275688   7.273767   6.280690
    35  H    7.357294   8.811661   8.250128   7.319547   6.729781
    36  H    7.107869   8.840547   8.177823   7.060177   5.204495
    37  H    8.518089  10.044926   9.316534   8.321532   6.829093
    38  C    6.919825   8.248085   7.391590   6.485722   6.765726
    39  H    7.297496   8.672744   7.704086   6.753271   6.612760
    40  H    7.556031   8.663932   7.802109   7.042169   7.860036
    41  C    5.403019   6.691431   5.859316   4.961264   6.453682
    42  H    5.268063   6.426239   5.764076   4.981346   6.947197
    43  H    4.861228   6.439563   5.654552   4.574330   5.404172
    44  C    5.214116   6.153437   5.116053   4.402675   7.276551
    45  O    4.407347   5.330207   4.173156   3.416221   7.036868
    46  N    6.279995   6.886423   5.818482   5.350969   8.532466
    47  H    6.503420   6.849074   5.702426   5.413623   9.212314
    48  H    7.045435   7.675694   6.684340   6.217262   8.923374
    49  Zn   3.050712   4.205280   3.066403   2.028177   6.424217
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762813   0.000000
    18  H    2.489177   3.104383   0.000000
    19  H    2.506343   2.544862   1.756187   0.000000
    20  H    4.983606   4.869272   2.795191   3.747628   0.000000
    21  H    4.035586   2.552950   3.867957   2.981256   4.220963
    22  H    6.268126   4.901635   5.411563   4.994227   4.250458
    23  H    8.584458   7.146855   8.463125   8.472443   7.338083
    24  H    8.816178   7.632504   8.550832   8.917790   7.234276
    25  H    9.982616   8.629526   9.940183  10.089231   8.754673
    26  H   10.975265   9.736670  10.362884  10.672206   8.553324
    27  H   10.793873   9.367144  10.293662  10.309911   8.642767
    28  H    7.433808   6.280953   6.605382   6.911410   4.892936
    29  H   11.533187  10.306103  10.413268  10.594966   8.168622
    30  H   10.694456   9.675406   9.124663   9.364543   6.598427
    31  O    8.824203   8.096705   6.842801   6.982536   4.372522
    32  H    9.322537   8.743024   7.187494   7.452730   4.646609
    33  H    9.037829   8.215828   7.147542   7.050012   4.908266
    34  C    7.399975   7.890145   5.872736   7.536598   4.682696
    35  H    7.999650   8.378958   6.667815   8.293947   5.414970
    36  H    6.331481   6.842366   4.942710   6.614336   4.076200
    37  H    7.765657   8.463869   6.266308   7.989559   5.378276
    38  C    7.860423   8.186422   5.958881   7.495635   4.153698
    39  H    7.503877   7.935334   5.413940   6.933880   3.705731
    40  H    8.943950   9.285322   7.014306   8.543554   5.142077
    41  C    7.747242   7.732010   5.890001   7.222905   3.627365
    42  H    8.377575   8.278899   6.721114   8.043358   4.538095
    43  H    6.747225   6.657652   4.991574   6.281389   2.814839
    44  C    8.475733   8.314240   6.403733   7.514437   3.767178
    45  O    8.207038   7.831351   6.142149   6.988054   3.356291
    46  N    9.661167   9.587755   7.493804   8.630500   4.907105
    47  H   10.289808  10.140930   8.054812   9.056016   5.392799
    48  H   10.046055  10.107769   7.912449   9.183876   5.494083
    49  Zn   7.603586   6.843714   5.825418   6.231691   3.256209
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556340   0.000000
    23  H    5.843594   4.457756   0.000000
    24  H    6.671729   5.346448   1.784634   0.000000
    25  H    7.550786   6.189413   1.768251   1.767839   0.000000
    26  H    8.309565   6.355918   3.093474   2.535102   2.490298
    27  H    7.671197   5.641442   2.534985   3.093567   2.488709
    28  H    4.810149   3.053556   2.740181   2.695818   4.023212
    29  H    8.362926   5.919278   4.727428   4.753685   4.998319
    30  H    7.638004   5.187792   5.962346   5.979501   6.766723
    31  O    6.112477   4.279928   7.382161   7.599307   8.719170
    32  H    6.892773   5.203741   8.234177   8.323506   9.507376
    33  H    6.062804   4.220862   7.583274   8.010896   8.990894
    34  C    8.215149   8.126835   9.217526   8.180820   9.946984
    35  H    8.687906   8.455314   9.001075   7.793602   9.546354
    36  H    7.330647   7.481221   8.675712   7.755037   9.503609
    37  H    8.980660   9.061564  10.275636   9.239690  11.002819
    38  C    8.070084   7.646653   9.127592   8.198465   9.951430
    39  H    7.824809   7.565687   9.567148   8.807000  10.541775
    40  H    9.108586   8.538069   9.873312   8.851501  10.591480
    41  C    7.239042   6.443576   7.745914   6.855523   8.580328
    42  H    7.796113   6.850955   7.493417   6.395046   8.117902
    43  H    6.208017   5.576723   7.013753   6.247341   7.974167
    44  C    7.393638   6.232782   7.944964   7.241075   8.862181
    45  O    6.571248   5.173685   7.264586   6.818760   8.335805
    46  N    8.657141   7.430676   9.102850   8.337070   9.924252
    47  H    9.005489   7.610520   9.448553   8.792684  10.295724
    48  H    9.380259   8.288001   9.765777   8.864193  10.493544
    49  Zn   5.119613   3.312882   5.831791   5.814364   7.136357
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761385   0.000000
    28  H    3.803463   3.836920   0.000000
    29  H    2.905613   2.865935   4.222240   0.000000
    30  H    4.956087   4.939061   4.250857   2.556652   0.000000
    31  O    7.594701   7.383705   5.018219   5.770171   3.433277
    32  H    8.252620   8.167127   5.782922   6.346850   3.870176
    33  H    7.954064   7.532384   5.432496   6.005752   3.771185
    34  C    9.517165  10.412501   6.952297   9.831273   8.659853
    35  H    9.088958  10.132138   6.894440   9.622178   8.685687
    36  H    9.317366  10.088722   6.495915   9.752465   8.653692
    37  H   10.601814  11.506424   8.024675  10.899931   9.657265
    38  C    9.214000  10.041614   6.617972   9.085010   7.621569
    39  H    9.857947  10.536495   6.981816   9.540272   7.871489
    40  H    9.659389  10.594277   7.365823   9.428935   7.929936
    41  C    7.731395   8.523391   5.183938   7.535484   6.146474
    42  H    7.173987   8.158358   5.097679   7.207380   6.112286
    43  H    7.391413   8.043789   4.471302   7.357715   6.082494
    44  C    7.709519   8.368655   5.257196   6.944877   5.169758
    45  O    7.193879   7.615473   4.542433   6.159619   4.207574
    46  N    8.548596   9.290511   6.451305   7.561405   5.660293
    47  H    8.770083   9.422317   6.809596   7.451628   5.360462
    48  H    9.135933  10.004902   7.160035   8.327095   6.555711
    49  Zn   6.232903   6.252123   3.214206   5.130835   3.347567
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977181   0.000000
    33  H    0.976541   1.615267   0.000000
    34  C    7.641899   7.565978   8.514893   0.000000
    35  H    8.099717   8.063089   8.998979   1.097371   0.000000
    36  H    7.509105   7.549671   8.319763   1.097866   1.776253
    37  H    8.467242   8.319550   9.329690   1.095037   1.770397
    38  C    6.445317   6.248864   7.351474   1.541988   2.195284
    39  H    6.206596   5.952246   7.058263   2.176521   3.096422
    40  H    6.926911   6.609958   7.863844   2.161625   2.527367
    41  C    5.319313   5.257483   6.246442   2.561889   2.825628
    42  H    5.900228   5.883651   6.839415   2.811671   2.630483
    43  H    5.118211   5.234101   5.974059   2.762324   3.101071
    44  C    4.156030   3.938049   5.120557   3.938827   4.268671
    45  O    2.910641   2.839195   3.870804   4.923236   5.289452
    46  N    4.736148   4.264576   5.691501   4.474633   4.772185
    47  H    4.394024   3.776926   5.306399   5.472012   5.786841
    48  H    5.743282   5.253564   6.695852   4.134208   4.371906
    49  Zn   2.065733   2.678876   2.781008   6.201064   6.529482
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.770218   0.000000
    38  C    2.195436   2.180599   0.000000
    39  H    2.541390   2.508414   1.098542   0.000000
    40  H    3.086236   2.486843   1.099758   1.764135   0.000000
    41  C    2.830644   3.514497   1.557821   2.187454   2.196539
    42  H    3.199940   3.805692   2.178755   3.084892   2.507482
    43  H    2.585061   3.777618   2.189008   2.571405   3.096997
    44  C    4.234031   4.758100   2.590702   2.806044   2.881392
    45  O    4.989891   5.790698   3.685189   3.716284   4.129625
    46  N    5.022178   5.102579   2.991324   3.168572   2.784564
    47  H    5.990408   6.068313   3.967601   4.012406   3.729516
    48  H    4.869421   4.621999   2.713100   3.017109   2.155179
    49  Zn   5.959794   7.150506   5.249979   5.242364   5.897549
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.100598   0.000000
    43  H    1.095303   1.764964   0.000000
    44  C    1.518309   2.134460   2.127488   0.000000
    45  O    2.466748   3.054963   2.559615   1.292412   0.000000
    46  N    2.460712   2.856826   3.334275   1.343408   2.271379
    47  H    3.400230   3.780470   4.171515   2.057334   2.503904
    48  H    2.635889   2.889141   3.665876   2.060771   3.196680
    49  Zn   3.911489   4.367303   3.475879   3.188199   1.980457
                   46         47         48         49
    46  N    0.000000
    47  H    1.014973   0.000000
    48  H    1.013921   1.738134   0.000000
    49  Zn   4.235691   4.326534   5.164137   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.386886   -4.505689    1.013984
      2          6           0        3.498602   -3.570796   -0.218656
      3          6           0        2.232440   -2.816070   -0.512752
      4          6           0        1.960094   -1.462082   -0.620237
      5          7           0        0.999666   -3.446374   -0.741902
      6          6           0        0.040875   -2.505527   -0.971215
      7          7           0        0.591693   -1.275053   -0.903416
      8          6           0       -4.209713   -1.800250    2.849981
      9          6           0       -4.888388   -0.741785    1.955119
     10          6           0       -3.958624   -0.152956    0.927998
     11          6           0       -2.615396   -0.358918    0.660074
     12          7           0       -4.366721    0.803524   -0.016759
     13          6           0       -3.310594    1.146453   -0.807513
     14          7           0       -2.218284    0.454760   -0.422864
     15          1           0        3.113064   -3.948285    1.917001
     16          1           0        4.350663   -4.992408    1.196327
     17          1           0        2.647744   -5.303917    0.863851
     18          1           0        4.299629   -2.841597   -0.055635
     19          1           0        3.791234   -4.158698   -1.100131
     20          1           0        2.646740   -0.636813   -0.524652
     21          1           0        0.847167   -4.449329   -0.731503
     22          1           0       -0.994310   -2.731938   -1.172416
     23          1           0       -3.838475   -2.646875    2.259068
     24          1           0       -3.374455   -1.371108    3.417525
     25          1           0       -4.932087   -2.192749    3.572268
     26          1           0       -5.290310    0.065235    2.584964
     27          1           0       -5.750271   -1.195372    1.444008
     28          1           0       -1.927448   -1.011679    1.171548
     29          1           0       -5.306185    1.178680   -0.098797
     30          1           0       -3.362288    1.862919   -1.611923
     31          8           0       -0.422392    1.011234   -3.167248
     32          1           0        0.029920    1.821082   -3.474564
     33          1           0       -0.725709    0.463676   -3.916789
     34          6           0        3.980376    2.182797    2.968035
     35          1           0        3.377990    2.498678    3.829181
     36          1           0        3.964689    1.085826    2.926570
     37          1           0        5.014056    2.493429    3.152746
     38          6           0        3.458252    2.803613    1.656661
     39          1           0        4.097926    2.497644    0.817617
     40          1           0        3.534769    3.898215    1.730539
     41          6           0        1.985351    2.382803    1.373310
     42          1           0        1.344201    2.764711    2.182253
     43          1           0        1.899392    1.290946    1.385461
     44          6           0        1.425415    2.879854    0.052449
     45          8           0        0.746640    2.121139   -0.743757
     46          7           0        1.639836    4.160282   -0.292911
     47          1           0        1.261384    4.536597   -1.156237
     48          1           0        2.193001    4.777369    0.291254
     49         30           0       -0.331427    0.513938   -1.164331
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2004795      0.1580240      0.1204656
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1916.0627304329 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12342 LenP2D=   47357.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999987    0.003404   -0.001764    0.003308 Ang=   0.58 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09137581     A.U. after   10 cycles
            NFock= 10  Conv=0.91D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12342 LenP2D=   47357.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000020766   -0.000086793    0.000195446
      3        6          -0.000094815    0.000084575   -0.000446462
      4        6           0.000024714    0.000264127    0.000073030
      5        7           0.000104310   -0.000142429    0.000127010
      6        6           0.000471423    0.000023538    0.000132163
      7        7          -0.000747113   -0.000521217   -0.000253585
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000077854    0.000215318   -0.000146506
     10        6           0.000186812   -0.000269243   -0.000088677
     11        6           0.000009721   -0.000196602   -0.000037112
     12        7          -0.000003388    0.000229800    0.000002324
     13        6          -0.000124456   -0.000165934    0.000123974
     14        7          -0.000169785    0.000172637   -0.000128700
     15        1           0.000057818   -0.000045845    0.000045636
     16        1           0.000098340   -0.000046672   -0.000006602
     17        1           0.000073970   -0.000054238   -0.000040114
     18        1          -0.000064143    0.000032766   -0.000043582
     19        1           0.000027679    0.000075268    0.000077139
     20        1          -0.000022968    0.000033967   -0.000068942
     21        1          -0.000059225   -0.000016919   -0.000032254
     22        1          -0.000022745   -0.000013564   -0.000054004
     23        1           0.000023991   -0.000023735    0.000056083
     24        1           0.000091290    0.000146465   -0.000060760
     25        1          -0.000027888    0.000039532    0.000040499
     26        1          -0.000106642    0.000061817   -0.000025524
     27        1           0.000001293   -0.000136424    0.000071454
     28        1           0.000032599   -0.000073126   -0.000080529
     29        1           0.000013321    0.000010734    0.000032813
     30        1           0.000000526    0.000020519    0.000091535
     31        8          -0.000731952   -0.000177546   -0.000237215
     32        1           0.000147638    0.000125757   -0.000141024
     33        1           0.000275064   -0.000052830    0.000035716
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000076219   -0.000071324    0.000000464
     36        1          -0.000006920   -0.000022554   -0.000062853
     37        1          -0.000039831   -0.000071382    0.000077907
     38        6           0.000378055    0.000438365   -0.000176932
     39        1          -0.000058228    0.000179831    0.000024106
     40        1           0.000184389   -0.000154087    0.000367849
     41        6          -0.000922449   -0.000476343   -0.000471474
     42        1           0.000227936    0.000318345   -0.000146573
     43        1          -0.000166579    0.000136322    0.000081883
     44        6           0.000316871   -0.000926847   -0.000308213
     45        8           0.000337773    0.000145915    0.000721458
     46        7          -0.000254924   -0.000031792   -0.000114628
     47        1          -0.000026543    0.000098206   -0.000108211
     48        1           0.000059128    0.000101492   -0.000039949
     49       30           0.000750804    0.000637418    0.000808084
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000926847 RMS     0.000239975

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001096349 RMS     0.000175323
 Search for a local minimum.
 Step number  46 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   45   46
 DE= -1.66D-04 DEPred=-1.91D-04 R= 8.71D-01
 TightC=F SS=  1.41D+00  RLast= 3.16D-01 DXNew= 8.9191D-01 9.4711D-01
 Trust test= 8.71D-01 RLast= 3.16D-01 DXMaxT set to 8.92D-01
 ITU=  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1
 ITU=  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---   -0.35486   0.00000   0.00064   0.00116   0.00189
     Eigenvalues ---    0.00232   0.00238   0.00242   0.00359   0.00480
     Eigenvalues ---    0.00629   0.00862   0.00953   0.01283   0.01538
     Eigenvalues ---    0.01695   0.01904   0.01936   0.01974   0.02076
     Eigenvalues ---    0.02099   0.02265   0.02303   0.02393   0.02506
     Eigenvalues ---    0.03181   0.03385   0.03650   0.03696   0.03727
     Eigenvalues ---    0.03845   0.03997   0.04196   0.04456   0.04704
     Eigenvalues ---    0.04860   0.04927   0.05237   0.05289   0.05341
     Eigenvalues ---    0.05351   0.05385   0.05448   0.05497   0.05558
     Eigenvalues ---    0.05600   0.06282   0.06438   0.08134   0.09545
     Eigenvalues ---    0.09593   0.09605   0.11108   0.11349   0.11956
     Eigenvalues ---    0.12051   0.12714   0.13052   0.13220   0.13581
     Eigenvalues ---    0.14394   0.15300   0.15729   0.15898   0.15978
     Eigenvalues ---    0.15992   0.15997   0.15999   0.16005   0.16011
     Eigenvalues ---    0.16015   0.16025   0.16037   0.16058   0.16096
     Eigenvalues ---    0.16104   0.16119   0.16186   0.16272   0.16459
     Eigenvalues ---    0.16771   0.20709   0.21481   0.22071   0.22541
     Eigenvalues ---    0.23268   0.23673   0.24152   0.24776   0.25119
     Eigenvalues ---    0.25738   0.26449   0.27451   0.27737   0.28267
     Eigenvalues ---    0.28571   0.31053   0.32266   0.32416   0.33045
     Eigenvalues ---    0.33487   0.33798   0.33875   0.33928   0.33939
     Eigenvalues ---    0.33973   0.33983   0.34022   0.34029   0.34117
     Eigenvalues ---    0.34168   0.34178   0.34206   0.34232   0.34288
     Eigenvalues ---    0.35598   0.36155   0.36285   0.36356   0.36482
     Eigenvalues ---    0.39534   0.40058   0.42657   0.43038   0.44136
     Eigenvalues ---    0.44956   0.45087   0.45147   0.45266   0.45908
     Eigenvalues ---    0.50276   0.50837   0.51454   0.51727   0.53236
     Eigenvalues ---    0.53613   0.56317   0.700871000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-3.54872543D-01 EMin=-3.54862007D-01
 I=     1 Eig=   -3.55D-01 Dot1=  1.16D-03
 I=     1 Stepn=  6.00D-01 RXN=   6.00D-01 EDone=F
 Mixed    1 eigenvectors in step.  Raw Step.Grad=  1.16D-03.
 RFO eigenvector is Hessian eigenvector with negative curvature.
 Taking step of  6.00D-01 in eigenvector direction(s).  Step.Grad=  3.22D-05.
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.22281495 RMS(Int)=  0.00816859
 Iteration  2 RMS(Cart)=  0.02724845 RMS(Int)=  0.00080957
 Iteration  3 RMS(Cart)=  0.00034195 RMS(Int)=  0.00080667
 New curvilinear step failed, DQL= 3.70D-06 SP=-6.87D-02.
 ITry= 1 IFail=1 DXMaxC= 1.37D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11746873 RMS(Int)=  0.00221045
 Iteration  2 RMS(Cart)=  0.00682144 RMS(Int)=  0.00020320
 New curvilinear step failed, DQL= 5.28D-05 SP=-3.79D-02.
 ITry= 2 IFail=1 DXMaxC= 7.06D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.05917400 RMS(Int)=  0.00055806
 Iteration  2 RMS(Cart)=  0.00172858 RMS(Int)=  0.00005100
 New curvilinear step failed, DQL= 3.38D-06 SP=-1.56D-01.
 ITry= 3 IFail=1 DXMaxC= 3.58D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02960637 RMS(Int)=  0.00013958
 Iteration  2 RMS(Cart)=  0.00043411 RMS(Int)=  0.00001278
 New curvilinear step failed, DQL= 2.13D-07 SP=-1.83D-01.
 ITry= 4 IFail=1 DXMaxC= 1.80D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01480318 RMS(Int)=  0.00003489
 Iteration  2 RMS(Cart)=  0.00010859 RMS(Int)=  0.00000320
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000320
 ITry= 5 IFail=0 DXMaxC= 9.03D-02 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618   0.00026   0.00000   0.00000   0.00000  -7.67618
    Y1        6.25071  -0.00011   0.00000   0.00000   0.00000   6.25071
    Z1        3.45364  -0.00003   0.00000   0.00000   0.00000   3.45364
    X8        7.77060   0.00003   0.00000   0.00000   0.00000   7.77060
    Y8        4.32171   0.00002   0.00000   0.00000   0.00000   4.32171
    Z8        4.84352  -0.00001   0.00000   0.00000   0.00000   4.84352
   X34       -5.43850  -0.00006   0.00000   0.00000   0.00000  -5.43850
   Y34       -6.71216  -0.00010   0.00000   0.00000   0.00000  -6.71216
   Z34        4.72043  -0.00009   0.00000   0.00000   0.00000   4.72043
    R1        2.93115   0.00001   0.00000  -0.01455  -0.00091   2.93024
    R2        2.07106   0.00008   0.00000   0.02166   0.00135   2.07241
    R3        2.06924  -0.00010   0.00000  -0.03251  -0.00203   2.06721
    R4        2.07529  -0.00001   0.00000  -0.00709  -0.00044   2.07485
    R5        2.84042   0.00016   0.00000   0.05617   0.00351   2.84393
    R6        2.07005   0.00000   0.00000   0.00186   0.00012   2.07017
    R7        2.07720  -0.00002   0.00000  -0.00078  -0.00005   2.07716
    R8        2.61780   0.00001   0.00000  -0.02815  -0.00176   2.61604
    R9        2.65204  -0.00001   0.00000  -0.03212  -0.00201   2.65003
   R10        2.66424   0.00002   0.00000   0.02882   0.00180   2.66604
   R11        2.03678  -0.00002   0.00000  -0.02098  -0.00131   2.03547
   R12        2.57520  -0.00001   0.00000  -0.00341  -0.00021   2.57499
   R13        1.91719  -0.00002   0.00000  -0.02370  -0.00148   1.91571
   R14        2.55082   0.00001   0.00000  -0.04610  -0.00288   2.54794
   R15        2.03824  -0.00001   0.00000  -0.00229  -0.00014   2.03809
   R16        3.83606  -0.00003   0.00000   0.01502   0.00094   3.83700
   R17        2.91638   0.00007   0.00000  -0.01108  -0.00069   2.91569
   R18        2.07334  -0.00005   0.00000  -0.05128  -0.00320   2.07014
   R19        2.07347  -0.00018   0.00000  -0.06897  -0.00431   2.06917
   R20        2.06800   0.00002   0.00000  -0.02799  -0.00175   2.06625
   R21        2.84475   0.00010   0.00000   0.03513   0.00220   2.84695
   R22        2.07829  -0.00012   0.00000  -0.07385  -0.00462   2.07368
   R23        2.07854  -0.00012   0.00000  -0.06981  -0.00436   2.07418
   R24        2.61744   0.00015   0.00000   0.08924   0.00558   2.62301
   R25        2.65502  -0.00021   0.00000  -0.09612  -0.00601   2.64901
   R26        2.66748  -0.00010   0.00000  -0.04384  -0.00274   2.66474
   R27        2.03615  -0.00010   0.00000  -0.05807  -0.00363   2.03252
   R28        2.57606   0.00003   0.00000   0.01309   0.00082   2.57688
   R29        1.91792   0.00000   0.00000  -0.01091  -0.00068   1.91724
   R30        2.54906  -0.00007   0.00000  -0.04480  -0.00280   2.54626
   R31        2.03799  -0.00009   0.00000  -0.05421  -0.00339   2.03460
   R32        3.83270  -0.00007   0.00000  -0.02187  -0.00136   3.83134
   R33        1.84660  -0.00009   0.00000  -0.03970  -0.00248   1.84412
   R34        1.84540  -0.00004   0.00000  -0.05027  -0.00314   1.84225
   R35        3.90367   0.00035   0.00000   0.05602   0.00350   3.90717
   R36        2.07373  -0.00003   0.00000  -0.02710  -0.00169   2.07204
   R37        2.07467  -0.00003   0.00000  -0.01960  -0.00122   2.07344
   R38        2.06932   0.00008   0.00000  -0.02078  -0.00130   2.06802
   R39        2.91394   0.00011   0.00000   0.04146   0.00259   2.91653
   R40        2.07594   0.00007   0.00000  -0.00348  -0.00022   2.07573
   R41        2.07824   0.00014   0.00000  -0.04064  -0.00254   2.07570
   R42        2.94385  -0.00051   0.00000  -0.05081  -0.00317   2.94068
   R43        2.07983  -0.00002   0.00000  -0.01140  -0.00071   2.07912
   R44        2.06982   0.00017   0.00000  -0.00661  -0.00041   2.06941
   R45        2.86919  -0.00004   0.00000   0.11079   0.00692   2.87611
   R46        2.44230   0.00000   0.00000  -0.00796  -0.00050   2.44181
   R47        2.53867  -0.00005   0.00000   0.02445   0.00153   2.54020
   R48        3.74252   0.00022   0.00000   0.03489   0.00218   3.74470
   R49        1.91802   0.00008   0.00000   0.00871   0.00054   1.91857
   R50        1.91603  -0.00012   0.00000  -0.01971  -0.00123   1.91480
    A1        1.94575  -0.00002   0.00000  -0.00032  -0.00002   1.94573
    A2        1.91437   0.00005   0.00000   0.01753   0.00110   1.91546
    A3        1.95836  -0.00009   0.00000  -0.05374  -0.00336   1.95500
    A4        1.88470  -0.00001   0.00000  -0.00170  -0.00011   1.88459
    A5        1.89037   0.00001   0.00000   0.01613   0.00101   1.89137
    A6        1.86720   0.00006   0.00000   0.02472   0.00155   1.86874
    A7        1.97954  -0.00010   0.00000  -0.04821  -0.00301   1.97653
    A8        1.91307   0.00000   0.00000   0.00620   0.00039   1.91346
    A9        1.91143  -0.00001   0.00000  -0.01063  -0.00066   1.91077
   A10        1.88689   0.00008   0.00000   0.03781   0.00236   1.88925
   A11        1.91336   0.00004   0.00000   0.02822   0.00176   1.91512
   A12        1.85532  -0.00001   0.00000  -0.01055  -0.00066   1.85466
   A13        2.30712   0.00010   0.00000   0.03981   0.00249   2.30960
   A14        2.14885  -0.00004   0.00000   0.01011   0.00063   2.14948
   A15        1.82721  -0.00006   0.00000  -0.04998  -0.00312   1.82409
   A16        1.91353   0.00001   0.00000   0.00522   0.00032   1.91386
   A17        2.23478  -0.00001   0.00000  -0.01580  -0.00099   2.23379
   A18        2.13480   0.00001   0.00000   0.01067   0.00067   2.13547
   A19        1.91286   0.00009   0.00000   0.08250   0.00516   1.91802
   A20        2.18263  -0.00009   0.00000  -0.05481  -0.00343   2.17920
   A21        2.18768   0.00000   0.00000  -0.02758  -0.00172   2.18595
   A22        1.91113  -0.00008   0.00000  -0.06873  -0.00430   1.90684
   A23        2.16727   0.00006   0.00000   0.04153   0.00259   2.16986
   A24        2.20478   0.00002   0.00000   0.02716   0.00170   2.20648
   A25        1.86004   0.00003   0.00000   0.03098   0.00193   1.86197
   A26        2.19457   0.00077   0.00000   0.09817   0.00614   2.20071
   A27        2.22855  -0.00080   0.00000  -0.12915  -0.00807   2.22048
   A28        1.94523   0.00003   0.00000   0.00856   0.00053   1.94576
   A29        1.94598   0.00004   0.00000   0.00121   0.00007   1.94605
   A30        1.91603   0.00006   0.00000   0.04322   0.00270   1.91873
   A31        1.89949  -0.00004   0.00000  -0.01165  -0.00073   1.89876
   A32        1.87766  -0.00006   0.00000  -0.02218  -0.00139   1.87627
   A33        1.87693  -0.00005   0.00000  -0.02140  -0.00134   1.87559
   A34        1.97392   0.00019   0.00000   0.07253   0.00454   1.97846
   A35        1.90913  -0.00001   0.00000  -0.02313  -0.00145   1.90768
   A36        1.90837  -0.00009   0.00000  -0.02172  -0.00136   1.90701
   A37        1.90651  -0.00009   0.00000  -0.02619  -0.00164   1.90487
   A38        1.90521  -0.00003   0.00000  -0.01091  -0.00068   1.90453
   A39        1.85705   0.00001   0.00000   0.00551   0.00034   1.85739
   A40        2.30876   0.00011   0.00000   0.05461   0.00342   2.31218
   A41        2.14801  -0.00007   0.00000  -0.04392  -0.00275   2.14526
   A42        1.82642  -0.00004   0.00000  -0.01068  -0.00067   1.82575
   A43        1.91294   0.00007   0.00000   0.04643   0.00290   1.91584
   A44        2.23628   0.00002   0.00000  -0.00076  -0.00005   2.23624
   A45        2.13385  -0.00009   0.00000  -0.04514  -0.00282   2.13103
   A46        1.91377  -0.00002   0.00000  -0.05153  -0.00322   1.91055
   A47        2.18324  -0.00002   0.00000   0.00661   0.00041   2.18365
   A48        2.18618   0.00004   0.00000   0.04491   0.00281   2.18898
   A49        1.91024   0.00011   0.00000   0.11160   0.00698   1.91722
   A50        2.16840  -0.00006   0.00000  -0.05538  -0.00346   2.16493
   A51        2.20455  -0.00004   0.00000  -0.05624  -0.00352   2.20103
   A52        1.86141  -0.00011   0.00000  -0.09580  -0.00599   1.85542
   A53        2.16399   0.00030   0.00000   0.04549   0.00285   2.16684
   A54        2.25770  -0.00019   0.00000   0.05015   0.00313   2.26082
   A55        1.94666  -0.00010   0.00000  -0.01627  -0.00102   1.94564
   A56        2.07608   0.00027   0.00000   0.02532   0.00158   2.07767
   A57        2.24324  -0.00013   0.00000  -0.00626  -0.00039   2.24285
   A58        1.88537   0.00005   0.00000   0.00833   0.00052   1.88589
   A59        1.87985  -0.00008   0.00000  -0.02421  -0.00151   1.87833
   A60        1.94508   0.00004   0.00000   0.01284   0.00080   1.94589
   A61        1.87895   0.00001   0.00000   0.00497   0.00031   1.87926
   A62        1.94477  -0.00008   0.00000  -0.04122  -0.00258   1.94220
   A63        1.92717   0.00006   0.00000   0.03890   0.00243   1.92960
   A64        1.91798  -0.00007   0.00000  -0.00104  -0.00007   1.91791
   A65        1.89656  -0.00017   0.00000  -0.00655  -0.00041   1.89615
   A66        1.94559   0.00010   0.00000  -0.00757  -0.00047   1.94512
   A67        1.86295   0.00017   0.00000   0.00148   0.00009   1.86304
   A68        1.91388  -0.00003   0.00000  -0.00514  -0.00032   1.91356
   A69        1.92502  -0.00001   0.00000   0.01925   0.00120   1.92622
   A70        1.90008  -0.00006   0.00000  -0.03847  -0.00242   1.89766
   A71        1.91927  -0.00032   0.00000  -0.09166  -0.00572   1.91355
   A72        2.00258   0.00101   0.00000   0.21908   0.01369   2.01627
   A73        1.86715   0.00006   0.00000   0.00914   0.00055   1.86770
   A74        1.88703  -0.00046   0.00000  -0.03555  -0.00224   1.88479
   A75        1.88289  -0.00029   0.00000  -0.07378  -0.00459   1.87830
   A76        2.13821  -0.00110   0.00000  -0.05897  -0.00368   2.13453
   A77        2.06782   0.00088   0.00000   0.14506   0.00906   2.07688
   A78        2.07714   0.00022   0.00000  -0.08630  -0.00540   2.07174
   A79        2.10893  -0.00012   0.00000  -0.00666  -0.00042   2.10852
   A80        2.11653   0.00005   0.00000   0.02359   0.00147   2.11801
   A81        2.05764   0.00007   0.00000  -0.01669  -0.00104   2.05659
   A82        1.92875   0.00001   0.00000  -0.00823  -0.00051   1.92824
   A83        1.93565  -0.00008   0.00000  -0.01165  -0.00073   1.93492
   A84        2.02680   0.00001   0.00000  -0.01121  -0.00070   2.02609
   A85        1.89708  -0.00003   0.00000   0.03317   0.00207   1.89915
   A86        2.04032   0.00020   0.00000   0.02315   0.00145   2.04178
   A87        1.60531  -0.00016   0.00000  -0.02501  -0.00157   1.60375
   A88        2.81290   0.00057   0.00000   0.07031   0.00441   2.81731
   A89        3.55182  -0.00020   0.00000  -0.02767  -0.00173   3.55008
    D1       -1.01545   0.00000   0.00000  -0.00140  -0.00009  -1.01554
    D2        1.09512   0.00003   0.00000   0.01898   0.00119   1.09631
    D3        3.12424   0.00002   0.00000   0.00372   0.00023   3.12447
    D4       -3.10204  -0.00001   0.00000  -0.01057  -0.00066  -3.10270
    D5       -0.99147   0.00002   0.00000   0.00981   0.00061  -0.99085
    D6        1.03764   0.00001   0.00000  -0.00544  -0.00034   1.03730
    D7        1.10844  -0.00006   0.00000  -0.01914  -0.00120   1.10724
    D8       -3.06417  -0.00002   0.00000   0.00124   0.00008  -3.06409
    D9       -1.03506  -0.00004   0.00000  -0.01401  -0.00088  -1.03594
   D10        2.14569  -0.00011   0.00000  -0.00668  -0.00042   2.14527
   D11       -0.99048  -0.00001   0.00000   0.01114   0.00070  -0.98978
   D12        0.02043  -0.00010   0.00000  -0.01000  -0.00062   0.01981
   D13       -3.11573   0.00000   0.00000   0.00782   0.00049  -3.11524
   D14       -1.99507  -0.00016   0.00000  -0.03333  -0.00209  -1.99715
   D15        1.15195  -0.00005   0.00000  -0.01550  -0.00097   1.15098
   D16       -3.13325   0.00012   0.00000   0.01186   0.00074  -3.13250
   D17        0.02084   0.00007   0.00000   0.00329   0.00020   0.02104
   D18        0.00365   0.00002   0.00000  -0.00348  -0.00022   0.00343
   D19       -3.12546  -0.00002   0.00000  -0.01205  -0.00075  -3.12621
   D20        3.13484  -0.00006   0.00000   0.00916   0.00058   3.13542
   D21       -0.00001  -0.00009   0.00000  -0.00943  -0.00059  -0.00059
   D22       -0.00260   0.00002   0.00000   0.02261   0.00141  -0.00118
   D23       -3.13744   0.00000   0.00000   0.00402   0.00025  -3.13719
   D24       -0.00342  -0.00006   0.00000  -0.01700  -0.00106  -0.00448
   D25       -3.13843  -0.00011   0.00000  -0.01661  -0.00104  -3.13947
   D26        3.12654  -0.00001   0.00000  -0.00923  -0.00058   3.12596
   D27       -0.00848  -0.00007   0.00000  -0.00884  -0.00055  -0.00903
   D28        0.00055  -0.00005   0.00000  -0.03443  -0.00215  -0.00160
   D29       -3.13936  -0.00001   0.00000  -0.01002  -0.00063  -3.13999
   D30        3.13537  -0.00003   0.00000  -0.01590  -0.00099   3.13438
   D31       -0.00454   0.00001   0.00000   0.00852   0.00053  -0.00401
   D32        0.00172   0.00007   0.00000   0.03116   0.00194   0.00366
   D33        3.13656   0.00013   0.00000   0.03192   0.00199   3.13855
   D34        3.14158   0.00002   0.00000   0.00611   0.00038  -3.14122
   D35       -0.00676   0.00008   0.00000   0.00686   0.00043  -0.00633
   D36       -2.52679  -0.00027   0.00000  -0.00413  -0.00026  -2.52705
   D37        1.65135  -0.00018   0.00000  -0.03270  -0.00204   1.64930
   D38       -0.14997   0.00006   0.00000   0.01051   0.00066  -0.14931
   D39        0.62278  -0.00034   0.00000  -0.00454  -0.00029   0.62249
   D40       -1.48228  -0.00025   0.00000  -0.03310  -0.00207  -1.48435
   D41        2.99959  -0.00001   0.00000   0.01011   0.00063   3.00022
   D42       -1.06057  -0.00001   0.00000  -0.00125  -0.00008  -1.06065
   D43        3.09353  -0.00002   0.00000  -0.00035  -0.00002   3.09351
   D44        1.06631   0.00002   0.00000   0.01833   0.00115   1.06746
   D45        1.06592  -0.00001   0.00000  -0.00932  -0.00058   1.06534
   D46       -1.06317  -0.00002   0.00000  -0.00841  -0.00053  -1.06369
   D47       -3.09039   0.00002   0.00000   0.01027   0.00064  -3.08975
   D48       -3.13913   0.00000   0.00000  -0.00710  -0.00044  -3.13958
   D49        1.01497  -0.00001   0.00000  -0.00619  -0.00039   1.01458
   D50       -1.01225   0.00003   0.00000   0.01249   0.00078  -1.01148
   D51       -0.03054  -0.00007   0.00000   0.01197   0.00075  -0.02979
   D52        3.11242  -0.00015   0.00000  -0.00370  -0.00023   3.11219
   D53        2.10001  -0.00001   0.00000   0.01266   0.00079   2.10080
   D54       -1.04022  -0.00010   0.00000  -0.00300  -0.00019  -1.04040
   D55       -2.15919  -0.00006   0.00000  -0.00140  -0.00009  -2.15928
   D56        0.98377  -0.00015   0.00000  -0.01706  -0.00107   0.98270
   D57       -3.14030  -0.00022   0.00000  -0.03707  -0.00232   3.14056
   D58       -0.01420  -0.00004   0.00000   0.00198   0.00012  -0.01408
   D59        0.00011  -0.00015   0.00000  -0.02353  -0.00147  -0.00136
   D60        3.12621   0.00004   0.00000   0.01552   0.00097   3.12717
   D61        3.14081   0.00015   0.00000   0.01347   0.00084  -3.14153
   D62       -0.00422   0.00008   0.00000   0.00948   0.00059  -0.00362
   D63        0.00026   0.00008   0.00000   0.00144   0.00009   0.00036
   D64        3.13842   0.00001   0.00000  -0.00255  -0.00016   3.13826
   D65       -0.00044   0.00016   0.00000   0.03731   0.00233   0.00188
   D66        3.12837   0.00023   0.00000   0.02569   0.00160   3.12998
   D67       -3.12762  -0.00001   0.00000   0.00059   0.00003  -3.12759
   D68        0.00120   0.00005   0.00000  -0.01103  -0.00069   0.00051
   D69       -0.00056   0.00002   0.00000   0.02214   0.00139   0.00083
   D70        3.14070  -0.00007   0.00000  -0.00809  -0.00051   3.14020
   D71       -3.13871   0.00009   0.00000   0.02623   0.00164  -3.13707
   D72        0.00255   0.00000   0.00000  -0.00399  -0.00025   0.00230
   D73        0.00061  -0.00011   0.00000  -0.03591  -0.00224  -0.00164
   D74       -3.12729  -0.00019   0.00000  -0.02330  -0.00146  -3.12875
   D75       -3.14065  -0.00002   0.00000  -0.00490  -0.00030  -3.14095
   D76        0.01464  -0.00009   0.00000   0.00771   0.00048   0.01512
   D77        0.51847  -0.00007   0.00000   0.00109   0.00007   0.51853
   D78        2.64639  -0.00018   0.00000   0.00306   0.00019   2.64658
   D79       -1.85183  -0.00031   0.00000   0.00302   0.00019  -1.85164
   D80       -2.63896   0.00001   0.00000  -0.01442  -0.00090  -2.63986
   D81       -0.51103  -0.00010   0.00000  -0.01246  -0.00078  -0.51181
   D82        1.27393  -0.00022   0.00000  -0.01250  -0.00078   1.27315
   D83       -2.06481  -0.00005   0.00000   0.00493   0.00031  -2.06450
   D84        2.09466   0.00001   0.00000   0.00072   0.00005   2.09471
   D85        0.01219  -0.00013   0.00000  -0.02172  -0.00136   0.01083
   D86        0.86054   0.00015   0.00000   0.02078   0.00130   0.86184
   D87       -1.26318   0.00021   0.00000   0.01657   0.00104  -1.26214
   D88        2.93754   0.00006   0.00000  -0.00587  -0.00037   2.93717
   D89        3.10945   0.00000   0.00000   0.00526   0.00033   3.10978
   D90        1.07690  -0.00007   0.00000   0.00780   0.00049   1.07739
   D91       -1.04815  -0.00001   0.00000  -0.00703  -0.00044  -1.04859
   D92       -1.06628   0.00004   0.00000  -0.00370  -0.00023  -1.06652
   D93       -3.09883  -0.00003   0.00000  -0.00116  -0.00007  -3.09890
   D94        1.05930   0.00002   0.00000  -0.01600  -0.00100   1.05830
   D95        1.02092   0.00004   0.00000   0.00148   0.00009   1.02101
   D96       -1.01163  -0.00003   0.00000   0.00402   0.00025  -1.01138
   D97       -3.13668   0.00002   0.00000  -0.01081  -0.00068  -3.13736
   D98        1.09097  -0.00006   0.00000  -0.02890  -0.00180   1.08917
   D99       -0.94939   0.00009   0.00000   0.03445   0.00214  -0.94725
   D100      -3.07537  -0.00001   0.00000   0.04532   0.00284  -3.07253
   D101      -3.06426  -0.00009   0.00000  -0.03878  -0.00242  -3.06668
   D102       1.17856   0.00005   0.00000   0.02457   0.00153   1.18009
   D103      -0.94741  -0.00004   0.00000   0.03544   0.00222  -0.94519
   D104      -1.01751   0.00009   0.00000  -0.02865  -0.00179  -1.01930
   D105      -3.05787   0.00024   0.00000   0.03470   0.00216  -3.05571
   D106       1.09933   0.00014   0.00000   0.04557   0.00285   1.10219
   D107       2.35752   0.00017   0.00000  -0.00531  -0.00034   2.35718
   D108      -0.79132   0.00012   0.00000  -0.03837  -0.00240  -0.79373
   D109      -1.80170   0.00042   0.00000   0.06527   0.00408  -1.79762
   D110       1.33265   0.00037   0.00000   0.03221   0.00201   1.33466
   D111       0.21186   0.00011   0.00000   0.01976   0.00124   0.21310
   D112      -2.93698   0.00006   0.00000  -0.01331  -0.00083  -2.93780
   D113      -0.72119  -0.00007   0.00000  -0.01742  -0.00109  -0.72228
   D114       1.45686   0.00031   0.00000   0.00228   0.00015   1.45701
   D115      -2.78634   0.00018   0.00000   0.02597   0.00162  -2.78472
   D116       2.54182  -0.00027   0.00000  -0.03276  -0.00205   2.53977
   D117      -1.56331   0.00010   0.00000  -0.01307  -0.00081  -1.56412
   D118       0.47668  -0.00003   0.00000   0.01063   0.00066   0.47734
   D119      -3.11377  -0.00004   0.00000   0.02031   0.00127  -3.11250
   D120       0.04211   0.00001   0.00000  -0.00008  -0.00001   0.04210
   D121       0.02083  -0.00009   0.00000  -0.01150  -0.00072   0.02012
   D122      -3.10647  -0.00005   0.00000  -0.03189  -0.00199  -3.10846
         Item               Value     Threshold  Converged?
 Maximum Force            0.001100     0.000450     NO 
 RMS     Force            0.000177     0.000300     YES
 Maximum Displacement     0.090307     0.001800     NO 
 RMS     Displacement     0.014788     0.001200     NO 
 Predicted change in Energy=-3.220590D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062062    3.307731    1.827585
      2          6           0       -4.108464    2.598757    0.449320
      3          6           0       -2.746733    2.232351   -0.076320
      4          6           0       -2.190511    1.025012   -0.462816
      5          7           0       -1.720726    3.169064   -0.267170
      6          6           0       -0.606552    2.545795   -0.743514
      7          7           0       -0.856132    1.227206   -0.873827
      8          6           0        4.112022    2.286953    2.563083
      9          6           0        4.899545    1.596891    1.429849
     10          6           0        4.015151    0.977690    0.379089
     11          6           0        2.636228    0.883161    0.251454
     12          7           0        4.520553    0.330024   -0.756753
     13          6           0        3.485297   -0.124835   -1.518873
     14          7           0        2.313225    0.195104   -0.936267
     15          1           0       -3.566872    2.685540    2.582804
     16          1           0       -5.079853    3.511780    2.172727
     17          1           0       -3.539481    4.272028    1.776961
     18          1           0       -4.704232    1.682684    0.526499
     19          1           0       -4.625626    3.242072   -0.276554
     20          1           0       -2.658053    0.054795   -0.479459
     21          1           0       -1.798425    4.161085   -0.073398
     22          1           0        0.320632    3.047559   -0.971003
     23          1           0        3.488988    3.102413    2.179802
     24          1           0        3.473254    1.576588    3.098138
     25          1           0        4.805607    2.717118    3.290714
     26          1           0        5.546757    0.821113    1.858156
     27          1           0        5.565234    2.328428    0.953975
     28          1           0        1.880523    1.246316    0.925151
     29          1           0        5.504943    0.221128   -0.976871
     30          1           0        3.608271   -0.656806   -2.446823
     31          8           0        0.388596   -0.314044   -3.605675
     32          1           0        0.103706   -1.144510   -4.031683
     33          1           0        0.467995    0.410336   -4.253253
     34          6           0       -2.877931   -3.551922    2.497945
     35          1           0       -2.120528   -3.849254    3.232922
     36          1           0       -3.111229   -2.492086    2.659830
     37          1           0       -3.785233   -4.127373    2.705931
     38          6           0       -2.394757   -3.804906    1.054165
     39          1           0       -3.184290   -3.528884    0.342132
     40          1           0       -2.216273   -4.881257    0.927183
     41          6           0       -1.100766   -3.000412    0.738010
     42          1           0       -0.298840   -3.343423    1.408639
     43          1           0       -1.265585   -1.939214    0.952261
     44          6           0       -0.594806   -3.108221   -0.693348
     45          8           0       -0.203629   -2.077216   -1.366891
     46          7           0       -0.541984   -4.318250   -1.276404
     47          1           0       -0.185591   -4.425185   -2.221023
     48          1           0       -0.865006   -5.149672   -0.795666
     49         30           0        0.419805   -0.204326   -1.541238
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.550617   0.000000
     3  C    2.551742   1.504945   0.000000
     4  C    3.736234   2.643332   1.384351   0.000000
     5  N    3.144691   2.557322   1.402336   2.203618   0.000000
     6  C    4.373974   3.699871   2.263575   2.213707   1.362627
     7  N    4.680192   3.769553   2.284887   1.410808   2.210513
     8  C    8.270345   8.493621   7.349283   7.104258   6.542890
     9  C    9.132117   9.116435   7.819074   7.360579   7.012816
    10  C    8.530451   8.284075   6.892361   6.262690   6.174144
    11  C    7.295877   6.962276   5.559139   4.881364   4.947462
    12  N    9.444937   9.003427   7.542897   6.753354   6.874111
    13  C    8.941136   8.304031   6.817293   5.886612   6.286430
    14  N    7.613909   6.995391   5.522053   4.603971   5.056174
    15  H    1.096672   2.202863   2.819388   3.731959   3.429928
    16  H    1.093918   2.178839   3.484049   4.634479   4.165847
    17  H    1.097963   2.210477   2.867644   4.168864   2.950063
    18  H    2.178528   1.095484   2.120689   2.780300   3.426447
    19  H    2.179293   1.099183   2.142398   3.298459   2.905832
    20  H    4.227918   3.072144   2.216334   1.077123   3.259190
    21  H    3.076687   2.837319   2.149259   3.184389   1.013751
    22  H    5.206514   4.672861   3.297537   3.264168   2.162704
    23  H    7.562048   7.808298   6.688148   6.599677   5.756148
    24  H    7.835314   8.095895   7.013947   6.712888   6.390517
    25  H    9.006948   9.356719   8.283101   8.117751   7.446866
    26  H    9.925402   9.918071   8.632252   8.080458   7.927560
    27  H    9.716330   9.690624   8.376129   7.991106   7.435260
    28  H    6.354380   6.158204   4.835981   4.306826   4.252950
    29  H   10.436459  10.005235   8.540853   7.754385   7.836089
    30  H    9.634424   8.861960   7.372421   6.355366   6.912769
    31  O    7.902273   6.719445   5.363838   4.280471   5.265633
    32  H    8.456187   7.199570   5.930690   4.765193   6.008912
    33  H    8.117445   6.917178   5.576826   4.670428   5.318828
    34  C    6.993311   6.598632   6.332604   5.494269   7.359120
    35  H    7.547646   7.299122   6.951916   6.117340   7.852851
    36  H    5.935873   5.638929   5.471716   4.792559   6.522993
    37  H    7.491922   7.101943   7.018938   6.255491   8.144907
    38  C    7.346271   6.656541   6.152265   5.066662   7.129972
    39  H    7.050983   6.197868   5.792960   4.730064   6.883006
    40  H    8.442582   7.730418   7.203598   6.067684   8.153509
    41  C    7.053305   6.362412   5.545642   4.339766   6.281494
    42  H    7.653444   7.123415   6.267898   5.115075   6.873324
    43  H    6.009735   5.378485   4.544638   3.412414   5.271496
    44  C    7.716307   6.798608   5.790787   4.436557   6.391684
    45  O    7.354580   6.356972   5.167719   3.793267   5.570855
    46  N    8.954401   7.971380   7.015091   5.650666   7.646428
    47  H    9.550720   8.476758   7.448623   6.067590   7.990419
    48  H    9.414366   8.491653   7.651968   6.324119   8.379316
    49  Zn   6.615939   5.685491   4.255625   3.080262   4.193433
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.348314   0.000000
     8  C    5.767627   6.133349   0.000000
     9  C    5.995083   6.210588   1.542917   0.000000
    10  C    5.007926   5.036015   2.548212   1.506540   0.000000
    11  C    3.777557   3.685268   3.080946   2.649647   1.388039
    12  N    5.585429   5.452282   3.875277   2.555350   1.401798
    13  C    4.947390   4.592614   4.782454   3.695863   2.258000
    14  N    3.753398   3.333760   4.456114   3.775257   2.288919
    15  H    4.455044   4.628515   7.689258   8.613633   8.078378
    16  H    5.426602   5.686879   9.281334  10.188574   9.610299
    17  H    4.234944   4.847471   7.943803   8.859683   8.359376
    18  H    4.375943   4.120224   9.068580   9.646550   8.749078
    19  H    4.105583   4.315728   9.237007   9.815667   8.956580
    20  H    3.237818   2.185633   7.750711   7.946119   6.791207
    21  H    2.116313   3.183748   6.737714   7.327867   6.643524
    22  H    1.078512   2.169770   5.238600   5.369821   4.444837
    23  H    5.062514   5.632151   1.095469   2.195153   2.834407
    24  H    5.687044   5.885759   1.094955   2.194973   2.836470
    25  H    6.752467   7.184603   1.093412   2.174063   3.482527
    26  H    6.899741   6.973208   2.168887   1.097343   2.134941
    27  H    6.404659   6.766646   2.168587   1.097608   2.134888
    28  H    3.264756   3.275052   2.957251   3.080927   2.219679
    29  H    6.542850   6.440969   4.328872   2.837522   2.151858
    30  H    5.560813   5.094577   5.832549   4.666382   3.289818
    31  O    4.166649   3.374580   7.660461   7.025442   5.540651
    32  H    4.993482   4.064281   8.445855   7.768119   6.265623
    33  H    4.246540   3.720364   7.953808   7.303711   5.861979
    34  C    7.269689   6.188423   9.108027   9.388304   8.515957
    35  H    7.681199   6.650904   8.771910   9.066035   8.312057
    36  H    6.575439   5.604045   8.661635   9.077724   8.247812
    37  H    8.156829   7.075720  10.175000  10.479550   9.608426
    38  C    6.838182   5.604165   9.040230   9.084459   8.025950
    39  H    6.687682   5.433163   9.591285   9.633540   8.493675
    40  H    7.780973   6.512061   9.700862   9.636075   8.570782
    41  C    5.761907   4.531072   7.645933   7.590624   6.490510
    42  H    6.277686   5.139151   7.244969   7.171496   6.192132
    43  H    4.839967   3.678106   7.026656   7.123268   6.059952
    44  C    5.654250   4.347043   7.865524   7.538828   6.252718
    45  O    4.682219   3.404126   7.288039   6.882093   5.493541
    46  N    6.885003   5.568917   8.945957   8.480740   7.180189
    47  H    7.138263   5.849280   9.295695   8.686361   7.321056
    48  H    7.699983   6.377363   9.558002   9.148721   7.920893
    49  Zn   3.041864   2.030452   6.056764   5.669199   4.243976
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207515   0.000000
    13  C    2.207041   1.363627   0.000000
    14  N    1.410119   2.218722   1.347421   0.000000
    15  H    6.867476   9.061321   8.628734   7.291206   0.000000
    16  H    8.374893  10.529635  10.010728   8.678928   1.771990
    17  H    7.207702   9.323264   8.918656   7.631323   1.779628
    18  H    7.388994   9.411327   8.632442   7.321016   2.554935
    19  H    7.653613   9.610578   8.869413   7.607029   3.099454
    20  H    5.408312   7.189230   6.233249   4.994194   4.138143
    21  H    5.524171   7.421151   6.955302   5.777475   3.515686
    22  H    3.397206   5.007019   4.514350   3.479675   5.279516
    23  H    3.061178   4.168168   4.908701   4.420945   7.079644
    24  H    3.047140   4.184607   4.920546   4.419343   7.145539
    25  H    4.160133   4.707596   5.740387   5.517236   8.402413
    26  H    3.325135   2.851668   4.068017   4.319308   9.330565
    27  H    3.340870   2.830471   4.057046   4.324309   9.283102
    28  H    1.075565   3.261617   3.229335   2.181090   5.873100
    29  H    3.190077   1.014561   2.119534   3.192082  10.051987
    30  H    3.255313   2.159265   1.076664   2.164410   9.378225
    31  O    4.621968   5.060065   3.738997   3.330040   7.933505
    32  H    5.373116   5.692799   4.334640   4.032138   8.479025
    33  H    5.021671   5.353055   4.106988   3.801788   8.257626
    34  C    7.424462   8.966612   8.268641   7.265131   6.275968
    35  H    7.342454   8.802717   8.238696   7.307334   6.724441
    36  H    7.087018   8.825046   8.159631   7.041137   5.198207
    37  H    8.506766  10.042144   9.312888   8.315083   6.817523
    38  C    6.923376   8.258243   7.398546   6.490531   6.770265
    39  H    7.304300   8.686963   7.715846   6.762031   6.617102
    40  H    7.565176   8.682045   7.817585   7.053952   7.862673
    41  C    5.411470   6.702638   5.864677   4.966877   6.466452
    42  H    5.274250   6.435035   5.766222   4.984239   6.957521
    43  H    4.866320   6.445895   5.654144   4.574902   5.416913
    44  C    5.221432   6.163801   5.121457   4.407676   7.289308
    45  O    4.409950   5.337131   4.176489   3.418103   7.042396
    46  N    6.284112   6.892443   5.819151   5.351474   8.549650
    47  H    6.500334   6.848642   5.697494   5.407564   9.223461
    48  H    7.053380   7.683283   6.685593   6.219932   8.950122
    49  Zn   3.051050   4.209167   3.066604   2.027455   6.422822
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762769   0.000000
    18  H    2.489327   3.102419   0.000000
    19  H    2.505602   2.541151   1.755780   0.000000
    20  H    4.984973   4.863476   2.801575   3.751166   0.000000
    21  H    4.029199   2.543111   3.866014   2.979753   4.214910
    22  H    6.266081   4.893986   5.417993   4.998556   4.250979
    23  H    8.578617   7.136501   8.478083   8.479396   7.358381
    24  H    8.817993   7.628194   8.572972   8.930523   7.260027
    25  H    9.980165   8.622626   9.957307  10.096987   8.775443
    26  H   10.966471   9.719831  10.372964  10.672180   8.565664
    27  H   10.779775   9.346161  10.298623  10.305464   8.651393
    28  H    7.425336   6.265537   6.611228   6.910653   4.898095
    29  H   11.523292  10.285668  10.422260  10.594573   8.179828
    30  H   10.686480   9.655263   9.132993   9.365275   6.606339
    31  O    8.827842   8.089166   6.855558   6.990810   4.380792
    32  H    9.329792   8.737965   7.203215   7.463891   4.656601
    33  H    9.038296   8.205852   7.156593   7.055341   4.913258
    34  C    7.406087   7.884901   5.884138   7.543914   4.682061
    35  H    8.004152   8.371886   6.678517   8.299328   5.414084
    36  H    6.337126   6.834917   4.951511   6.617879   4.067814
    37  H    7.766403   8.454189   6.273057   7.994385   5.376595
    38  C    7.873679   8.189609   5.977102   7.510492   4.161565
    39  H    7.517658   7.939718   5.431818   6.950256   3.714120
    40  H    8.955141   9.287391   7.031061   8.558180   5.151546
    41  C    7.765320   7.740486   5.912790   7.240344   3.638910
    42  H    8.392600   8.284474   6.741469   8.057897   4.547383
    43  H    6.763987   6.665603   5.012356   6.296475   2.822209
    44  C    8.494377   8.321154   6.428699   7.533090   3.782513
    45  O    8.218476   7.831004   6.162565   7.002694   3.370045
    46  N    9.684944   9.596922   7.522365   8.650682   4.923047
    47  H   10.307971  10.142680   8.079174   9.070926   5.405214
    48  H   10.079536  10.126186   7.947884   9.210489   5.513754
    49  Zn   7.605867   6.835505   5.838843   6.239668   3.266149
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556567   0.000000
    23  H    5.844179   4.468676   0.000000
    24  H    6.672995   5.353568   1.780935   0.000000
    25  H    7.550862   6.195678   1.765237   1.764386   0.000000
    26  H    8.296868   6.346148   3.089045   2.531346   2.489249
    27  H    7.657519   5.632810   2.532292   3.088540   2.487662
    28  H    4.798712   3.045183   2.757971   2.714359   4.039215
    29  H    8.347377   5.904729   4.725512   4.750866   4.993127
    30  H    7.620865   5.168069   5.962517   5.979370   6.762862
    31  O    6.106294   4.271591   7.399754   7.617789   8.732589
    32  H    6.887341   5.195022   8.251002   8.342216   9.520375
    33  H    6.056069   4.213054   7.599860   8.027121   9.002641
    34  C    8.201684   8.112803   9.215154   8.185317   9.948171
    35  H    8.671853   8.437907   8.994521   7.794121   9.544209
    36  H    7.311544   7.459778   8.665547   7.752525   9.497900
    37  H    8.964966   9.047520  10.269417   9.239840  10.999617
    38  C    8.067468   7.644013   9.143117   8.220211   9.969162
    39  H    7.824891   7.566928   9.585603   8.830873  10.561493
    40  H    9.107125   8.538450   9.892323   8.876234  10.612652
    41  C    7.241005   6.443528   7.771042   6.887728   8.607653
    42  H    7.795052   6.847708   7.516059   6.425699   8.144185
    43  H    6.208828   5.575207   7.037814   6.278714   8.000572
    44  C    7.394312   6.229667   7.968961   7.271307   8.886607
    45  O    6.567565   5.166711   7.283064   6.841509   8.352926
    46  N    8.655923   7.422434   9.124711   8.367071   9.947447
    47  H    8.996531   7.593465   9.462269   8.814868  10.310373
    48  H    9.385262   8.284388   9.793242   8.900831  10.523343
    49  Zn   5.111938   3.302992   5.848124   5.832583   7.149675
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.757806   0.000000
    28  H    3.806910   3.840428   0.000000
    29  H    2.898122   2.858761   4.219610   0.000000
    30  H    4.947202   4.930188   4.239952   2.555169   0.000000
    31  O    7.599254   7.387195   5.018860   5.777026   3.439002
    32  H    8.257159   8.169845   5.783020   6.353755   3.877063
    33  H    7.956876   7.534995   5.432307   6.011765   3.776681
    34  C    9.513577  10.404298   6.938276   9.827657   8.654667
    35  H    9.082377  10.120686   6.877431   9.614477   8.675850
    36  H    9.304875  10.071162   6.473203   9.737841   8.637004
    37  H   10.596806  11.496867   8.009277  10.898618   9.657102
    38  C    9.225731  10.049343   6.618876   9.096116   7.629142
    39  H    9.871778  10.546878   6.985326   9.555372   7.884542
    40  H    9.677209  10.608116   7.370950   9.448647   7.947026
    41  C    7.749087   8.536905   5.192091   7.546823   6.149040
    42  H    7.191414   8.170923   5.103831   7.216687   6.111302
    43  H    7.405947   8.054369   4.477313   7.364012   6.078883
    44  C    7.724548   8.379553   5.263913   6.954990   5.172038
    45  O    7.201957   7.620755   4.543459   6.166222   4.208848
    46  N    8.562202   9.297905   6.455989   7.567100   5.656914
    47  H    8.776284   9.421459   6.806847   7.451061   5.352108
    48  H    9.154439  10.016547   7.169924   8.333942   6.551518
    49  Zn   6.236429   6.254309   3.212652   5.134019   3.345316
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.975868   0.000000
    33  H    0.974879   1.612249   0.000000
    34  C    7.642528   7.571119   8.513131   0.000000
    35  H    8.096902   8.064573   8.993741   1.096475   0.000000
    36  H    7.499946   7.545072   8.308166   1.097218   1.775339
    37  H    8.473411   8.331672   9.333327   1.094348   1.768139
    38  C    6.453471   6.259862   7.357466   1.543360   2.196395
    39  H    6.219798   5.968787   7.069244   2.177594   3.096917
    40  H    6.942016   6.628418   7.876749   2.161531   2.527970
    41  C    5.319997   5.257860   6.245552   2.561221   2.825780
    42  H    5.898564   5.881697   6.836356   2.807450   2.627246
    43  H    5.113930   5.229360   5.968506   2.754928   3.095253
    44  C    4.154053   3.935551   5.116905   3.948909   4.276979
    45  O    2.910611   2.839984   3.869119   4.925811   5.288942
    46  N    4.724950   4.252189   5.678135   4.504400   4.800602
    47  H    4.375892   3.758326   5.285773   5.502722   5.815599
    48  H    5.731577   5.239421   6.681729   4.177624   4.415534
    49  Zn   2.067586   2.680705   2.781215   6.196489   6.521610
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769342   0.000000
    38  C    2.194309   2.183057   0.000000
    39  H    2.540081   2.511347   1.098427   0.000000
    40  H    3.084016   2.488759   1.098414   1.763025   0.000000
    41  C    2.827322   3.514131   1.556142   2.185652   2.194930
    42  H    3.193711   3.801642   2.175198   3.081827   2.504652
    43  H    2.574463   3.769884   2.183168   2.565295   3.091934
    44  C    4.237429   4.772063   2.603650   2.820391   2.898091
    45  O    4.984049   5.798182   3.694248   3.729939   4.144413
    46  N    5.042800   5.139464   3.021232   3.197584   2.824184
    47  H    6.009905   6.109091   3.999002   4.045407   3.773973
    48  H    4.903951   4.672686   2.751437   3.049691   2.205941
    49  Zn   5.945672   7.149202   5.255669   5.252549   5.908950
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.100221   0.000000
    43  H    1.095085   1.764845   0.000000
    44  C    1.521973   2.135711   2.127099   0.000000
    45  O    2.467338   3.052198   2.554460   1.292150   0.000000
    46  N    2.471194   2.866856   3.339216   1.344216   2.268239
    47  H    3.409311   3.789126   4.173269   2.058068   2.498564
    48  H    2.650861   2.905519   3.677330   2.061796   3.194324
    49  Zn   3.914742   4.367168   3.473891   3.190762   1.981612
                   46         47         48         49
    46  N    0.000000
    47  H    1.015262   0.000000
    48  H    1.013269   1.737277   0.000000
    49  Zn   4.233149   4.317900   5.163629   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.359253   -4.527434    1.004942
      2          6           0        3.485441   -3.591821   -0.225146
      3          6           0        2.225295   -2.823187   -0.518564
      4          6           0        1.962837   -1.467931   -0.622604
      5          7           0        0.987131   -3.439672   -0.749736
      6          6           0        0.033662   -2.493542   -0.978837
      7          7           0        0.595035   -1.269823   -0.905888
      8          6           0       -4.229247   -1.801423    2.844003
      9          6           0       -4.896172   -0.738349    1.946408
     10          6           0       -3.960325   -0.147263    0.924414
     11          6           0       -2.613807   -0.352347    0.657050
     12          7           0       -4.365549    0.810422   -0.015623
     13          6           0       -3.305004    1.153162   -0.801277
     14          7           0       -2.212467    0.461634   -0.422207
     15          1           0        3.088869   -3.968268    1.908776
     16          1           0        4.315240   -5.026042    1.189697
     17          1           0        2.610148   -5.314682    0.848083
     18          1           0        4.295027   -2.872728   -0.059134
     19          1           0        3.773808   -4.181982   -1.106486
     20          1           0        2.655591   -0.649032   -0.524159
     21          1           0        0.827828   -4.440796   -0.741593
     22          1           0       -1.002955   -2.711452   -1.181642
     23          1           0       -3.857836   -2.647525    2.255600
     24          1           0       -3.397714   -1.378311    3.417114
     25          1           0       -4.956031   -2.193205    3.560830
     26          1           0       -5.297720    0.066713    2.574737
     27          1           0       -5.754883   -1.187015    1.430600
     28          1           0       -1.927868   -1.006262    1.165697
     29          1           0       -5.304363    1.186046   -0.098493
     30          1           0       -3.355339    1.870945   -1.602190
     31          8           0       -0.411868    1.024619   -3.166302
     32          1           0        0.041139    1.833314   -3.471451
     33          1           0       -0.714476    0.480381   -3.916383
     34          6           0        3.975683    2.150055    2.989267
     35          1           0        3.369498    2.464644    3.847072
     36          1           0        3.947504    1.054469    2.936499
     37          1           0        5.010150    2.446609    3.188095
     38          6           0        3.471950    2.787172    1.676904
     39          1           0        4.116083    2.480909    0.841537
     40          1           0        3.559617    3.878897    1.760359
     41          6           0        1.999291    2.383511    1.377056
     42          1           0        1.357047    2.764606    2.185001
     43          1           0        1.908271    1.292232    1.383161
     44          6           0        1.438150    2.885186    0.054239
     45          8           0        0.756029    2.126376   -0.738585
     46          7           0        1.648899    4.164754   -0.299606
     47          1           0        1.265797    4.535145   -1.163782
     48          1           0        2.201950    4.787190    0.277822
     49         30           0       -0.326035    0.521377   -1.162733
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2000869      0.1579347      0.1203638
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.4107559550 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12338 LenP2D=   47321.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001516    0.000709    0.001703 Ang=  -0.27 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09125615     A.U. after   10 cycles
            NFock= 10  Conv=0.45D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12338 LenP2D=   47321.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000698459   -0.000389090   -0.000027864
      3        6          -0.000396442    0.000148461   -0.000497742
      4        6           0.000852590   -0.000608167   -0.000291786
      5        7           0.000203865    0.002518749    0.000277258
      6        6          -0.000988621    0.000313569    0.000969063
      7        7          -0.000777782   -0.002768787   -0.000813171
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001651239    0.000187185   -0.000131696
     10        6          -0.002612567    0.000841085    0.001794505
     11        6           0.002029193    0.001091110    0.001535481
     12        7          -0.001742094   -0.000497139   -0.001054583
     13        6           0.001512314   -0.001426736   -0.002658849
     14        7           0.001692146    0.000520740    0.001041454
     15        1          -0.000115329    0.000285112   -0.000266169
     16        1          -0.000527348    0.000147250    0.000172796
     17        1           0.000059298    0.000146260    0.000303473
     18        1           0.000225632   -0.000070936   -0.000130519
     19        1           0.000248923    0.000037759   -0.000083711
     20        1          -0.000037474   -0.000523597   -0.000159623
     21        1          -0.000038718    0.000762378    0.000059922
     22        1          -0.000082343    0.000119886    0.000011306
     23        1          -0.000624032    0.000781888   -0.000445615
     24        1          -0.000812762   -0.000883526    0.000599906
     25        1           0.000672554    0.000168413    0.000249648
     26        1           0.000855809   -0.001082948    0.000549266
     27        1           0.000880011    0.000798589   -0.000700066
     28        1          -0.000749599    0.000539959    0.001100558
     29        1           0.000181667   -0.000214012   -0.000298622
     30        1           0.000252830   -0.000678094   -0.001104354
     31        8          -0.000451892   -0.000238736    0.001367863
     32        1          -0.000229251   -0.001024202   -0.000491201
     33        1           0.000449971    0.001258571   -0.000949480
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000470650   -0.000184143    0.000282277
     36        1          -0.000164593    0.000393423    0.000192072
     37        1          -0.000427316   -0.000341021   -0.000187734
     38        6          -0.000250923    0.000040572   -0.000727129
     39        1          -0.000222731    0.000164884    0.000075144
     40        1           0.000410322   -0.001018468    0.000028130
     41        6           0.000064981   -0.000197552   -0.001408335
     42        1           0.000632136    0.000356164   -0.000080137
     43        1           0.000219017    0.000448851    0.000068822
     44        6          -0.000429849   -0.001369562    0.000039614
     45        8           0.000558285    0.001097951    0.000765501
     46        7          -0.000731541    0.000363387    0.001062641
     47        1          -0.000117175    0.000281139    0.000162514
     48        1          -0.000273193   -0.000414316    0.000493506
     49       30           0.000083559    0.000174026    0.000650693
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002768787 RMS     0.000795108

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002856494 RMS     0.000640778
 Search for a local minimum.
 Step number  47 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   45   46   47
 ITU=  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU= -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
     Eigenvalues ---    0.00000   0.00063   0.00115   0.00190   0.00232
     Eigenvalues ---    0.00238   0.00242   0.00351   0.00481   0.00627
     Eigenvalues ---    0.00841   0.00954   0.01278   0.01536   0.01696
     Eigenvalues ---    0.01904   0.01935   0.01975   0.02073   0.02097
     Eigenvalues ---    0.02265   0.02302   0.02390   0.02506   0.03182
     Eigenvalues ---    0.03338   0.03637   0.03686   0.03719   0.03804
     Eigenvalues ---    0.03989   0.04121   0.04444   0.04549   0.04855
     Eigenvalues ---    0.04918   0.05191   0.05283   0.05337   0.05352
     Eigenvalues ---    0.05391   0.05435   0.05485   0.05555   0.05582
     Eigenvalues ---    0.05640   0.06423   0.08126   0.09561   0.09582
     Eigenvalues ---    0.09682   0.10408   0.11335   0.11951   0.12009
     Eigenvalues ---    0.12719   0.13047   0.13255   0.13612   0.14346
     Eigenvalues ---    0.15300   0.15686   0.15895   0.15974   0.15983
     Eigenvalues ---    0.15995   0.15999   0.16003   0.16008   0.16011
     Eigenvalues ---    0.16024   0.16037   0.16057   0.16086   0.16098
     Eigenvalues ---    0.16104   0.16137   0.16255   0.16423   0.16575
     Eigenvalues ---    0.20540   0.21290   0.21740   0.22541   0.23267
     Eigenvalues ---    0.23674   0.23947   0.24601   0.24779   0.25698
     Eigenvalues ---    0.26214   0.26522   0.27491   0.27760   0.28337
     Eigenvalues ---    0.28609   0.31519   0.32278   0.32521   0.33486
     Eigenvalues ---    0.33750   0.33860   0.33894   0.33929   0.33941
     Eigenvalues ---    0.33973   0.33990   0.34024   0.34106   0.34132
     Eigenvalues ---    0.34170   0.34190   0.34216   0.34236   0.34318
     Eigenvalues ---    0.35738   0.36250   0.36348   0.36442   0.38006
     Eigenvalues ---    0.39535   0.40180   0.42674   0.43178   0.44903
     Eigenvalues ---    0.44980   0.45133   0.45248   0.45330   0.47616
     Eigenvalues ---    0.50836   0.51305   0.51584   0.52241   0.53408
     Eigenvalues ---    0.55059   0.56666   0.702251000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   1.75D-06 Eigenvector:
                         D107      D109      D108      D110      D111
   1                    0.41177   0.41165   0.39334   0.39322   0.38602
                         D112      D116       D82       D10       D81
   1                    0.36760   0.06540   0.05336  -0.05251   0.05138
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    47   46
 RFO step:  Lambda=-2.06471505D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.19151    0.80849
 Iteration  1 RMS(Cart)=  0.23077301 RMS(Int)=  0.30589828
 Iteration  2 RMS(Cart)=  0.18244778 RMS(Int)=  0.27253110
 Iteration  3 RMS(Cart)=  0.09877756 RMS(Int)=  0.24008189
 Iteration  4 RMS(Cart)=  0.08676506 RMS(Int)=  0.20934856
 Iteration  5 RMS(Cart)=  0.08391057 RMS(Int)=  0.17910541
 Iteration  6 RMS(Cart)=  0.08164651 RMS(Int)=  0.14934471
 Iteration  7 RMS(Cart)=  0.07961132 RMS(Int)=  0.12019523
 Iteration  8 RMS(Cart)=  0.07835247 RMS(Int)=  0.09182775
 Iteration  9 RMS(Cart)=  0.07812119 RMS(Int)=  0.06464371
 Iteration 10 RMS(Cart)=  0.07893238 RMS(Int)=  0.04012620
 Iteration 11 RMS(Cart)=  0.08044853 RMS(Int)=  0.02573981
 Iteration 12 RMS(Cart)=  0.02292191 RMS(Int)=  0.02474995
 Iteration 13 RMS(Cart)=  0.00221054 RMS(Int)=  0.02474784
 Iteration 14 RMS(Cart)=  0.00083235 RMS(Int)=  0.02474757
 Iteration 15 RMS(Cart)=  0.00051038 RMS(Int)=  0.02474748
 Iteration 16 RMS(Cart)=  0.00049507 RMS(Int)=  0.02474740
 Iteration 17 RMS(Cart)=  0.00027550 RMS(Int)=  0.02474723
 Iteration 18 RMS(Cart)=  0.00004883 RMS(Int)=  0.02474713
 Iteration 19 RMS(Cart)=  0.00000935 RMS(Int)=  0.02474711
 Iteration 20 RMS(Cart)=  0.00000171 RMS(Int)=  0.02474710
 New curvilinear step failed, DQL= 8.08D-07 SP=-1.70D-02.
 ITry= 1 IFail=1 DXMaxC= 4.56D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.22426622 RMS(Int)=  0.27275413
 Iteration  2 RMS(Cart)=  0.15939564 RMS(Int)=  0.23954840
 Iteration  3 RMS(Cart)=  0.09475932 RMS(Int)=  0.20763355
 Iteration  4 RMS(Cart)=  0.08635699 RMS(Int)=  0.17701901
 Iteration  5 RMS(Cart)=  0.08375070 RMS(Int)=  0.14688847
 Iteration  6 RMS(Cart)=  0.08155202 RMS(Int)=  0.11725793
 Iteration  7 RMS(Cart)=  0.07961212 RMS(Int)=  0.08830547
 Iteration  8 RMS(Cart)=  0.07842534 RMS(Int)=  0.06040966
 Iteration  9 RMS(Cart)=  0.07822546 RMS(Int)=  0.03506283
 Iteration 10 RMS(Cart)=  0.07674040 RMS(Int)=  0.02155593
 Iteration 11 RMS(Cart)=  0.01577533 RMS(Int)=  0.02082845
 New curvilinear step failed, DQL= 4.77D-03 SP=-1.66D-03.
 ITry= 2 IFail=1 DXMaxC= 3.87D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.21676999 RMS(Int)=  0.23966893
 Iteration  2 RMS(Cart)=  0.13897475 RMS(Int)=  0.20666132
 Iteration  3 RMS(Cart)=  0.09190224 RMS(Int)=  0.17519421
 Iteration  4 RMS(Cart)=  0.08599030 RMS(Int)=  0.14471176
 Iteration  5 RMS(Cart)=  0.08354318 RMS(Int)=  0.11471922
 Iteration  6 RMS(Cart)=  0.08141344 RMS(Int)=  0.08527476
 Iteration  7 RMS(Cart)=  0.07957208 RMS(Int)=  0.05671900
 Iteration  8 RMS(Cart)=  0.07846479 RMS(Int)=  0.03046488
 Iteration  9 RMS(Cart)=  0.06826231 RMS(Int)=  0.01752290
 Iteration 10 RMS(Cart)=  0.01096139 RMS(Int)=  0.01701437
 New curvilinear step failed, DQL= 3.28D-03 SP=-3.05D-02.
 ITry= 3 IFail=1 DXMaxC= 3.48D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20542002 RMS(Int)=  0.20633097
 Iteration  2 RMS(Cart)=  0.12312970 RMS(Int)=  0.17365633
 Iteration  3 RMS(Cart)=  0.09005085 RMS(Int)=  0.14253487
 Iteration  4 RMS(Cart)=  0.08557254 RMS(Int)=  0.11222814
 Iteration  5 RMS(Cart)=  0.08329123 RMS(Int)=  0.08241886
 Iteration  6 RMS(Cart)=  0.08122644 RMS(Int)=  0.05331447
 Iteration  7 RMS(Cart)=  0.07948573 RMS(Int)=  0.02618966
 Iteration  8 RMS(Cart)=  0.05988165 RMS(Int)=  0.01375963
 Iteration  9 RMS(Cart)=  0.00725553 RMS(Int)=  0.01341975
 New curvilinear step failed, DQL= 2.35D-03 SP=-4.11D-02.
 ITry= 4 IFail=1 DXMaxC= 3.35D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18830707 RMS(Int)=  0.17302227
 Iteration  2 RMS(Cart)=  0.11252571 RMS(Int)=  0.14069274
 Iteration  3 RMS(Cart)=  0.08880980 RMS(Int)=  0.10987105
 Iteration  4 RMS(Cart)=  0.08522790 RMS(Int)=  0.07976128
 Iteration  5 RMS(Cart)=  0.08302152 RMS(Int)=  0.05024463
 Iteration  6 RMS(Cart)=  0.08100986 RMS(Int)=  0.02234351
 Iteration  7 RMS(Cart)=  0.05245444 RMS(Int)=  0.01036855
 Iteration  8 RMS(Cart)=  0.00465154 RMS(Int)=  0.01013529
 New curvilinear step failed, DQL= 1.61D-03 SP=-4.20D-02.
 ITry= 5 IFail=1 DXMaxC= 3.09D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16999260 RMS(Int)=  0.13955407
 Iteration  2 RMS(Cart)=  0.10450688 RMS(Int)=  0.10763746
 Iteration  3 RMS(Cart)=  0.08796182 RMS(Int)=  0.07708572
 Iteration  4 RMS(Cart)=  0.08487246 RMS(Int)=  0.04725324
 Iteration  5 RMS(Cart)=  0.08271409 RMS(Int)=  0.01875715
 Iteration  6 RMS(Cart)=  0.04534372 RMS(Int)=  0.00738958
 Iteration  7 RMS(Cart)=  0.00288364 RMS(Int)=  0.00722968
 New curvilinear step failed, DQL= 1.01D-03 SP=-3.74D-02.
 ITry= 6 IFail=1 DXMaxC= 2.80D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15079092 RMS(Int)=  0.10596662
 Iteration  2 RMS(Cart)=  0.09868846 RMS(Int)=  0.07451420
 Iteration  3 RMS(Cart)=  0.08735176 RMS(Int)=  0.04425499
 Iteration  4 RMS(Cart)=  0.08450189 RMS(Int)=  0.01534894
 Iteration  5 RMS(Cart)=  0.03803615 RMS(Int)=  0.00486008
 Iteration  6 RMS(Cart)=  0.00172277 RMS(Int)=  0.00475495
 New curvilinear step failed, DQL= 5.71D-04 SP=-2.99D-02.
 ITry= 7 IFail=1 DXMaxC= 2.39D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13170915 RMS(Int)=  0.07244650
 Iteration  2 RMS(Cart)=  0.09432837 RMS(Int)=  0.04149130
 Iteration  3 RMS(Cart)=  0.08683280 RMS(Int)=  0.01219705
 Iteration  4 RMS(Cart)=  0.03057305 RMS(Int)=  0.00281706
 Iteration  5 RMS(Cart)=  0.00098829 RMS(Int)=  0.00275362
 New curvilinear step failed, DQL= 2.87D-04 SP=-2.09D-02.
 ITry= 8 IFail=1 DXMaxC= 1.89D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11356955 RMS(Int)=  0.03909108
 Iteration  2 RMS(Cart)=  0.09117240 RMS(Int)=  0.00965452
 Iteration  3 RMS(Cart)=  0.02335502 RMS(Int)=  0.00129985
 Iteration  4 RMS(Cart)=  0.00054561 RMS(Int)=  0.00126529
 New curvilinear step failed, DQL= 1.46D-04 SP=-1.03D-02.
 ITry= 9 IFail=1 DXMaxC= 1.32D+00 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09767280 RMS(Int)=  0.00819022
 Iteration  2 RMS(Cart)=  0.01687526 RMS(Int)=  0.00035785
 Iteration  3 RMS(Cart)=  0.00032422 RMS(Int)=  0.00033243
 New curvilinear step failed, DQL= 6.02D-05 SP=-3.74D-03.
 ITry=10 IFail=1 DXMaxC= 6.92D-01 DCOld= 1.00D+10 DXMaxT= 8.92D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.21911369 RMS(Int)=  0.27691214 XScale=  4.68642494
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.22074354 RMS(Int)=  0.24953788 XScale=  2.09558561
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.23676912 RMS(Int)=  0.27989325 XScale=  1.25435222
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.29576056 RMS(Int)=  0.37126023 XScale=  0.82903064
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.11830422 RMS(Int)=  0.30557957 XScale=  1.05437145
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.13882907 RMS(Int)=  0.34261834 XScale=  0.89124459
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.11106326 RMS(Int)=  0.33365792 XScale=  0.92145958
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.02221265 RMS(Int)=  0.31014317 XScale=  1.02629439
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.02290269 RMS(Int)=  0.31500735 XScale=  0.99903634
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.02367267 RMS(Int)=  0.32018544 XScale=  0.97252896
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.02177886 RMS(Int)=  0.31974922 XScale=  0.97462749
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00435577 RMS(Int)=  0.31591502 XScale=  0.99411495
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00087115 RMS(Int)=  0.31518725 XScale=  0.99805052
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00017423 RMS(Int)=  0.31504327 XScale=  0.99883912
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00003485 RMS(Int)=  0.31501453 XScale=  0.99899689
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00000697 RMS(Int)=  0.31500879 XScale=  0.99902845
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00000697 RMS(Int)=  0.31501023 XScale=  0.99902056
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00000697 RMS(Int)=  0.31501166 XScale=  0.99901267
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00000697 RMS(Int)=  0.31501310 XScale=  0.99900478
 RedQX1 iteration    10 Try  5 RMS(Cart)=  0.00000697 RMS(Int)=  0.31501453 XScale=  0.99899689
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00000697 RMS(Int)=  0.31501453 XScale=  0.99899689
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000139 RMS(Int)=  0.31501339 XScale=  0.99900320
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000139 RMS(Int)=  0.31501367 XScale=  0.99900163
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00000139 RMS(Int)=  0.31501396 XScale=  0.99900005
 RedQX1 iteration    12 Try  4 RMS(Cart)=  0.00000139 RMS(Int)=  0.31501425 XScale=  0.99899847
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000139 RMS(Int)=  0.31501425 XScale=  0.99899847
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000028 RMS(Int)=  0.31501402 XScale=  0.99899973
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000006 RMS(Int)=  0.31501397 XScale=  0.99899999
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000001 RMS(Int)=  0.31501396 XScale=  0.99900004
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00047189 RMS(Int)=  0.00053517 XScale=  4.70172684
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00046747 RMS(Int)=  0.00041615 XScale=  2.37245924
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00045914 RMS(Int)=  0.00030850 XScale=  1.59916595
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00044371 RMS(Int)=  0.00021994 XScale=  1.21601079
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00043537 RMS(Int)=  0.00016511 XScale=  0.98979162
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00008707 RMS(Int)=  0.00020200 XScale=  1.16443027
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00009025 RMS(Int)=  0.00018443 XScale=  1.11770211
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00010028 RMS(Int)=  0.00016701 XScale=  1.07533049
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00012855 RMS(Int)=  0.00014913 XScale=  1.03704561
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00022133 RMS(Int)=  0.00012986 XScale=  1.00288738
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00015799 RMS(Int)=  0.00011678 XScale=  1.00787089
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00003100 RMS(Int)=  0.00011457 XScale=  1.00861965
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00004001 RMS(Int)=  0.00011406 XScale=  1.00889853
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00005538 RMS(Int)=  0.00011682 XScale=  1.00827325
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00008567 RMS(Int)=  0.00012558 XScale=  1.00586370
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00017090 RMS(Int)=  0.00014513 XScale=  0.99965480
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00015419 RMS(Int)=  0.00013819 XScale=  1.00153731
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00002687 RMS(Int)=  0.00013055 XScale=  1.00386263
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00003273 RMS(Int)=  0.00012197 XScale=  1.00634044
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00004345 RMS(Int)=  0.00011372 XScale=  1.00858992
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00006686 RMS(Int)=  0.00011086 XScale=  1.00934898
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00014173 RMS(Int)=  0.00013356 XScale=  1.00298561
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00015647 RMS(Int)=  0.00015005 XScale=  0.99778253
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00003129 RMS(Int)=  0.00013588 XScale=  1.00229356
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00003673 RMS(Int)=  0.00013727 XScale=  1.00188800
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00004491 RMS(Int)=  0.00013646 XScale=  1.00217148
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00005968 RMS(Int)=  0.00013054 XScale=  1.00400859
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00010270 RMS(Int)=  0.00011393 XScale=  1.00869464
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00011337 RMS(Int)=  0.00011525 XScale=  1.00818327
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00002820 RMS(Int)=  0.00011823 XScale=  1.00733614
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00003423 RMS(Int)=  0.00012210 XScale=  1.00622007
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00004362 RMS(Int)=  0.00012637 XScale=  1.00495709
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00006074 RMS(Int)=  0.00012933 XScale=  1.00406056
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00010706 RMS(Int)=  0.00012425 XScale=  1.00559112
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00009807 RMS(Int)=  0.00011134 XScale=  1.00930683
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00002328 RMS(Int)=  0.00011084 XScale=  1.00947521
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00002890 RMS(Int)=  0.00011203 XScale=  1.00920810
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00003812 RMS(Int)=  0.00011553 XScale=  1.00832149
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00005593 RMS(Int)=  0.00012179 XScale=  1.00663552
 RedQX1 iteration     7 Try  5 RMS(Cart)=  0.00010616 RMS(Int)=  0.00012893 XScale=  1.00458213
 RedQX1 iteration     7 Try  6 RMS(Cart)=  0.00009721 RMS(Int)=  0.00011614 XScale=  1.00812179
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00001903 RMS(Int)=  0.00011207 XScale=  1.00917392
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00002334 RMS(Int)=  0.00010869 XScale=  1.01000483
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00003090 RMS(Int)=  0.00010720 XScale=  1.01032677
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00004669 RMS(Int)=  0.00011017 XScale=  1.00949839
 RedQX1 iteration     8 Try  5 RMS(Cart)=  0.00009529 RMS(Int)=  0.00012374 XScale=  1.00569846
 RedQX1 iteration     8 Try  6 RMS(Cart)=  0.00009915 RMS(Int)=  0.00012379 XScale=  1.00571691
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00001761 RMS(Int)=  0.00011981 XScale=  1.00687378
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00002062 RMS(Int)=  0.00011523 XScale=  1.00816986
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00002591 RMS(Int)=  0.00011046 XScale=  1.00948295
 RedQX1 iteration     9 Try  4 RMS(Cart)=  0.00003760 RMS(Int)=  0.00010739 XScale=  1.01034148
 RedQX1 iteration     9 Try  5 RMS(Cart)=  0.00007774 RMS(Int)=  0.00011555 XScale=  1.00832574
 RedQX1 iteration     9 Try  6 RMS(Cart)=  0.00009333 RMS(Int)=  0.00012473 XScale=  1.00579160
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00001809 RMS(Int)=  0.00012268 XScale=  1.00636592
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00002090 RMS(Int)=  0.00011958 XScale=  1.00721975
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00002530 RMS(Int)=  0.00011505 XScale=  1.00842871
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00003397 RMS(Int)=  0.00010901 XScale=  1.00996011
 RedQX1 iteration    10 Try  5 RMS(Cart)=  0.00006319 RMS(Int)=  0.00010680 XScale=  1.01040152
 RedQX1 iteration    10 Try  6 RMS(Cart)=  0.00007854 RMS(Int)=  0.00011711 XScale=  1.00760561
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00001780 RMS(Int)=  0.00011756 XScale=  1.00748254
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00002108 RMS(Int)=  0.00011746 XScale=  1.00751708
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00002603 RMS(Int)=  0.00011628 XScale=  1.00785481
 RedQX1 iteration    11 Try  4 RMS(Cart)=  0.00003490 RMS(Int)=  0.00011302 XScale=  1.00876369
 RedQX1 iteration    11 Try  5 RMS(Cart)=  0.00005971 RMS(Int)=  0.00010715 XScale=  1.01037184
 RedQX1 iteration    11 Try  6 RMS(Cart)=  0.00006205 RMS(Int)=  0.00010989 XScale=  1.00977456
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00001563 RMS(Int)=  0.00011091 XScale=  1.00952021
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00001915 RMS(Int)=  0.00011209 XScale=  1.00922129
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00002466 RMS(Int)=  0.00011316 XScale=  1.00894212
 RedQX1 iteration    12 Try  4 RMS(Cart)=  0.00003478 RMS(Int)=  0.00011334 XScale=  1.00888817
 RedQX1 iteration    12 Try  5 RMS(Cart)=  0.00006191 RMS(Int)=  0.00010994 XScale=  1.00973222
 RedQX1 iteration    12 Try  6 RMS(Cart)=  0.00005423 RMS(Int)=  0.00010520 XScale=  1.01084139
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00001242 RMS(Int)=  0.00010510 XScale=  1.01085126
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00001552 RMS(Int)=  0.00010556 XScale=  1.01071975
 RedQX1 iteration    13 Try  3 RMS(Cart)=  0.00002070 RMS(Int)=  0.00010680 XScale=  1.01039167
 RedQX1 iteration    13 Try  4 RMS(Cart)=  0.00003089 RMS(Int)=  0.00010901 XScale=  1.00981454
 RedQX1 iteration    13 Try  5 RMS(Cart)=  0.00005999 RMS(Int)=  0.00011171 XScale=  1.00911393
 RedQX1 iteration    13 Try  6 RMS(Cart)=  0.00005548 RMS(Int)=  0.00010769 XScale=  1.01021182
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00001012 RMS(Int)=  0.00010637 XScale=  1.01056114
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00001229 RMS(Int)=  0.00010529 XScale=  1.01085115
 RedQX1 iteration    14 Try  3 RMS(Cart)=  0.00001619 RMS(Int)=  0.00010479 XScale=  1.01099879
 RedQX1 iteration    14 Try  4 RMS(Cart)=  0.00002459 RMS(Int)=  0.00010565 XScale=  1.01081361
 RedQX1 iteration    14 Try  5 RMS(Cart)=  0.00005136 RMS(Int)=  0.00011009 XScale=  1.00971964
 RedQX1 iteration    14 Try  6 RMS(Cart)=  0.00005599 RMS(Int)=  0.00010999 XScale=  1.00972446
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000987 RMS(Int)=  0.00010853 XScale=  1.01008703
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00045   0.00000   0.00000  -0.00010  -7.67628
    Y1        6.25071   0.00030   0.00000   0.00000   0.00010   6.25081
    Z1        3.45364  -0.00014   0.00000   0.00000  -0.00002   3.45362
    X8        7.77060  -0.00028   0.00000   0.00000  -0.00005   7.77054
    Y8        4.32171   0.00016   0.00000   0.00000  -0.00012   4.32159
    Z8        4.84352   0.00062   0.00000   0.00000   0.00001   4.84353
   X34       -5.43850  -0.00047   0.00000   0.00000   0.00015  -5.43835
   Y34       -6.71216  -0.00040   0.00000   0.00000   0.00002  -6.71214
   Z34        4.72043   0.00086   0.00000   0.00000   0.00001   4.72044
    R1        2.93024   0.00043   0.00074  -0.00133   0.15201   3.08226
    R2        2.07241  -0.00040  -0.00109   0.00058   0.11451   2.18692
    R3        2.06721   0.00057   0.00164   0.00091   0.00229   2.06950
    R4        2.07485   0.00014   0.00036  -0.00234   0.12092   2.19577
    R5        2.84393  -0.00094  -0.00284  -0.00263  -0.00720   2.83674
    R6        2.07017  -0.00007  -0.00009   0.00156   0.10890   2.17907
    R7        2.07716  -0.00004   0.00004  -0.00177   0.10063   2.17778
    R8        2.61604   0.00135   0.00142  -0.00877   0.01107   2.62711
    R9        2.65003   0.00068   0.00162   0.00200   0.04022   2.69025
   R10        2.66604  -0.00113  -0.00146   0.01060   0.01939   2.68543
   R11        2.03547   0.00049   0.00106  -0.00083   0.04437   2.07984
   R12        2.57499   0.00021   0.00017  -0.00017  -0.00087   2.57413
   R13        1.91571   0.00076   0.00120  -0.00157   0.02269   1.93840
   R14        2.54794   0.00206   0.00233  -0.01275   0.03660   2.58455
   R15        2.03809  -0.00002   0.00012   0.00015   0.02428   2.06237
   R16        3.83700  -0.00010  -0.00076  -0.00683   0.00041   3.83741
   R17        2.91569   0.00005   0.00056   0.00508   0.00494   2.92063
   R18        2.07014   0.00109   0.00259  -0.00264   0.01016   2.08029
   R19        2.06917   0.00134   0.00348  -0.00195   0.00822   2.07738
   R20        2.06625   0.00066   0.00142  -0.00096   0.00934   2.07559
   R21        2.84695  -0.00066  -0.00178   0.00187   0.01595   2.86290
   R22        2.07368   0.00148   0.00373  -0.00248   0.01007   2.08375
   R23        2.07418   0.00137   0.00353  -0.00178   0.00796   2.08214
   R24        2.62301  -0.00265  -0.00451   0.00994   0.00892   2.63194
   R25        2.64901   0.00265   0.00486  -0.00881   0.00230   2.65132
   R26        2.66474   0.00157   0.00221  -0.00877   0.00657   2.67131
   R27        2.03252   0.00140   0.00293  -0.00335   0.00323   2.03575
   R28        2.57688  -0.00083  -0.00066   0.00566   0.00832   2.58520
   R29        1.91724   0.00026   0.00055  -0.00039   0.00025   1.91749
   R30        2.54626   0.00132   0.00226  -0.00390   0.00006   2.54631
   R31        2.03460   0.00132   0.00274  -0.00363   0.00428   2.03888
   R32        3.83134   0.00010   0.00110   0.02071   0.03885   3.87018
   R33        1.84412   0.00115   0.00201  -0.00129   0.00289   1.84701
   R34        1.84225   0.00160   0.00254  -0.00398   0.00609   1.84834
   R35        3.90717   0.00008  -0.00283  -0.03418  -0.00370   3.90347
   R36        2.07204   0.00056   0.00137   0.00023   1.68248   3.75451
   R37        2.07344   0.00044   0.00099  -0.00132   1.73204   3.80548
   R38        2.06802   0.00050   0.00105  -0.00320   1.25760   3.32562
   R39        2.91653  -0.00060  -0.00210   0.00507   0.21621   3.13274
   R40        2.07573   0.00015   0.00018  -0.00472   1.62717   3.70289
   R41        2.07570   0.00106   0.00205   0.01173   1.69453   3.77023
   R42        2.94068  -0.00020   0.00257  -0.05521   1.60487   4.54555
   R43        2.07912   0.00030   0.00058   0.02078   1.49427   3.57339
   R44        2.06941   0.00042   0.00033   0.00798   1.33784   3.40725
   R45        2.87611  -0.00286  -0.00560   0.03564   0.08245   2.95857
   R46        2.44181   0.00053   0.00040   0.01072   0.07557   2.51738
   R47        2.54020  -0.00100  -0.00124  -0.01693  -0.00578   2.53443
   R48        3.74470  -0.00011  -0.00176  -0.00398   0.03716   3.78186
   R49        1.91857  -0.00022  -0.00044   0.00203   0.06627   1.98484
   R50        1.91480   0.00066   0.00100  -0.00621   0.07488   1.98968
    A1        1.94573  -0.00003   0.00002  -0.00179   0.01945   1.96518
    A2        1.91546  -0.00005  -0.00089  -0.00565  -0.02696   1.88851
    A3        1.95500   0.00043   0.00272   0.00785   0.02267   1.97767
    A4        1.88459   0.00002   0.00009  -0.00137  -0.02079   1.86380
    A5        1.89137  -0.00022  -0.00081   0.00152   0.01275   1.90412
    A6        1.86874  -0.00016  -0.00125  -0.00075  -0.01086   1.85788
    A7        1.97653   0.00068   0.00243  -0.01558  -0.03795   1.93859
    A8        1.91346  -0.00008  -0.00031  -0.00544   0.01510   1.92855
    A9        1.91077  -0.00006   0.00054   0.01980   0.03785   1.94862
   A10        1.88925  -0.00036  -0.00191  -0.01121  -0.01837   1.87088
   A11        1.91512  -0.00036  -0.00142   0.00978  -0.01320   1.90192
   A12        1.85466   0.00015   0.00053   0.00342   0.01774   1.87240
   A13        2.30960  -0.00070  -0.00201  -0.00175  -0.01293   2.29667
   A14        2.14948  -0.00047  -0.00051   0.00583  -0.00262   2.14686
   A15        1.82409   0.00116   0.00253  -0.00417   0.01537   1.83946
   A16        1.91386  -0.00016  -0.00026   0.00174  -0.01797   1.89588
   A17        2.23379   0.00032   0.00080   0.00023   0.01038   2.24417
   A18        2.13547  -0.00016  -0.00054  -0.00228   0.00729   2.14276
   A19        1.91802  -0.00171  -0.00417   0.00343  -0.00660   1.91141
   A20        2.17920   0.00090   0.00277   0.00588   0.01982   2.19902
   A21        2.18595   0.00081   0.00139  -0.00936  -0.01330   2.17265
   A22        1.90684   0.00126   0.00347  -0.00033  -0.00462   1.90222
   A23        2.16986  -0.00077  -0.00210   0.00230  -0.00761   2.16225
   A24        2.20648  -0.00049  -0.00137  -0.00191   0.01219   2.21867
   A25        1.86197  -0.00055  -0.00156  -0.00067   0.01355   1.87552
   A26        2.20071   0.00028  -0.00496  -0.10368  -0.08740   2.11331
   A27        2.22048   0.00027   0.00652   0.10494   0.07117   2.29165
   A28        1.94576  -0.00001  -0.00043  -0.00308  -0.00260   1.94316
   A29        1.94605   0.00005  -0.00006   0.00104  -0.00190   1.94415
   A30        1.91873  -0.00046  -0.00218  -0.00705  -0.00845   1.91028
   A31        1.89876   0.00002   0.00059   0.00764   0.00716   1.90592
   A32        1.87627   0.00021   0.00112   0.00346   0.00417   1.88044
   A33        1.87559   0.00021   0.00108  -0.00176   0.00205   1.87765
   A34        1.97846  -0.00064  -0.00367  -0.00698  -0.00093   1.97753
   A35        1.90768   0.00024   0.00117   0.00547   0.00464   1.91233
   A36        1.90701   0.00026   0.00110  -0.00571  -0.01024   1.89677
   A37        1.90487   0.00016   0.00132   0.00478   0.00255   1.90742
   A38        1.90453   0.00012   0.00055  -0.00218  -0.00158   1.90295
   A39        1.85739  -0.00011  -0.00028   0.00539   0.00596   1.86335
   A40        2.31218  -0.00064  -0.00276  -0.00711  -0.00008   2.31210
   A41        2.14526   0.00026   0.00222   0.00886   0.00420   2.14946
   A42        1.82575   0.00038   0.00054  -0.00177  -0.00457   1.82118
   A43        1.91584  -0.00110  -0.00234   0.00378   0.00161   1.91745
   A44        2.23624   0.00022   0.00004  -0.00294  -0.00539   2.23084
   A45        2.13103   0.00088   0.00228  -0.00148   0.00286   2.13389
   A46        1.91055   0.00116   0.00260  -0.00331   0.00415   1.91470
   A47        2.18365  -0.00028  -0.00033   0.00314  -0.00064   2.18301
   A48        2.18898  -0.00088  -0.00227   0.00020  -0.00350   2.18548
   A49        1.91722  -0.00247  -0.00564   0.00563  -0.00189   1.91533
   A50        2.16493   0.00113   0.00280  -0.00022   0.00341   2.16834
   A51        2.20103   0.00134   0.00284  -0.00533  -0.00182   2.19921
   A52        1.85542   0.00202   0.00484  -0.00427   0.00041   1.85584
   A53        2.16684  -0.00042  -0.00230   0.01454   0.01859   2.18544
   A54        2.26082  -0.00160  -0.00253  -0.00827  -0.02317   2.23766
   A55        1.94564   0.00012   0.00082  -0.00168   0.00008   1.94572
   A56        2.07767   0.00009  -0.00128  -0.00811  -0.01401   2.06366
   A57        2.24285  -0.00018   0.00032  -0.00893  -0.00209   2.24076
   A58        1.88589  -0.00001  -0.00042   0.01280   0.06724   1.95314
   A59        1.87833   0.00024   0.00122   0.00463   0.21254   2.09088
   A60        1.94589  -0.00015  -0.00065   0.00288  -0.03620   1.90969
   A61        1.87926   0.00005  -0.00025  -0.01335   0.17069   2.04995
   A62        1.94220   0.00032   0.00208  -0.00634  -0.00421   1.93799
   A63        1.92960  -0.00044  -0.00197  -0.00057  -0.48025   1.44935
   A64        1.91791  -0.00007   0.00005  -0.01559  -0.01828   1.89963
   A65        1.89615   0.00011   0.00033  -0.07486   0.00668   1.90283
   A66        1.94512  -0.00027   0.00038   0.01617  -0.45264   1.49248
   A67        1.86304   0.00008  -0.00008   0.04759   0.04217   1.90520
   A68        1.91356   0.00021   0.00026   0.01557   0.18679   2.10034
   A69        1.92622  -0.00005  -0.00097   0.01156   0.17181   2.09804
   A70        1.89766   0.00081   0.00196  -0.00846   0.13206   2.02972
   A71        1.91355   0.00092   0.00462   0.03965   0.22290   2.13645
   A72        2.01627  -0.00197  -0.01107   0.17788  -0.29030   1.72597
   A73        1.86770  -0.00045  -0.00045  -0.04434   0.03665   1.90436
   A74        1.88479   0.00025   0.00181  -0.14486  -0.12391   1.76088
   A75        1.87830   0.00050   0.00371  -0.03766  -0.03667   1.84163
   A76        2.13453  -0.00056   0.00297  -0.05090   0.00610   2.14063
   A77        2.07688  -0.00191  -0.00733   0.06371   0.02344   2.10031
   A78        2.07174   0.00248   0.00436  -0.01358  -0.03160   2.04014
   A79        2.10852  -0.00017   0.00034  -0.01423  -0.02244   2.08608
   A80        2.11801  -0.00013  -0.00119  -0.00751  -0.03568   2.08232
   A81        2.05659   0.00031   0.00084   0.02076   0.05570   2.11229
   A82        1.92824   0.00046   0.00042  -0.02075  -0.02557   1.90267
   A83        1.93492  -0.00025   0.00059   0.12491   0.09232   2.02723
   A84        2.02609  -0.00012   0.00057  -0.06849  -0.05337   1.97272
   A85        1.89915  -0.00025  -0.00168  -0.08503  -0.06855   1.83060
   A86        2.04178  -0.00007  -0.00117   0.03671   0.04401   2.08578
   A87        1.60375   0.00010   0.00127   0.03070   0.02789   1.63164
   A88        2.81731   0.00025  -0.00356  -0.00666   0.02822   2.84552
   A89        3.55008   0.00031   0.00140   0.19160   0.12201   3.67210
    D1       -1.01554   0.00000   0.00007   0.00750  -0.02314  -1.03868
    D2        1.09631  -0.00007  -0.00096  -0.02125  -0.06097   1.03534
    D3        3.12447   0.00004  -0.00019  -0.00890  -0.00674   3.11773
    D4       -3.10270   0.00003   0.00053   0.01406   0.00824  -3.09446
    D5       -0.99085  -0.00003  -0.00050  -0.01468  -0.02959  -1.02044
    D6        1.03730   0.00007   0.00028  -0.00234   0.02464   1.06194
    D7        1.10724  -0.00001   0.00097   0.01377   0.02560   1.13284
    D8       -3.06409  -0.00007  -0.00006  -0.01498  -0.01223  -3.07632
    D9       -1.03594   0.00003   0.00071  -0.00264   0.04200  -0.99394
   D10        2.14527  -0.00011   0.00034  -0.29011  -0.19720   1.94807
   D11       -0.98978  -0.00008  -0.00056  -0.26569  -0.17909  -1.16887
   D12        0.01981  -0.00019   0.00050  -0.26507  -0.18011  -0.16030
   D13       -3.11524  -0.00016  -0.00040  -0.24065  -0.16200   3.00595
   D14       -1.99715   0.00002   0.00169  -0.26816  -0.18419  -2.18134
   D15        1.15098   0.00005   0.00078  -0.24375  -0.16608   0.98491
   D16       -3.13250   0.00000  -0.00060   0.03814   0.03088  -3.10163
   D17        0.02104   0.00007  -0.00017   0.06768   0.04778   0.06882
   D18        0.00343  -0.00003   0.00017   0.01705   0.01509   0.01852
   D19       -3.12621   0.00004   0.00061   0.04659   0.03199  -3.09421
   D20        3.13542  -0.00004  -0.00047  -0.04555  -0.03621   3.09920
   D21       -0.00059  -0.00005   0.00047  -0.03576  -0.02709  -0.02768
   D22       -0.00118  -0.00001  -0.00114  -0.02690  -0.02208  -0.02326
   D23       -3.13719  -0.00002  -0.00020  -0.01711  -0.01296   3.13304
   D24       -0.00448   0.00006   0.00086  -0.00142  -0.00318  -0.00766
   D25       -3.13947   0.00004   0.00084  -0.09207  -0.08025   3.06346
   D26        3.12596   0.00000   0.00047  -0.02897  -0.01886   3.10710
   D27       -0.00903  -0.00002   0.00045  -0.11961  -0.09593  -0.10496
   D28       -0.00160   0.00005   0.00174   0.02725   0.02073   0.01913
   D29       -3.13999  -0.00002   0.00051   0.00736   0.00804  -3.13195
   D30        3.13438   0.00006   0.00080   0.01748   0.01191  -3.13690
   D31       -0.00401  -0.00001  -0.00043  -0.00241  -0.00078  -0.00479
   D32        0.00366  -0.00006  -0.00157  -0.01571  -0.01082  -0.00716
   D33        3.13855  -0.00004  -0.00161   0.07523   0.07623  -3.06840
   D34       -3.14122   0.00000  -0.00031   0.00471   0.00234  -3.13888
   D35       -0.00633   0.00003  -0.00035   0.09566   0.08939   0.08306
   D36       -2.52705  -0.00035   0.00021  -0.09612  -0.06402  -2.59107
   D37        1.64930  -0.00018   0.00165  -0.05791  -0.01945   1.62986
   D38       -0.14931  -0.00009  -0.00053  -0.13469  -0.07784  -0.22716
   D39        0.62249  -0.00038   0.00023  -0.20453  -0.16149   0.46100
   D40       -1.48435  -0.00021   0.00167  -0.16632  -0.11691  -1.60126
   D41        3.00022  -0.00012  -0.00051  -0.24309  -0.17531   2.82491
   D42       -1.06065  -0.00002   0.00006  -0.00349  -0.00133  -1.06198
   D43        3.09351   0.00004   0.00002  -0.00886  -0.00737   3.08614
   D44        1.06746  -0.00012  -0.00093  -0.01520  -0.01133   1.05612
   D45        1.06534   0.00003   0.00047   0.00489   0.00469   1.07003
   D46       -1.06369   0.00009   0.00043  -0.00048  -0.00135  -1.06504
   D47       -3.08975  -0.00007  -0.00052  -0.00681  -0.00531  -3.09506
   D48       -3.13958   0.00003   0.00036  -0.00125   0.00058  -3.13899
   D49        1.01458   0.00008   0.00031  -0.00662  -0.00545   1.00913
   D50       -1.01148  -0.00007  -0.00063  -0.01295  -0.00942  -1.02089
   D51       -0.02979  -0.00005  -0.00060  -0.14805  -0.10845  -0.13824
   D52        3.11219  -0.00009   0.00019  -0.09300  -0.07114   3.04105
   D53        2.10080  -0.00006  -0.00064  -0.14229  -0.10125   1.99955
   D54       -1.04040  -0.00010   0.00015  -0.08724  -0.06394  -1.10434
   D55       -2.15928  -0.00003   0.00007  -0.13440  -0.09359  -2.25287
   D56        0.98270  -0.00008   0.00086  -0.07935  -0.05628   0.92642
   D57        3.14056  -0.00007   0.00188   0.06500   0.04095  -3.10168
   D58       -0.01408  -0.00005  -0.00010   0.00969   0.00634  -0.00774
   D59       -0.00136  -0.00003   0.00119   0.01724   0.00871   0.00734
   D60        3.12717  -0.00001  -0.00078  -0.03806  -0.02590   3.10128
   D61       -3.14153   0.00007  -0.00068  -0.03816  -0.02194   3.11971
   D62       -0.00362   0.00005  -0.00048  -0.02898  -0.01862  -0.02224
   D63        0.00036   0.00004  -0.00007   0.00380   0.00646   0.00682
   D64        3.13826   0.00001   0.00013   0.01298   0.00978  -3.13514
   D65        0.00188   0.00001  -0.00188  -0.03206  -0.02074  -0.01886
   D66        3.12998   0.00005  -0.00130   0.11231   0.08505  -3.06816
   D67       -3.12759   0.00000  -0.00003   0.01931   0.01166  -3.11593
   D68        0.00051   0.00004   0.00056   0.16369   0.11745   0.11796
   D69        0.00083  -0.00003  -0.00112  -0.02448  -0.02005  -0.01922
   D70        3.14020  -0.00001   0.00041   0.01454   0.00731  -3.13567
   D71       -3.13707  -0.00001  -0.00133  -0.03370  -0.02338   3.12273
   D72        0.00230   0.00001   0.00020   0.00531   0.00398   0.00628
   D73       -0.00164   0.00001   0.00181   0.03420   0.02463   0.02299
   D74       -3.12875  -0.00005   0.00118  -0.12097  -0.08583   3.06861
   D75       -3.14095   0.00000   0.00025  -0.00583  -0.00335   3.13889
   D76        0.01512  -0.00006  -0.00039  -0.16100  -0.11380  -0.09868
   D77        0.51853   0.00002  -0.00005   0.01760   0.00569   0.52423
   D78        2.64658  -0.00016  -0.00015   0.10406   0.05981   2.70638
   D79       -1.85164  -0.00023  -0.00015   0.10753   0.07025  -1.78140
   D80       -2.63986   0.00010   0.00073   0.19737   0.13529  -2.50457
   D81       -0.51181  -0.00008   0.00063   0.28383   0.18940  -0.32241
   D82        1.27315  -0.00015   0.00063   0.28731   0.19985   1.47300
   D83       -2.06450   0.00008  -0.00025  -0.02036  -0.02293  -2.08743
   D84        2.09471  -0.00017  -0.00004  -0.01797  -0.00039   2.09431
   D85        0.01083  -0.00007   0.00110  -0.05069  -0.04211  -0.03127
   D86        0.86184   0.00027  -0.00105  -0.13760  -0.10618   0.75566
   D87       -1.26214   0.00003  -0.00084  -0.13520  -0.08364  -1.34579
   D88        2.93717   0.00012   0.00030  -0.16793  -0.12536   2.81181
   D89        3.10978  -0.00004  -0.00027   0.06063   0.01876   3.12854
   D90        1.07739  -0.00016  -0.00040   0.05499  -0.02542   1.05197
   D91       -1.04859   0.00000   0.00035   0.08045  -0.00170  -1.05029
   D92       -1.06652   0.00007   0.00019   0.07457   0.07636  -0.99016
   D93       -3.09890  -0.00005   0.00006   0.06893   0.03218  -3.06672
   D94        1.05830   0.00011   0.00081   0.09438   0.05590   1.11420
   D95        1.02101   0.00005  -0.00007   0.05329   0.02716   1.04816
   D96       -1.01138  -0.00007  -0.00020   0.04765  -0.01702  -1.02840
   D97       -3.13736   0.00009   0.00055   0.07311   0.00670  -3.13066
   D98        1.08917   0.00031   0.00146   0.17568   0.27626   1.36543
   D99       -0.94725  -0.00013  -0.00173   0.21155  -0.10055  -1.04779
   D100      -3.07253  -0.00010  -0.00229   0.10293   0.02043  -3.05210
   D101      -3.06668   0.00018   0.00196   0.17740   0.05540  -3.01128
   D102       1.18009  -0.00025  -0.00124   0.21326  -0.32141   0.85868
   D103      -0.94519  -0.00023  -0.00180   0.10464  -0.20043  -1.14562
   D104      -1.01930   0.00038   0.00145   0.25171   0.47482  -0.54448
   D105      -3.05571  -0.00006  -0.00175   0.28757   0.09801  -2.95771
   D106       1.10219  -0.00003  -0.00231   0.17895   0.21898   1.32117
   D107       2.35718   0.00033   0.00027   2.29509   1.32240  -2.60361
   D108      -0.79373   0.00045   0.00194   2.19723   1.25982   0.46609
   D109      -1.79762   0.00024  -0.00330   2.29428   1.27311  -0.52451
   D110       1.33466   0.00036  -0.00163   2.19642   1.21053   2.54519
   D111       0.21310   0.00009  -0.00100   2.15046   1.24410   1.45720
   D112      -2.93780   0.00021   0.00067   2.05260   1.18152  -1.75628
   D113      -0.72228  -0.00025   0.00088   0.24851   0.19245  -0.52983
   D114       1.45701   0.00026  -0.00012   0.15710   0.13004   1.58705
   D115      -2.78472   0.00007  -0.00131   0.12980   0.11189  -2.67283
   D116       2.53977  -0.00029   0.00166   0.35665   0.25626   2.79603
   D117      -1.56412   0.00023   0.00066   0.26524   0.19385  -1.37027
   D118       0.47734   0.00003  -0.00054   0.23794   0.17570   0.65304
   D119      -3.11250  -0.00012  -0.00103   0.14582   0.09633  -3.01617
   D120       0.04210  -0.00004   0.00000   0.23691   0.15829   0.20039
   D121       0.02012  -0.00002   0.00058   0.05130   0.03744   0.05756
   D122      -3.10846   0.00006   0.00161   0.14239   0.09940  -3.00907
         Item               Value     Threshold  Converged?
 Maximum Force            0.002857     0.000450     NO 
 RMS     Force            0.000646     0.000300     NO 
 Maximum Displacement     5.010474     0.001800     NO 
 RMS     Displacement     0.821672     0.001200     NO 
 Predicted change in Energy=-3.329495D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062113    3.307786    1.827577
      2          6           0       -4.051698    3.144908    0.204704
      3          6           0       -2.680387    2.791783   -0.293518
      4          6           0       -2.177728    1.629052   -0.866292
      5          7           0       -1.574202    3.684747   -0.218276
      6          6           0       -0.458020    3.067854   -0.696903
      7          7           0       -0.788933    1.806588   -1.109531
      8          6           0        4.111994    2.286889    2.563086
      9          6           0        4.879323    1.589532    1.416979
     10          6           0        3.979319    1.117404    0.293478
     11          6           0        2.594259    1.062959    0.157734
     12          7           0        4.467582    0.564825   -0.900135
     13          6           0        3.420773    0.209446   -1.705991
     14          7           0        2.256016    0.481561   -1.085574
     15          1           0       -3.733845    2.341653    2.373563
     16          1           0       -5.089621    3.516308    2.143892
     17          1           0       -3.415055    4.196160    2.204718
     18          1           0       -4.761507    2.296335   -0.120510
     19          1           0       -4.405143    4.107382   -0.321437
     20          1           0       -2.716777    0.708108   -1.135760
     21          1           0       -1.596115    4.641981    0.149693
     22          1           0        0.526154    3.537631   -0.739068
     23          1           0        3.584141    3.183738    2.204077
     24          1           0        3.388761    1.605914    3.033912
     25          1           0        4.822100    2.604426    3.338522
     26          1           0        5.441981    0.730373    1.818418
     27          1           0        5.622474    2.293946    1.010117
     28          1           0        1.848016    1.360161    0.875583
     29          1           0        5.448951    0.447440   -1.129775
     30          1           0        3.530371   -0.243207   -2.679224
     31          8           0        0.582710    0.198911   -3.870324
     32          1           0        0.269333   -0.600517   -4.337245
     33          1           0        0.757483    0.932281   -4.493463
     34          6           0       -2.877852   -3.551913    2.497951
     35          1           0       -1.970646   -1.981883    3.309967
     36          1           0       -4.680111   -3.069347    1.740142
     37          1           0       -2.707434   -5.139645    3.237618
     38          6           0       -1.899973   -4.212074    1.333412
     39          1           0       -2.799975   -5.771919    0.561102
     40          1           0       -0.187659   -4.794456    2.175623
     41          6           0       -2.051125   -2.065903    0.257747
     42          1           0       -0.966722   -0.691995    0.973402
     43          1           0       -3.622595   -1.360532   -0.275052
     44          6           0       -1.273976   -2.400225   -1.059595
     45          8           0       -0.561011   -1.491768   -1.723657
     46          7           0       -1.237184   -3.657945   -1.523813
     47          1           0       -0.621273   -3.889699   -2.342433
     48          1           0       -1.877532   -4.380998   -1.104609
     49         30           0        0.353996    0.285515   -1.819225
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.631059   0.000000
     3  C    2.583499   1.501138   0.000000
     4  C    3.691339   2.637540   1.390208   0.000000
     5  N    3.243041   2.570666   1.423620   2.238314   0.000000
     6  C    4.406819   3.705854   2.275490   2.248609   1.362169
     7  N    4.646924   3.763502   2.283437   1.421068   2.222266
     8  C    8.270383   8.540727   7.385902   7.194024   6.482500
     9  C    9.114289   9.146144   7.843496   7.417336   6.979396
    10  C    8.474424   8.283471   6.892010   6.286182   6.139604
    11  C    7.220450   6.964586   5.569053   4.913344   4.938746
    12  N    9.365893   8.969706   7.511378   6.730072   6.833886
    13  C    8.836255   8.252607   6.774046   5.836403   6.264247
    14  N    7.509511   6.967460   5.507500   4.585075   5.067858
    15  H    1.157270   2.334566   2.902708   3.664146   3.631197
    16  H    1.095130   2.230621   3.502900   4.593698   4.238677
    17  H    1.161950   2.347446   2.958580   4.189526   3.085642
    18  H    2.303742   1.153113   2.146266   2.770806   3.477953
    19  H    2.318466   1.152434   2.169416   3.376443   2.864174
    20  H    4.165288   3.084939   2.247753   1.100602   3.317775
    21  H    3.267494   2.876480   2.189821   3.232374   1.025757
    22  H    5.262384   4.690593   3.322155   3.312075   2.168954
    23  H    7.656523   7.893354   6.755437   6.711434   5.720778
    24  H    7.737386   8.107611   7.022296   6.796906   6.287231
    25  H    9.039188   9.426411   8.337513   8.223710   7.398012
    26  H    9.847383   9.927940   8.641907   8.128670   7.880563
    27  H    9.771763   9.744867   8.419312   8.050227   7.432054
    28  H    6.295170   6.200164   4.891092   4.394662   4.279230
    29  H   10.362811   9.965917   8.501848   7.722167   7.786891
    30  H    9.516649   8.791139   7.312747   6.274908   6.895052
    31  O    7.981576   6.838310   5.492206   4.323139   5.490062
    32  H    8.487714   7.302659   6.046510   4.796520   6.223184
    33  H    8.296209   7.077903   5.737268   4.717767   5.593751
    34  C    6.993379   7.175257   6.933525   6.216969   7.838791
    35  H    5.878122   6.344874   6.023016   5.524751   6.687029
    36  H    6.407604   6.431908   6.518244   5.927088   7.687643
    37  H    8.670783   8.924094   8.682005   7.933344   9.544492
    38  C    7.840111   7.747844   7.232562   6.247768   8.054418
    39  H    9.254080   9.011306   8.607071   7.563004   9.567575
    40  H    8.987706   9.047034   8.358311   7.380723   8.919088
    41  C    5.948527   5.581904   4.929196   3.864219   5.789993
    42  H    5.129260   4.982950   4.083924   3.199729   4.576570
    43  H    5.138815   4.551186   4.257912   3.372658   5.445547
    44  C    6.977884   6.329510   5.433398   4.133910   6.150190
    45  O    6.921322   6.115737   4.988573   3.617785   5.485347
    46  N    8.230033   7.562279   6.722755   5.410110   7.465462
    47  H    9.001786   8.230517   7.285616   5.920993   7.924162
    48  H    8.513959   7.942327   7.263003   6.022260   8.119965
    49  Zn   6.475748   5.628726   4.220977   3.020398   4.223241
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.367684   0.000000
     8  C    5.667668   6.143117   0.000000
     9  C    5.927998   6.209630   1.545529   0.000000
    10  C    4.947230   5.017932   2.556641   1.514981   0.000000
    11  C    3.750521   3.688486   3.096327   2.661672   1.392761
    12  N    5.528835   5.405255   3.884050   2.566822   1.403018
    13  C    4.922783   4.541834   4.797767   3.712809   2.265886
    14  N    3.769081   3.320842   4.473989   3.791057   2.296923
    15  H    4.548205   4.592466   7.848319   8.698702   8.081983
    16  H    5.451877   5.657192   9.292842  10.179426   9.561613
    17  H    4.293780   4.857038   7.773687   8.729935   8.234583
    18  H    4.409929   4.123027   9.270425   9.788209   8.829683
    19  H    4.098949   4.357949   9.174764   9.775632   8.922853
    20  H    3.295904   2.218992   7.925031   8.061894   6.859151
    21  H    2.118929   3.205720   6.629738   7.270128   6.597634
    22  H    1.091360   2.205268   5.032576   5.233900   4.341428
    23  H    4.976764   5.656882   1.100843   2.199661   2.841881
    24  H    5.554635   5.887403   1.099304   2.199208   2.845589
    25  H    6.661763   7.204541   1.098354   2.173846   3.491962
    26  H    6.826468   6.968172   2.178563   1.102675   2.148165
    27  H    6.362803   6.770271   2.166406   1.101821   2.144243
    28  H    3.272114   3.330687   2.971882   3.087806   2.222663
    29  H    6.476593   6.384269   4.336847   2.848650   2.152747
    30  H    5.549773   5.032095   5.849912   4.685881   3.299966
    31  O    4.402789   3.476781   7.629171   6.953437   5.451407
    32  H    5.219011   4.163199   8.409383   7.691517   6.177285
    33  H    4.522387   3.821886   7.929854   7.235667   5.773154
    34  C    7.738476   6.789038   9.107898   9.368924   8.583882
    35  H    6.621397   5.939774   7.468517   7.953646   7.355737
    36  H    7.837761   6.858326  10.328001  10.639191   9.726637
    37  H    9.375680   8.415967  10.105098  10.303177   9.619319
    38  C    7.694073   6.589891   8.938252   8.923255   8.003179
    39  H    9.230868   8.016799  10.804057  10.672166   9.669190
    40  H    8.374988   7.397806   8.293526   8.185667   7.473705
    41  C    5.459377   4.296366   7.889576   7.920678   6.819162
    42  H    4.145499   3.257780   6.098705   6.291135   5.310325
    43  H    5.459222   4.330894   9.010137   9.156881   8.015766
    44  C    5.540507   4.234977   8.006343   7.740457   6.465418
    45  O    4.674931   3.362774   7.381827   6.996802   5.611703
    46  N    6.821088   5.498515   8.980952   8.578808   7.301946
    47  H    7.151361   5.830595   9.198813   8.626222   7.292774
    48  H    7.593855   6.282618   9.684374   9.362731   8.154126
    49  Zn   3.108116   2.030669   6.110049   5.714199   4.277677
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208295   0.000000
    13  C    2.210223   1.368030   0.000000
    14  N    1.413594   2.220888   1.347450   0.000000
    15  H    6.825676   9.007643   8.507505   7.162682   0.000000
    16  H    8.306970  10.455500   9.908771   8.578900   1.808505
    17  H    7.079474   9.217521   8.827009   7.535604   1.889268
    18  H    7.463639   9.422421   8.591773   7.312344   2.697878
    19  H    7.647859   9.571304   8.851885   7.622436   3.291120
    20  H    5.477787   7.189650   6.184121   4.978204   4.002281
    21  H    5.510779   7.381989   6.946949   5.802921   3.847986
    22  H    3.347434   4.939471   4.515593   3.528747   5.409846
    23  H    3.108872   4.156357   4.915459   4.459538   7.368226
    24  H    3.032892   4.210041   4.941440   4.417856   7.190890
    25  H    4.178134   4.717189   5.757322   5.537505   8.614197
    26  H    3.313308   2.892645   4.096109   4.318038   9.332749
    27  H    3.378162   2.823597   4.070611   4.360011   9.455262
    28  H    1.077271   3.263106   3.234538   2.187359   5.862120
    29  H    3.191522   1.014692   2.121832   3.193423  10.009254
    30  H    3.260476   2.167126   1.078929   2.165407   9.218514
    31  O    4.584557   4.903891   3.569181   3.261085   7.887339
    32  H    5.327032   5.549508   4.184628   3.961208   8.349656
    33  H    5.002445   5.178017   3.922449   3.749994   8.325528
    34  C    7.531113   9.080194   8.455391   7.447629   5.956704
    35  H    6.328190   8.103176   7.683044   6.576778   4.762215
    36  H    8.514483  10.191102   9.394182   8.288757   5.529518
    37  H    8.721579  10.056980   9.518770   8.655853   7.600654
    38  C    7.028962   8.267603   7.556332   6.719669   6.884500
    39  H    8.716423   9.752278   8.922676   8.208569   8.365835
    40  H    6.791189   7.736500   7.288809   6.666581   7.971115
    41  C    5.601729   7.124251   6.243008   5.181269   5.170568
    42  H    4.052871   5.883995   5.219374   4.000332   4.338253
    43  H    6.686545   8.339586   7.356729   6.213560   4.553430
    44  C    5.332802   6.463933   5.410072   4.556996   6.350035
    45  O    4.474593   5.494953   4.330017   3.498116   6.445867
    46  N    6.308287   7.124964   6.056936   5.434152   7.577469
    47  H    6.412433   6.915160   5.791907   5.382044   8.411806
    48  H    7.157310   8.047573   7.036041   6.382089   7.793434
    49  Zn   3.087323   4.224255   3.069809   2.048013   6.206257
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.808334   0.000000
    18  H    2.592973   3.290738   0.000000
    19  H    2.625972   2.714704   1.856680   0.000000
    20  H    4.926712   4.879846   2.781028   3.881851   0.000000
    21  H    4.177147   2.780364   3.949021   2.897999   4.287613
    22  H    6.312594   4.963131   5.466515   4.981639   4.322056
    23  H    8.680344   7.072040   8.708675   8.429710   7.548829
    24  H    8.736401   7.327268   8.766637   8.846505   7.447806
    25  H   10.025013   8.465805  10.193397  10.039731   8.969386
    26  H   10.898716   9.518824  10.503468  10.627748   8.677154
    27  H   10.841061   9.312488  10.445352  10.276902   8.755729
    28  H    7.374848   6.124493   6.749401   6.934125   5.030707
    29  H   11.454097  10.185399  10.425472  10.542854   8.169890
    30  H   10.568853   9.581222   9.041655   9.351961   6.504932
    31  O    8.907932   8.298570   6.857182   7.262880   4.315522
    32  H    9.363321   8.909552   7.175093   7.755112   4.569339
    33  H    9.215221   8.539825   7.172350   7.357974   4.836828
    34  C    7.414649   7.772208   6.678809   8.303395   5.601570
    35  H    6.427895   6.440195   6.153066   7.496201   5.249501
    36  H    6.610716   7.389438   5.679718   7.472025   5.137574
    37  H    9.044146   9.419389   8.413682  10.052692   7.302243
    38  C    8.399917   8.587960   7.256834   8.844646   5.565265
    39  H    9.696332  10.121384   8.331202  10.047688   6.699032
    40  H    9.648784   9.552388   8.744805  10.161949   6.902167
    41  C    6.629561   6.698092   5.149598   6.632217   3.174916
    42  H    6.006509   5.603975   4.952488   6.044284   3.077588
    43  H    5.637998   6.088446   3.833234   5.523823   2.416733
    44  C    7.734781   7.665003   5.924730   7.259341   3.427713
    45  O    7.781199   7.478651   5.879113   6.934988   3.135667
    46  N    8.931026   8.962814   7.059996   8.472424   4.626251
    47  H    9.743828   9.688288   7.768236   9.074988   5.194904
    48  H    9.123470   9.321119   7.339791   8.891275   5.157936
    49  Zn   7.468419   6.759513   5.753034   6.284858   3.174171
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.552158   0.000000
    23  H    5.760383   4.258946   0.000000
    24  H    6.510408   5.114824   1.793412   0.000000
    25  H    7.450754   5.996062   1.776263   1.773209   0.000000
    26  H    8.223145   6.211827   3.101500   2.541596   2.491393
    27  H    7.639478   5.529818   2.524296   3.091700   2.481626
    28  H    4.812411   3.015924   2.846833   2.663207   4.057023
    29  H    8.298444   5.825450   4.698873   4.787769   5.001120
    30  H    7.625529   5.204254   5.966026   6.006598   6.781654
    31  O    6.375632   4.577665   7.403791   7.584329   8.702091
    32  H    7.148168   5.489728   8.252117   8.302598   9.482444
    33  H    6.392198   4.575680   7.610262   8.002423   8.980933
    34  C    8.619575   8.504539   9.338775   8.133934   9.894257
    35  H    7.348685   7.286544   7.665657   6.455365   8.196123
    36  H    8.456071   8.769484  10.373725   9.414808  11.182063
    37  H   10.317486  10.077959  10.484791   9.094376  10.801606
    38  C    8.937998   8.380883   9.248330   8.044340   9.781175
    39  H   10.491323   9.971023  11.120257   9.942217  11.660757
    40  H    9.753690   8.855993   8.824900   7.381882   9.010741
    41  C    6.724166   6.247847   7.943749   7.126127   8.862525
    42  H    5.433776   4.801142   6.102968   5.338195   7.068992
    43  H    6.349582   6.435793   8.873191   8.301094  10.004583
    44  C    7.152539   6.212998   8.089097   7.385599   9.030620
    45  O    6.496442   5.238912   7.380361   6.915981   8.448806
    46  N    8.474563   7.449933   9.162476   8.359452   9.978703
    47  H    8.941508   7.684569   9.401583   8.671056  10.201823
    48  H    9.114088   8.283478   9.899621   8.983558  10.650005
    49  Zn   5.163174   3.431128   5.917811   5.874197   7.207194
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.769375   0.000000
    28  H    3.768575   3.890577   0.000000
    29  H    2.961746   2.831754   4.221523   0.000000
    30  H    4.983061   4.942193   4.247088   2.561003   0.000000
    31  O    7.500450   7.321687   5.047092   5.590410   3.209812
    32  H    8.149831   8.101131   5.788789   6.181790   3.675741
    33  H    7.862896   7.470720   5.495362   5.793042   3.515984
    34  C    9.381864  10.423208   7.006738   9.924257   8.877838
    35  H    8.032938   9.012630   5.628291   8.981277   8.315923
    36  H   10.812066  11.637917   7.936274  11.099645   9.743197
    37  H   10.143186  11.384526   8.281233  10.808158   9.894157
    38  C    8.863820   9.950881   6.731035   9.043509   7.832100
    39  H   10.573103  11.670366   8.518761  10.468251   9.007755
    40  H    7.895833   9.239128   6.611609   8.377022   7.622804
    41  C    8.148711   8.857678   5.227134   8.030769   6.565144
    42  H    6.618812   7.234273   3.484776   6.847082   5.810932
    43  H    9.535253  10.023881   6.217212   9.289363   7.628459
    44  C    7.949068   8.595346   5.256639   7.301498   5.509780
    45  O    7.315744   7.748589   4.548951   6.342938   4.383083
    46  N    8.662511   9.428718   6.360577   7.855817   5.977039
    47  H    8.684515   9.405394   6.634308   7.558368   5.535926
    48  H    9.393906  10.260459   7.124729   8.774497   6.989001
    49  Zn   6.270402   6.308394   3.263273   5.143941   3.332942
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977397   0.000000
    33  H    0.978101   1.616219   0.000000
    34  C    8.160827   8.083033   9.066616   0.000000
    35  H    7.926668   8.087369   8.765190   1.986804   0.000000
    36  H    8.357997   8.217467   9.189031   2.013773   3.314835
    37  H    9.478822   9.318980  10.423223   1.759842   3.243386
    38  C    7.259433   7.064389   8.214557   1.657773   2.980858
    39  H    8.168898   7.756150   9.118686   2.947181   4.754831
    40  H    7.879127   7.759859   8.841126   2.980763   3.518003
    41  C    5.395130   5.352181   6.281034   2.812511   3.054436
    42  H    5.162957   5.453364   5.958000   3.762420   2.851528
    43  H    5.748254   5.676807   6.499005   3.611972   3.995920
    44  C    4.254760   4.045212   5.198449   4.068776   4.444483
    45  O    2.962207   2.883513   3.909766   5.237740   5.250205
    46  N    4.867593   4.419599   5.819596   4.344838   5.168421
    47  H    4.527776   3.948566   5.457050   5.351221   6.116387
    48  H    5.888763   5.417657   6.830708   3.829681   5.025226
    49  Zn   2.065627   2.670701   2.780765   6.618815   6.070722
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.228007   0.000000
    38  C    3.033220   2.266800   0.000000
    39  H    3.496991   2.751741   1.959486   0.000000
    40  H    4.831953   2.756131   1.995121   3.222780   0.000000
    41  C    3.180560   4.331082   2.405401   3.793067   3.820439
    42  H    4.475372   5.285674   3.659443   5.416313   4.345395
    43  H    2.845944   5.240045   3.699442   4.564668   5.440259
    44  C    4.459598   5.293890   3.066130   4.040254   4.168820
    45  O    5.608355   6.521380   4.305642   5.343480   5.123623
    46  N    4.780543   5.198875   2.984977   3.355305   4.009861
    47  H    5.815029   6.086987   3.905232   4.089011   4.628113
    48  H    4.203270   4.485445   2.443969   2.357998   3.713022
    49  Zn   7.019005   8.023490   5.936987   7.232289   6.485237
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.890956   0.000000
    43  H    1.803037   3.009857   0.000000
    44  C    1.565606   2.673113   2.685606   0.000000
    45  O    2.544805   2.842246   3.389539   1.332138   0.000000
    46  N    2.524095   3.886656   3.539448   1.341160   2.278041
    47  H    3.483051   4.619459   4.436066   2.071286   2.477214
    48  H    2.691805   4.330871   3.585613   2.071175   3.234826
    49  Zn   3.953174   3.240153   4.572442   3.231181   2.001276
                   46         47         48         49
    46  N    0.000000
    47  H    1.050331   0.000000
    48  H    1.052893   1.830784   0.000000
    49  Zn   4.262628   4.319411   5.221756   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.181653   -4.262557    1.503030
      2          6           0        3.122405   -3.878828   -0.081140
      3          6           0        1.889251   -3.083677   -0.398129
      4          6           0        1.719003   -1.757900   -0.780242
      5          7           0        0.575278   -3.625760   -0.318675
      6          6           0       -0.335530   -2.655907   -0.610772
      7          7           0        0.327750   -1.496568   -0.904966
      8          6           0       -4.266663   -1.067511    3.150298
      9          6           0       -4.861145   -0.027693    2.173553
     10          6           0       -3.930991    0.320224    1.029466
     11          6           0       -2.602406   -0.003929    0.765706
     12          7           0       -4.304996    1.149842   -0.038389
     13          6           0       -3.250278    1.300912   -0.896442
     14          7           0       -2.182810    0.624411   -0.429022
     15          1           0        3.186782   -3.328922    2.186824
     16          1           0        4.118782   -4.797232    1.690706
     17          1           0        2.324937   -4.973227    1.836368
     18          1           0        4.030316   -3.231027   -0.373920
     19          1           0        3.143555   -4.818935   -0.747365
     20          1           0        2.488817   -1.000578   -0.992784
     21          1           0        0.335535   -4.591095   -0.068017
     22          1           0       -1.415221   -2.815065   -0.610308
     23          1           0       -4.049800   -2.018392    2.639758
     24          1           0       -3.347666   -0.693478    3.623597
     25          1           0       -4.990985   -1.274407    3.949631
     26          1           0       -5.119780    0.891447    2.725079
     27          1           0       -5.802217   -0.427198    1.762715
     28          1           0       -1.935551   -0.598538    1.367585
     29          1           0       -5.219845    1.572854   -0.155479
     30          1           0       -3.279510    1.897123   -1.795200
     31          8           0       -0.671006    0.803915   -3.312926
     32          1           0       -0.164115    1.537844   -3.712569
     33          1           0       -1.091667    0.245132   -3.996656
     34          6           0        4.118772    2.486758    3.076530
     35          1           0        2.838778    1.143146    3.786256
     36          1           0        5.649201    1.621187    2.094769
     37          1           0        4.469631    3.937887    4.008285
     38          6           0        3.311439    3.553875    2.097916
     39          1           0        4.583939    4.884344    1.426962
     40          1           0        1.901320    4.476703    3.165839
     41          6           0        2.757099    1.625501    0.771253
     42          1           0        1.360291    0.531813    1.425842
     43          1           0        4.015173    0.583031    0.008725
     44          6           0        2.035751    2.347716   -0.415837
     45          8           0        1.047754    1.781972   -1.107493
     46          7           0        2.344280    3.615675   -0.725356
     47          1           0        1.776315    4.125129   -1.447207
     48          1           0        3.193575    4.060431   -0.290073
     49         30           0       -0.355375    0.370594   -1.318077
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1930432      0.1500806      0.1204539
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1876.0169120566 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12268 LenP2D=   46734.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997770    0.053386   -0.007770    0.039303 Ang=   7.65 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     4 forward-backward iterations
 SCF Done:  E(RB3LYP) =  -1038.10238155     A.U. after   18 cycles
            NFock= 18  Conv=0.36D-08     -V/T= 1.9620
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12268 LenP2D=   46734.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.015877999    0.001407439    0.006809255
      3        6           0.006057087    0.004544525   -0.003275751
      4        6           0.003598842    0.005422384   -0.000654520
      5        7          -0.007234752   -0.002724325    0.003785279
      6        6          -0.002531108   -0.012925783   -0.006365067
      7        7           0.000316850    0.006581779    0.002141748
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001545575    0.000952030   -0.003452442
     10        6          -0.004895167   -0.001467051    0.002395767
     11        6           0.003920593   -0.001871639    0.001777803
     12        7          -0.001580757    0.000283010   -0.002684130
     13        6           0.002656062   -0.003327909    0.001391828
     14        7           0.001384164    0.005574010    0.000630906
     15        1          -0.006213269    0.027851149   -0.019579790
     16        1          -0.000540242    0.000623292    0.000126414
     17        1          -0.016787274   -0.027959719   -0.014395767
     18        1           0.017034988    0.025479563    0.011979284
     19        1           0.005751815   -0.024393606    0.017978106
     20        1           0.008865175    0.012957882    0.005174498
     21        1          -0.002346918   -0.009387121   -0.002821087
     22        1          -0.007544314   -0.005592054   -0.000785033
     23        1           0.000896112   -0.002313799    0.001144829
     24        1           0.000658575    0.001495867   -0.000451727
     25        1          -0.001965683   -0.000548772   -0.001552303
     26        1          -0.001241402    0.001566681   -0.001042656
     27        1          -0.000289286   -0.001752044    0.000102340
     28        1          -0.000345829    0.000460712   -0.000415307
     29        1           0.000011305    0.000237190   -0.000318224
     30        1           0.000391336    0.000452223    0.000375960
     31        8          -0.001991495    0.000833975   -0.001041454
     32        1           0.000128774   -0.000183748   -0.000263078
     33        1           0.000227882   -0.001014151    0.001130756
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.032426284   -0.056040503   -0.024860656
     36        1           0.058773745   -0.017445666    0.027908686
     37        1          -0.015891567    0.065963970   -0.015471411
     38        6          -0.037276850    0.020584339    0.048741263
     39        1           0.030165403    0.052565645    0.021477806
     40        1          -0.053192381    0.020905499   -0.031252131
     41        6           0.006239451    0.027491397   -0.022420528
     42        1          -0.044098627   -0.051900034   -0.024640973
     43        1           0.066178621   -0.031351461    0.025438629
     44        6           0.015388964    0.038463073   -0.007489544
     45        8          -0.011515695   -0.014353765    0.013381907
     46        7          -0.010732403   -0.022551634   -0.007295588
     47        1          -0.019427116    0.004674675    0.020328040
     48        1           0.023483174    0.016283154   -0.011207769
     49       30           0.000913891   -0.003133610    0.006002973
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.066178621 RMS     0.018435335

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.077461437 RMS     0.015076692
 Search for a local minimum.
 Step number  48 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   48   46
 DE=  9.89D-01 DEPred=-3.33D+00 R=-2.97D-01
 Trust test=-2.97D-01 RLast= 5.58D+00 DXMaxT set to 4.46D-01
 ITU= -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.99974.
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 1 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 2 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 3 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 4 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 5 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 6 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 7 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 8 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry= 9 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.30001388 RMS(Int)=  0.31223614
 Iteration  2 RMS(Cart)=  0.18003112 RMS(Int)=  0.27509279
 Iteration  3 RMS(Cart)=  0.13435775 RMS(Int)=  0.23727596
 Iteration  4 RMS(Cart)=  0.14223248 RMS(Int)=  0.20045676
 Iteration  5 RMS(Cart)=  0.13931731 RMS(Int)=  0.16671653
 Iteration  6 RMS(Cart)=  0.12195654 RMS(Int)=  0.13593549
 Iteration  7 RMS(Cart)=  0.05466740 RMS(Int)=  0.10266806
 Iteration  8 RMS(Cart)=  0.05723935 RMS(Int)=  0.07071147
 Iteration  9 RMS(Cart)=  0.05341660 RMS(Int)=  0.04174708
 Iteration 10 RMS(Cart)=  0.04713702 RMS(Int)=  0.01632566
 Iteration 11 RMS(Cart)=  0.01635092 RMS(Int)=  0.00003624
 New curvilinear step failed, DQL= 9.82D-05 SP=-3.46D-03.
 ITry=10 IFail=1 DXMaxC= 4.97D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.19299466 RMS(Int)=  0.28405994 XScale=  5.96346199
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.19211996 RMS(Int)=  0.25587034 XScale=  3.48762181
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.19354670 RMS(Int)=  0.24968390 XScale=  2.52044199
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.21362227 RMS(Int)=  0.24543847 XScale=  1.88369179
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.33115728 RMS(Int)=  0.20118978 XScale=  1.29539921
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.36135776 RMS(Int)=  0.12360166 XScale=  0.82444819
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.07227155 RMS(Int)=  0.16143122 XScale=  1.18437906
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.08719197 RMS(Int)=  0.11546131 XScale=  1.04921991
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.11501311 RMS(Int)=  0.08299525 XScale=  0.88723644
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.06900786 RMS(Int)=  0.08710511 XScale=  0.94912360
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.01380157 RMS(Int)=  0.10829351 XScale=  1.02872985
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.01432478 RMS(Int)=  0.10128476 XScale=  1.00774077
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.01490178 RMS(Int)=  0.09460221 XScale=  0.98625839
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.01370964 RMS(Int)=  0.09510121 XScale=  0.98796776
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00274193 RMS(Int)=  0.09998604 XScale=  1.00377063
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00276219 RMS(Int)=  0.09869973 XScale=  0.99978373
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00278283 RMS(Int)=  0.09742725 XScale=  0.99578014
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00273830 RMS(Int)=  0.09744736 XScale=  0.99584413
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00054766 RMS(Int)=  0.09844676 XScale=  0.99899522
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00010953 RMS(Int)=  0.09864904 XScale=  0.99962600
 RedQX1 iteration     9 Try  2 RMS(Cart)=  0.00010956 RMS(Int)=  0.09859836 XScale=  0.99946825
 RedQX1 iteration     9 Try  3 RMS(Cart)=  0.00010960 RMS(Int)=  0.09854771 XScale=  0.99931047
 RedQX1 iteration     9 Try  4 RMS(Cart)=  0.00010963 RMS(Int)=  0.09849709 XScale=  0.99915267
 RedQX1 iteration     9 Try  5 RMS(Cart)=  0.00010966 RMS(Int)=  0.09844648 XScale=  0.99899484
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00010952 RMS(Int)=  0.09844655 XScale=  0.99899504
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00002190 RMS(Int)=  0.09848697 XScale=  0.99912114
 RedQX1 iteration    11 Try  2 RMS(Cart)=  0.00002191 RMS(Int)=  0.09847686 XScale=  0.99908962
 RedQX1 iteration    11 Try  3 RMS(Cart)=  0.00002191 RMS(Int)=  0.09846675 XScale=  0.99905809
 RedQX1 iteration    11 Try  4 RMS(Cart)=  0.00002191 RMS(Int)=  0.09845664 XScale=  0.99902656
 RedQX1 iteration    11 Try  5 RMS(Cart)=  0.00002191 RMS(Int)=  0.09844653 XScale=  0.99899503
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00002190 RMS(Int)=  0.09844654 XScale=  0.99899504
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000438 RMS(Int)=  0.09845462 XScale=  0.99902025
 RedQX1 iteration    13 Try  2 RMS(Cart)=  0.00000438 RMS(Int)=  0.09845260 XScale=  0.99901395
 RedQX1 iteration    13 Try  3 RMS(Cart)=  0.00000438 RMS(Int)=  0.09845058 XScale=  0.99900764
 RedQX1 iteration    13 Try  4 RMS(Cart)=  0.00000438 RMS(Int)=  0.09844856 XScale=  0.99900134
 RedQX1 iteration    13 Try  5 RMS(Cart)=  0.00000438 RMS(Int)=  0.09844654 XScale=  0.99899504
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000438 RMS(Int)=  0.09844654 XScale=  0.99899504
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000088 RMS(Int)=  0.09844815 XScale=  0.99900008
 RedQX1 iteration    15 Try  2 RMS(Cart)=  0.00000088 RMS(Int)=  0.09844775 XScale=  0.99899882
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000088 RMS(Int)=  0.09844775 XScale=  0.99899882
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000018 RMS(Int)=  0.09844807 XScale=  0.99899983
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.09844814 XScale=  0.99900003
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00054200 RMS(Int)=  0.00065985 XScale=  4.12639313
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00056593 RMS(Int)=  0.00053833 XScale=  2.09503132
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00061060 RMS(Int)=  0.00045813 XScale=  1.41735501
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00069747 RMS(Int)=  0.00043385 XScale=  1.08025479
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00093223 RMS(Int)=  0.00044066 XScale=  0.89209900
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00018645 RMS(Int)=  0.00042444 XScale=  1.04106291
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00020144 RMS(Int)=  0.00040608 XScale=  1.01168890
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00022949 RMS(Int)=  0.00036732 XScale=  0.99595536
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00013769 RMS(Int)=  0.00038162 XScale=  1.00314780
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00015623 RMS(Int)=  0.00034228 XScale=  1.00205455
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00019253 RMS(Int)=  0.00028055 XScale=  1.00906381
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00027741 RMS(Int)=  0.00021546 XScale=  1.01197595
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00056666 RMS(Int)=  0.00045783 XScale=  0.88839225
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00011333 RMS(Int)=  0.00022103 XScale=  1.00589157
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00013843 RMS(Int)=  0.00026585 XScale=  0.98547787
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00011074 RMS(Int)=  0.00025379 XScale=  0.99087557
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00002215 RMS(Int)=  0.00022527 XScale=  1.00377547
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00002288 RMS(Int)=  0.00023076 XScale=  1.00120373
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00002366 RMS(Int)=  0.00023754 XScale=  0.99814479
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00002176 RMS(Int)=  0.00023695 XScale=  0.99840804
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00000435 RMS(Int)=  0.00023191 XScale=  1.00067896
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67628  -0.01570   0.00010   0.00000   0.00024  -7.67604
    Y1        6.25081   0.00247  -0.00010   0.00000  -0.00036   6.25045
    Z1        3.45362   0.00162   0.00002   0.00000   0.00005   3.45367
    X8        7.77054  -0.00079   0.00005   0.00000   0.00026   7.77081
    Y8        4.32159  -0.00018   0.00012   0.00000   0.00040   4.32199
    Z8        4.84353  -0.00046  -0.00001   0.00000  -0.00001   4.84352
   X34       -5.43835  -0.02796  -0.00015   0.00000  -0.00051  -5.43886
   Y34       -6.71214   0.04913  -0.00002   0.00000  -0.00004  -6.71218
   Z34        4.72044   0.01532  -0.00001   0.00000  -0.00004   4.72041
    R1        3.08226  -0.03544  -0.15106   0.00000  -0.08328   2.99898
    R2        2.18692  -0.03425  -0.11584   0.00000  -0.07603   2.11089
    R3        2.06950   0.00066  -0.00026   0.00000  -0.00201   2.06748
    R4        2.19577  -0.03540  -0.12044   0.00000  -0.07633   2.11944
    R5        2.83674   0.00141   0.00368   0.00000   0.00665   2.84339
    R6        2.17907  -0.03261  -0.10899   0.00000  -0.07059   2.10848
    R7        2.17778  -0.03034  -0.10055   0.00000  -0.06654   2.11125
    R8        2.62711  -0.00705  -0.00931   0.00000   0.00736   2.63447
    R9        2.69025  -0.01634  -0.03820   0.00000  -0.02625   2.66400
   R10        2.68543  -0.00866  -0.02118   0.00000  -0.01280   2.67263
   R11        2.07984  -0.01645  -0.04305   0.00000  -0.02553   2.05430
   R12        2.57413   0.00147   0.00108   0.00000  -0.00252   2.57160
   R13        1.93840  -0.00972  -0.02120   0.00000  -0.01080   1.92760
   R14        2.58455  -0.01932  -0.03371   0.00000  -0.01443   2.57012
   R15        2.06237  -0.00918  -0.02413   0.00000  -0.01615   2.04622
   R16        3.83741   0.00002  -0.00135   0.00000   0.00508   3.84249
   R17        2.92063  -0.00102  -0.00424   0.00000  -0.00959   2.91103
   R18        2.08029  -0.00269  -0.00695   0.00000  -0.00059   2.07970
   R19        2.07738  -0.00155  -0.00391   0.00000  -0.00144   2.07594
   R20        2.07559  -0.00253  -0.00759   0.00000  -0.00300   2.07259
   R21        2.86290  -0.00523  -0.01814   0.00000  -0.01592   2.84698
   R22        2.08375  -0.00223  -0.00546   0.00000   0.00080   2.08455
   R23        2.08214  -0.00135  -0.00360   0.00000  -0.00026   2.08188
   R24        2.63194  -0.00583  -0.01450   0.00000  -0.01763   2.61431
   R25        2.65132   0.00052   0.00370   0.00000   0.00551   2.65683
   R26        2.67131  -0.00241  -0.00383   0.00000  -0.00454   2.66676
   R27        2.03575   0.00009   0.00040   0.00000   0.00136   2.03711
   R28        2.58520  -0.00456  -0.00914   0.00000  -0.00373   2.58147
   R29        1.91749   0.00006   0.00043   0.00000   0.00050   1.91799
   R30        2.54631   0.00061   0.00274   0.00000   0.00358   2.54989
   R31        2.03888  -0.00049  -0.00089   0.00000   0.00173   2.04061
   R32        3.87018  -0.00169  -0.03747   0.00000  -0.02991   3.84027
   R33        1.84701   0.00023  -0.00041   0.00000   0.00105   1.84806
   R34        1.84834  -0.00144  -0.00295   0.00000  -0.00031   1.84803
   R35        3.90347   0.00001   0.00020   0.00000   0.00791   3.91138
   R36        3.75451  -0.06925  -1.68034   0.00000  -1.20237   2.55215
   R37        3.80548  -0.06728  -1.73036   0.00000  -1.31501   2.49047
   R38        3.32562  -0.06755  -1.25597   0.00000  -0.96991   2.35571
   R39        3.13274  -0.06471  -0.21874   0.00000  -0.10761   3.02513
   R40        3.70289  -0.06417  -1.62652   0.00000  -1.16846   2.53444
   R41        3.77023  -0.06495  -1.69154   0.00000  -1.34634   2.42389
   R42        4.54555  -0.02973  -1.60127   0.00000  -1.13318   3.41237
   R43        3.57339  -0.07232  -1.49316   0.00000  -1.21368   2.35970
   R44        3.40725  -0.07746  -1.33707   0.00000  -1.12668   2.28057
   R45        2.95857  -0.01587  -0.08936   0.00000  -0.07608   2.88249
   R46        2.51738  -0.02869  -0.07505   0.00000  -0.05846   2.45892
   R47        2.53443   0.00068   0.00425   0.00000   0.01460   2.54902
   R48        3.78186  -0.00557  -0.03933   0.00000  -0.03145   3.75042
   R49        1.98484  -0.02827  -0.06680   0.00000  -0.05733   1.92751
   R50        1.98968  -0.02993  -0.07363   0.00000  -0.04896   1.94071
    A1        1.96518  -0.00522  -0.01942   0.00000  -0.01161   1.95357
    A2        1.88851   0.00263   0.02585   0.00000   0.02509   1.91359
    A3        1.97767  -0.00446  -0.01931   0.00000  -0.01639   1.96128
    A4        1.86380   0.00290   0.02089   0.00000   0.00786   1.87166
    A5        1.90412   0.00282  -0.01375   0.00000  -0.00637   1.89775
    A6        1.85788   0.00217   0.00931   0.00000   0.00372   1.86160
    A7        1.93859   0.00455   0.04095   0.00000   0.05261   1.99119
    A8        1.92855  -0.00394  -0.01548   0.00000  -0.01097   1.91758
    A9        1.94862  -0.00487  -0.03718   0.00000  -0.03670   1.91192
   A10        1.87088   0.00137   0.01600   0.00000   0.00642   1.87730
   A11        1.90192   0.00222   0.01144   0.00000  -0.00633   1.89560
   A12        1.87240   0.00085  -0.01707   0.00000  -0.00652   1.86587
   A13        2.29667   0.00294   0.01044   0.00000   0.01476   2.31143
   A14        2.14686   0.00294   0.00199   0.00000  -0.00868   2.13818
   A15        1.83946  -0.00589  -0.01224   0.00000  -0.00588   1.83357
   A16        1.89588   0.00791   0.01764   0.00000   0.00900   1.90488
   A17        2.24417  -0.00330  -0.00939   0.00000  -0.00392   2.24026
   A18        2.14276  -0.00459  -0.00795   0.00000  -0.00486   2.13790
   A19        1.91141   0.00042   0.00145   0.00000  -0.00113   1.91029
   A20        2.19902  -0.00277  -0.01639   0.00000  -0.01097   2.18805
   A21        2.17265   0.00236   0.01502   0.00000   0.01219   2.18484
   A22        1.90222   0.00353   0.00891   0.00000   0.01174   1.91396
   A23        2.16225   0.00041   0.00501   0.00000  -0.00161   2.16064
   A24        2.21867  -0.00393  -0.01388   0.00000  -0.01009   2.20858
   A25        1.87552  -0.00595  -0.01548   0.00000  -0.01344   1.86208
   A26        2.11331   0.00548   0.08124   0.00000   0.09541   2.20873
   A27        2.29165   0.00047  -0.06308   0.00000  -0.07929   2.21237
   A28        1.94316   0.00022   0.00206   0.00000   0.00081   1.94397
   A29        1.94415   0.00068   0.00183   0.00000   0.00013   1.94427
   A30        1.91028   0.00051   0.00574   0.00000   0.00429   1.91457
   A31        1.90592  -0.00069  -0.00642   0.00000  -0.00493   1.90099
   A32        1.88044  -0.00032  -0.00278   0.00000  -0.00028   1.88016
   A33        1.87765  -0.00047  -0.00071   0.00000  -0.00008   1.87757
   A34        1.97753   0.00006  -0.00361   0.00000  -0.01513   1.96240
   A35        1.91233  -0.00004  -0.00320   0.00000  -0.00399   1.90834
   A36        1.89677   0.00086   0.01160   0.00000   0.01558   1.91236
   A37        1.90742  -0.00031  -0.00091   0.00000   0.00395   1.91137
   A38        1.90295  -0.00029   0.00226   0.00000   0.00655   1.90949
   A39        1.86335  -0.00029  -0.00630   0.00000  -0.00646   1.85689
   A40        2.31210  -0.00020  -0.00334   0.00000  -0.01128   2.30081
   A41        2.14946  -0.00193  -0.00145   0.00000   0.00648   2.15594
   A42        1.82118   0.00214   0.00524   0.00000   0.00525   1.82643
   A43        1.91745  -0.00168  -0.00451   0.00000  -0.00299   1.91446
   A44        2.23084   0.00125   0.00544   0.00000   0.00305   2.23389
   A45        2.13389   0.00047  -0.00004   0.00000   0.00075   2.13464
   A46        1.91470  -0.00073  -0.00093   0.00000  -0.00110   1.91360
   A47        2.18301   0.00054   0.00023   0.00000  -0.00049   2.18252
   A48        2.18548   0.00019   0.00070   0.00000   0.00159   2.18707
   A49        1.91533  -0.00136  -0.00509   0.00000  -0.00786   1.90747
   A50        2.16834   0.00023   0.00006   0.00000   0.00237   2.17071
   A51        2.19921   0.00114   0.00534   0.00000   0.00579   2.20500
   A52        1.85584   0.00165   0.00558   0.00000   0.00697   1.86281
   A53        2.18544  -0.00010  -0.02144   0.00000  -0.02256   2.16288
   A54        2.23766  -0.00149   0.02003   0.00000   0.01968   2.25734
   A55        1.94572   0.00003   0.00094   0.00000   0.00107   1.94680
   A56        2.06366   0.00039   0.01242   0.00000   0.01049   2.07415
   A57        2.24076  -0.00035   0.00248   0.00000   0.00441   2.24518
   A58        1.95314  -0.00584  -0.06774   0.00000  -0.12706   1.82608
   A59        2.09088  -0.01520  -0.21097   0.00000  -0.28123   1.80964
   A60        1.90969   0.00539   0.03539   0.00000   0.18385   2.09354
   A61        2.04995  -0.01511  -0.17095   0.00000  -0.17867   1.87128
   A62        1.93799   0.00478   0.00678   0.00000  -0.03322   1.90477
   A63        1.44935   0.04558   0.47769   0.00000   0.49468   1.94403
   A64        1.89963  -0.01676   0.01834   0.00000   0.14967   2.04930
   A65        1.90283  -0.01538  -0.00627   0.00000  -0.07496   1.82787
   A66        1.49248   0.05001   0.45299   0.00000   0.41802   1.91050
   A67        1.90520   0.01176  -0.04225   0.00000  -0.04359   1.86161
   A68        2.10034  -0.01238  -0.18641   0.00000  -0.24494   1.85540
   A69        2.09804  -0.01312  -0.17297   0.00000  -0.13666   1.96138
   A70        2.02972  -0.00454  -0.12961   0.00000  -0.16311   1.86661
   A71        2.13645  -0.01074  -0.21712   0.00000  -0.26113   1.87532
   A72        1.72597   0.03584   0.27653   0.00000   0.23412   1.96009
   A73        1.90436   0.00484  -0.03720   0.00000   0.02245   1.92681
   A74        1.76088  -0.00929   0.12612   0.00000   0.17801   1.93889
   A75        1.84163  -0.01359   0.04125   0.00000   0.05362   1.89525
   A76        2.14063  -0.00120  -0.00242   0.00000  -0.00381   2.13681
   A77        2.10031  -0.00459  -0.03249   0.00000  -0.03449   2.06582
   A78        2.04014   0.00593   0.03699   0.00000   0.04041   2.08055
   A79        2.08608   0.00010   0.02285   0.00000   0.01826   2.10434
   A80        2.08232   0.00449   0.03420   0.00000   0.03517   2.11749
   A81        2.11229  -0.00442  -0.05464   0.00000  -0.05097   2.06133
   A82        1.90267   0.00068   0.02607   0.00000   0.03342   1.93609
   A83        2.02723  -0.00096  -0.09156   0.00000  -0.11671   1.91053
   A84        1.97272   0.00060   0.05406   0.00000   0.07948   2.05220
   A85        1.83060   0.00061   0.06646   0.00000   0.07877   1.90937
   A86        2.08578  -0.00003  -0.04545   0.00000  -0.07463   2.01116
   A87        1.63164  -0.00129  -0.02632   0.00000  -0.01915   1.61249
   A88        2.84552   0.00021  -0.03261   0.00000  -0.07076   2.77476
   A89        3.67210   0.00333  -0.12024   0.00000  -0.14625   3.52585
    D1       -1.03868   0.00225   0.02323   0.00000   0.00867  -1.03002
    D2        1.03534   0.00432   0.05977   0.00000   0.04410   1.07944
    D3        3.11773  -0.00040   0.00651   0.00000   0.00648   3.12421
    D4       -3.09446   0.00006  -0.00758   0.00000  -0.01030  -3.10477
    D5       -1.02044   0.00213   0.02897   0.00000   0.02513  -0.99531
    D6        1.06194  -0.00259  -0.02429   0.00000  -0.01249   1.04945
    D7        1.13284  -0.00171  -0.02439   0.00000  -0.02146   1.11138
    D8       -3.07632   0.00036   0.01215   0.00000   0.01397  -3.06235
    D9       -0.99394  -0.00437  -0.04111   0.00000  -0.02365  -1.01758
   D10        1.94807  -0.00071   0.19756   0.00000   0.21521   2.16328
   D11       -1.16887   0.00010   0.17834   0.00000   0.19432  -0.97455
   D12       -0.16030   0.00056   0.18068   0.00000   0.19186   0.03156
   D13        3.00595   0.00137   0.16146   0.00000   0.17097  -3.10627
   D14       -2.18134  -0.00230   0.18622   0.00000   0.19935  -1.98199
   D15        0.98491  -0.00149   0.16700   0.00000   0.17846   1.16337
   D16       -3.10163   0.00038  -0.03161   0.00000  -0.03790  -3.13953
   D17        0.06882  -0.00055  -0.04797   0.00000  -0.04826   0.02056
   D18        0.01852  -0.00025  -0.01487   0.00000  -0.01974  -0.00122
   D19       -3.09421  -0.00118  -0.03123   0.00000  -0.03010  -3.12431
   D20        3.09920   0.00044   0.03563   0.00000   0.03969   3.13890
   D21       -0.02768  -0.00026   0.02767   0.00000   0.02857   0.00089
   D22       -0.02326   0.00099   0.02066   0.00000   0.02344   0.00018
   D23        3.13304   0.00028   0.01270   0.00000   0.01232  -3.13783
   D24       -0.00766  -0.00042   0.00425   0.00000   0.00948   0.00182
   D25        3.06346  -0.00045   0.08127   0.00000   0.08502  -3.13471
   D26        3.10710   0.00045   0.01943   0.00000   0.01911   3.12622
   D27       -0.10496   0.00042   0.09645   0.00000   0.09465  -0.01031
   D28        0.01913  -0.00111  -0.01857   0.00000  -0.01815   0.00097
   D29       -3.13195  -0.00043  -0.00741   0.00000  -0.01138   3.13986
   D30       -3.13690  -0.00048  -0.01091   0.00000  -0.00729   3.13899
   D31       -0.00479   0.00020   0.00025   0.00000  -0.00053  -0.00532
   D32       -0.00716   0.00098   0.00888   0.00000   0.00546  -0.00170
   D33       -3.06840   0.00079  -0.07820   0.00000  -0.07997   3.13481
   D34       -3.13888   0.00024  -0.00272   0.00000  -0.00161  -3.14049
   D35        0.08306   0.00005  -0.08979   0.00000  -0.08704  -0.00398
   D36       -2.59107  -0.00006   0.06427   0.00000   0.06969  -2.52138
   D37        1.62986  -0.00072   0.02148   0.00000   0.02326   1.65311
   D38       -0.22716   0.00109   0.07717   0.00000   0.07275  -0.15440
   D39        0.46100  -0.00030   0.16173   0.00000   0.16527   0.62627
   D40       -1.60126  -0.00096   0.11895   0.00000   0.11884  -1.48242
   D41        2.82491   0.00085   0.17463   0.00000   0.16833   2.99325
   D42       -1.06198  -0.00010   0.00141   0.00000   0.00097  -1.06101
   D43        3.08614   0.00029   0.00738   0.00000   0.00908   3.09523
   D44        1.05612   0.00018   0.01018   0.00000   0.01026   1.06639
   D45        1.07003  -0.00035  -0.00410   0.00000  -0.00471   1.06532
   D46       -1.06504   0.00004   0.00187   0.00000   0.00341  -1.06163
   D47       -3.09506  -0.00007   0.00467   0.00000   0.00459  -3.09047
   D48       -3.13899  -0.00017  -0.00014   0.00000  -0.00196  -3.14095
   D49        1.00913   0.00022   0.00584   0.00000   0.00616   1.01528
   D50       -1.02089   0.00011   0.00864   0.00000   0.00734  -1.01356
   D51       -0.13824   0.00061   0.10767   0.00000   0.11139  -0.02685
   D52        3.04105   0.00007   0.07135   0.00000   0.07722   3.11827
   D53        1.99955   0.00037   0.10043   0.00000   0.09883   2.09838
   D54       -1.10434  -0.00017   0.06411   0.00000   0.06466  -1.03969
   D55       -2.25287  -0.00032   0.09365   0.00000   0.09700  -2.15587
   D56        0.92642  -0.00087   0.05733   0.00000   0.06282   0.98925
   D57       -3.10168  -0.00085  -0.03861   0.00000  -0.03244  -3.13411
   D58       -0.00774   0.00005  -0.00646   0.00000  -0.00555  -0.01329
   D59        0.00734  -0.00044  -0.00723   0.00000  -0.00290   0.00444
   D60        3.10128   0.00046   0.02492   0.00000   0.02399   3.12527
   D61        3.11971   0.00019   0.02109   0.00000   0.01554   3.13525
   D62       -0.02224   0.00026   0.01802   0.00000   0.01646  -0.00578
   D63        0.00682  -0.00020  -0.00655   0.00000  -0.01044  -0.00363
   D64       -3.13514  -0.00013  -0.00962   0.00000  -0.00952   3.13853
   D65       -0.01886   0.00094   0.01841   0.00000   0.01514  -0.00372
   D66       -3.06816   0.00037  -0.08663   0.00000  -0.09488   3.12015
   D67       -3.11593   0.00007  -0.01169   0.00000  -0.01001  -3.12594
   D68        0.11796  -0.00050  -0.11673   0.00000  -0.12003  -0.00208
   D69       -0.01922   0.00085   0.01866   0.00000   0.02066   0.00144
   D70       -3.13567  -0.00001  -0.00680   0.00000  -0.00335  -3.13902
   D71        3.12273   0.00077   0.02174   0.00000   0.01974  -3.14072
   D72        0.00628  -0.00009  -0.00373   0.00000  -0.00428   0.00201
   D73        0.02299  -0.00105  -0.02238   0.00000  -0.02164   0.00135
   D74        3.06861  -0.00035   0.08727   0.00000   0.09335  -3.12122
   D75        3.13889  -0.00019   0.00365   0.00000   0.00290  -3.14140
   D76       -0.09868   0.00050   0.11329   0.00000   0.11789   0.01921
   D77        0.52423   0.00085  -0.00576   0.00000   0.01328   0.53750
   D78        2.70638   0.00045  -0.05998   0.00000  -0.05950   2.64688
   D79       -1.78140  -0.00075  -0.07042   0.00000  -0.06764  -1.84904
   D80       -2.50457  -0.00003  -0.13435   0.00000  -0.12147  -2.62604
   D81       -0.32241  -0.00044  -0.18858   0.00000  -0.19426  -0.51666
   D82        1.47300  -0.00163  -0.19901   0.00000  -0.20239   1.27061
   D83       -2.08743   0.00028   0.02262   0.00000   0.01546  -2.07197
   D84        2.09431  -0.00044   0.00035   0.00000  -0.00794   2.08637
   D85       -0.03127  -0.00010   0.04345   0.00000   0.06095   0.02968
   D86        0.75566   0.00061   0.10485   0.00000   0.09852   0.85417
   D87       -1.34579  -0.00012   0.08259   0.00000   0.07512  -1.27067
   D88        2.81181   0.00022   0.12569   0.00000   0.14401   2.95582
   D89        3.12854  -0.00242  -0.01908   0.00000  -0.05377   3.07477
   D90        1.05197   0.00210   0.02492   0.00000  -0.03768   1.01429
   D91       -1.05029   0.00008   0.00213   0.00000  -0.04190  -1.09219
   D92       -0.99016  -0.00279  -0.07611   0.00000  -0.11412  -1.10428
   D93       -3.06672   0.00173  -0.03210   0.00000  -0.09803   3.11843
   D94        1.11420  -0.00029  -0.05489   0.00000  -0.10225   1.01195
   D95        1.04816  -0.00189  -0.02724   0.00000  -0.08972   0.95845
   D96       -1.02840   0.00263   0.01677   0.00000  -0.07363  -1.10203
   D97       -3.13066   0.00061  -0.00602   0.00000  -0.07785   3.07467
   D98        1.36543  -0.00680  -0.27439   0.00000  -0.44547   0.91997
   D99       -1.04779   0.00659   0.09837   0.00000  -0.10110  -1.14889
   D100      -3.05210   0.00123  -0.02326   0.00000  -0.17982   3.05127
   D101      -3.01128   0.00181  -0.05297   0.00000  -0.12229  -3.13357
   D102       0.85868   0.01519   0.31979   0.00000   0.22208   1.08076
   D103      -1.14562   0.00983   0.19816   0.00000   0.14336  -1.00226
   D104      -0.54448  -0.01679  -0.47290   0.00000  -0.55875  -1.10324
   D105      -2.95771  -0.00340  -0.10014   0.00000  -0.21438   3.11110
   D106       1.32117  -0.00876  -0.22178   0.00000  -0.29310   1.02807
   D107      -2.60361  -0.00277  -1.32171   0.00000  -1.77992   1.89966
   D108       0.46609  -0.00024  -1.25708   0.00000  -1.70847  -1.24238
   D109      -0.52451   0.00078  -1.27685   0.00000  -1.76932  -2.29382
   D110       2.54519   0.00331  -1.21222   0.00000  -1.69787   0.84732
   D111       1.45720  -0.00203  -1.24501   0.00000  -1.62889  -0.17168
   D112      -1.75628   0.00050  -1.18039   0.00000  -1.55744   2.96946
   D113      -0.52983  -0.00008  -0.19131   0.00000  -0.19470  -0.72454
   D114       1.58705   0.00182  -0.13016   0.00000  -0.13207   1.45498
   D115      -2.67283   0.00164  -0.11348   0.00000  -0.11366  -2.78648
   D116       2.79603  -0.00124  -0.25414   0.00000  -0.22896   2.56707
   D117      -1.37027   0.00066  -0.19299   0.00000  -0.16633  -1.53660
   D118       0.65304   0.00048  -0.17631   0.00000  -0.14792   0.50512
   D119      -3.01617  -0.00341  -0.09757   0.00000  -0.11026  -3.12644
   D120       0.20039  -0.00568  -0.15824   0.00000  -0.17778   0.02261
   D121       0.05756  -0.00128  -0.03671   0.00000  -0.04283   0.01472
   D122      -3.00907  -0.00356  -0.09738   0.00000  -0.11035  -3.11942
         Item               Value     Threshold  Converged?
 Maximum Force            0.077461     0.000450     NO 
 RMS     Force            0.014865     0.000300     NO 
 Maximum Displacement     5.982949     0.001800     NO 
 RMS     Displacement     1.019570     0.001200     NO 
 Predicted change in Energy=-5.664664D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.082002    2.542323    0.437462
      3          6           0       -2.717448    2.186901   -0.087567
      4          6           0       -2.141378    0.975048   -0.465827
      5          7           0       -1.708840    3.150794   -0.289946
      6          6           0       -0.588659    2.541615   -0.765303
      7          7           0       -0.811845    1.205750   -0.889328
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.943416    1.659426    1.428183
     10          6           0        4.081471    1.044578    0.356399
     11          6           0        2.708852    0.924561    0.232296
     12          7           0        4.597773    0.432417   -0.799168
     13          6           0        3.570646   -0.033368   -1.569986
     14          7           0        2.397060    0.250061   -0.967410
     15          1           0       -3.561414    2.708467    2.626505
     16          1           0       -5.087658    3.496188    2.158367
     17          1           0       -3.557800    4.306987    1.757536
     18          1           0       -4.662693    1.594551    0.534657
     19          1           0       -4.605984    3.167572   -0.325885
     20          1           0       -2.593569   -0.013499   -0.473748
     21          1           0       -1.801451    4.149817   -0.105932
     22          1           0        0.327804    3.066980   -1.003147
     23          1           0        3.464188    3.093342    2.187169
     24          1           0        3.489369    1.535267    3.066771
     25          1           0        4.781903    2.720490    3.315727
     26          1           0        5.613448    0.890462    1.848392
     27          1           0        5.593907    2.426927    0.979289
     28          1           0        1.948778    1.256370    0.920957
     29          1           0        5.584085    0.349917   -1.023937
     30          1           0        3.699034   -0.546838   -2.511223
     31          8           0        0.433149   -0.266551   -3.629022
     32          1           0        0.167638   -1.102532   -4.061492
     33          1           0        0.473137    0.471876   -4.268932
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.272793   -4.428591    3.327994
     36          1           0       -2.629710   -2.369464    3.024155
     37          1           0       -4.092485   -3.780964    2.661785
     38          6           0       -2.493419   -3.526171    0.944229
     39          1           0       -3.180878   -2.690792    0.151594
     40          1           0       -2.739213   -4.714151    0.527663
     41          6           0       -0.753043   -3.080276    0.762607
     42          1           0       -0.100239   -3.858035    1.489376
     43          1           0       -0.629055   -1.942689    1.145943
     44          6           0       -0.283427   -3.159005   -0.686511
     45          8           0       -0.013269   -2.098932   -1.391062
     46          7           0       -0.145428   -4.376699   -1.250133
     47          1           0        0.179024   -4.469028   -2.212729
     48          1           0       -0.368071   -5.233957   -0.730297
     49         30           0        0.504378   -0.190620   -1.561830
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.586990   0.000000
     3  C    2.594536   1.504655   0.000000
     4  C    3.793328   2.652980   1.394103   0.000000
     5  N    3.169525   2.555632   1.409730   2.225286   0.000000
     6  C    4.401577   3.694602   2.262055   2.225928   1.360834
     7  N    4.728941   3.773688   2.288406   1.414297   2.224198
     8  C    8.270342   8.469194   7.326606   7.071221   6.539836
     9  C    9.163692   9.122456   7.827169   7.365457   7.030552
    10  C    8.579135   8.300126   6.908495   6.277320   6.195290
    11  C    7.353101   6.983906   5.580372   4.900476   4.974420
    12  N    9.495156   9.017730   7.556259   6.769175   6.886382
    13  C    8.997928   8.320279   6.831346   5.904514   6.296854
    14  N    7.673322   7.014725   5.539284   4.623268   5.072635
    15  H    1.117037   2.256219   2.889723   3.818869   3.483298
    16  H    1.094065   2.209688   3.518004   4.682212   4.186878
    17  H    1.121558   2.265265   2.933490   4.248696   2.991257
    18  H    2.228696   1.115760   2.126503   2.782405   3.439056
    19  H    2.225545   1.117225   2.141280   3.301670   2.897415
    20  H    4.299085   3.094828   2.237462   1.087089   3.290787
    21  H    3.091586   2.842573   2.166201   3.213134   1.020041
    22  H    5.228889   4.668726   3.299452   3.280511   2.159537
    23  H    7.537803   7.765956   6.648961   6.553467   5.735819
    24  H    7.854912   8.077938   6.992786   6.670713   6.395222
    25  H    8.987411   9.321211   8.252721   8.079514   7.437459
    26  H    9.972811   9.935850   8.650579   8.093213   7.955972
    27  H    9.733009   9.691755   8.382985   8.001935   7.447487
    28  H    6.415513   6.185285   4.863813   4.328013   4.293402
    29  H   10.484551  10.018761   8.553757   7.770783   7.846682
    30  H    9.691000   8.875932   7.383676   6.372613   6.917489
    31  O    7.921837   6.694224   5.337376   4.263280   5.236009
    32  H    8.486482   7.182269   5.910683   4.751494   5.986361
    33  H    8.110263   6.869219   5.532174   4.642464   5.269720
    34  C    6.993143   6.544833   6.296415   5.460790   7.352962
    35  H    8.080903   7.760287   7.458452   6.603762   8.417519
    36  H    5.975966   5.738100   5.518240   4.858416   6.504193
    37  H    7.137541   6.703110   6.713053   6.017344   7.902136
    38  C    7.066903   6.293411   5.809817   4.730027   6.835248
    39  H    6.290153   5.317822   4.905492   3.860071   6.040363
    40  H    8.233347   7.380219   6.928455   5.806153   7.974178
    41  C    7.272430   6.542271   5.685493   4.458944   6.391217
    42  H    8.194883   7.610883   6.773314   5.598907   7.407919
    43  H    6.309926   5.704394   4.789200   3.660343   5.401044
    44  C    7.900329   6.942450   5.904396   4.537739   6.480943
    45  O    7.482143   6.437339   5.232595   3.851527   5.625571
    46  N    9.157526   8.137411   7.144766   5.765427   7.747862
    47  H    9.735827   8.622001   7.563548   6.170405   8.082254
    48  H    9.651217   8.696406   7.810365   6.462686   8.502684
    49  Zn   6.676634   5.700967   4.266875   3.091930   4.204887
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.360048   0.000000
     8  C    5.765445   6.110155   0.000000
     9  C    6.016103   6.220909   1.540452   0.000000
    10  C    5.030850   5.051965   2.532634   1.506555   0.000000
    11  C    3.805739   3.705727   3.042739   2.638835   1.383433
    12  N    5.599013   5.465358   3.870452   2.566343   1.405932
    13  C    4.957608   4.604882   4.770744   3.706625   2.265804
    14  N    3.769162   3.349105   4.422144   3.769497   2.284944
    15  H    4.513255   4.709498   7.685370   8.652664   8.144667
    16  H    5.449775   5.728624   9.287726  10.223958   9.660767
    17  H    4.277506   4.915672   7.972248   8.910035   8.424070
    18  H    4.380020   4.124067   9.032812   9.647794   8.763255
    19  H    4.089475   4.308330   9.226425   9.825594   8.969085
    20  H    3.260871   2.198594   7.712426   7.951237   6.809173
    21  H    2.119421   3.203211   6.750098   7.351788   6.668210
    22  H    1.082812   2.185391   5.258073   5.403374   4.475320
    23  H    5.044508   5.595739   1.100531   2.195515   2.816059
    24  H    5.685758   5.853182   1.098541   2.194228   2.817353
    25  H    6.747573   7.160094   1.096767   2.171351   3.472306
    26  H    6.929923   6.991345   2.171478   1.103097   2.144003
    27  H    6.425020   6.783559   2.173384   1.101681   2.141575
    28  H    3.306647   3.301626   2.905008   3.063917   2.216294
    29  H    6.555395   6.454339   4.334282   2.852747   2.155396
    30  H    5.565168   5.103933   5.826696   4.683482   3.301835
    31  O    4.138934   3.350164   7.641869   7.044659   5.559936
    32  H    4.971585   4.043535   8.422208   7.782866   6.280599
    33  H    4.205549   3.689373   7.950705   7.338310   5.894213
    34  C    7.281599   6.195045   9.108359   9.459338   8.611039
    35  H    8.256826   7.187905   9.298004   9.630520   8.897339
    36  H    6.530282   5.603761   8.206621   8.725327   7.988276
    37  H    7.999796   6.945525  10.205239  10.619187   9.768020
    38  C    6.585487   5.346091   8.946961   9.079160   8.029102
    39  H    5.910870   4.677486   9.153287   9.303667   8.169250
    40  H    7.677420   6.384969  10.005067  10.022784   8.928271
    41  C    5.828138   4.593731   7.464607   7.440256   6.368042
    42  H    6.802768   5.639728   7.527256   7.475599   6.542626
    43  H    4.874779   3.753452   6.509858   6.641335   5.633489
    44  C    5.709329   4.401300   7.716271   7.416812   6.148992
    45  O    4.717768   3.436624   7.203572   6.829505   5.449970
    46  N    6.949431   5.633651   8.779158   8.336937   7.059594
    47  H    7.199549   5.910695   9.160947   8.574009   7.226989
    48  H    7.778780   6.456938   9.353333   8.966029   7.771701
    49  Zn   3.048655   2.033359   6.014139   5.662853   4.242748
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207747   0.000000
    13  C    2.215522   1.366055   0.000000
    14  N    1.411191   2.214655   1.349346   0.000000
    15  H    6.944840   9.137176   8.717481   7.379932   0.000000
    16  H    8.432591  10.580231  10.066013   8.736637   1.780190
    17  H    7.282726   9.384158   8.984756   7.703528   1.819446
    18  H    7.408102   9.427931   8.652601   7.341932   2.613322
    19  H    7.671342   9.613231   8.868544   7.613543   3.165202
    20  H    5.430849   7.212499   6.260965   5.021907   4.237616
    21  H    5.555134   7.433015   6.964332   5.794630   3.555442
    22  H    3.433027   5.021471   4.522112   3.495444   5.331878
    23  H    3.015903   4.157372   4.889157   4.378855   7.049839
    24  H    3.002735   4.170170   4.895583   4.372586   7.161270
    25  H    4.126796   4.711851   5.737688   5.489605   8.371745
    26  H    3.324095   2.872451   4.088008   4.322500   9.385558
    27  H    3.337461   2.851888   4.079882   4.329921   9.306584
    28  H    1.077991   3.264185   3.240166   2.186217   5.948084
    29  H    3.189875   1.014958   2.121088   3.189091  10.125643
    30  H    3.266860   2.167442   1.079844   2.171070   9.471397
    31  O    4.637601   5.083377   3.760039   3.347837   7.996179
    32  H    5.385489   5.711823   4.350997   4.046378   8.553294
    33  H    5.046226   5.390125   4.139341   3.827627   8.296203
    34  C    7.509086   9.090374   8.397312   7.368262   6.298893
    35  H    7.940804   9.373769   8.800794   7.883389   7.286305
    36  H    6.866245   8.643197   8.062747   6.932743   5.177991
    37  H    8.619894  10.259209   9.522391   8.457802   6.511221
    38  C    6.883276   8.306314   7.435982   6.467695   6.545332
    39  H    6.911310   8.435982   7.457131   6.404231   5.951637
    40  H    7.846255   9.059746   8.131677   7.297941   7.757345
    41  C    5.320213   6.588580   5.780910   4.899720   6.698553
    42  H    5.687219   6.761415   6.120716   5.398959   7.509444
    43  H    4.494162   6.061709   5.353434   4.293225   5.694212
    44  C    5.145236   6.061115   5.040239   4.345762   7.493230
    45  O    4.380268   5.293371   4.140413   3.392188   7.200088
    46  N    6.200634   6.769706   5.725036   5.286879   8.769085
    47  H    6.439642   6.748901   5.620614   5.360999   9.430032
    48  H    6.951359   7.534730   6.577591   6.146270   9.194980
    49  Zn   3.053231   4.210192   3.070309   2.032186   6.517478
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.777224   0.000000
    18  H    2.536386   3.173883   0.000000
    19  H    2.551765   2.595688   1.793918   0.000000
    20  H    5.046426   4.957315   2.807842   3.767079   0.000000
    21  H    4.043939   2.565537   3.889272   2.979695   4.253932
    22  H    6.285429   4.925130   5.425674   4.981070   4.278321
    23  H    8.561378   7.139036   8.427536   8.452729   7.309539
    24  H    8.845101   7.684994   8.536465   8.928005   7.206670
    25  H    9.967419   8.631083   9.909717  10.079367   8.731117
    26  H   11.018147   9.787374  10.383675  10.693432   8.576981
    27  H   10.799509   9.375183  10.299922  10.309695   8.666128
    28  H    7.487283   6.350475   6.631375   6.940620   4.918403
    29  H   11.572044  10.342585  10.439099  10.595469   8.204195
    30  H   10.740442   9.718208   9.153218   9.356595   6.635707
    31  O    8.839196   8.115413   6.838678   6.935183   4.379590
    32  H    9.351632   8.775128   7.192422   7.414581   4.656412
    33  H    9.021035   8.202125   7.121208   6.972221   4.903437
    34  C    7.394146   7.922929   5.790118   7.490742   4.629511
    35  H    8.490796   8.968161   7.056387   8.746217   5.835168
    36  H    6.418487   6.858621   5.103336   6.766624   4.217488
    37  H    7.362116   8.155888   5.809129   7.581030   5.125633
    38  C    7.584044   7.946870   5.576315   7.133184   3.789400
    39  H    6.778028   7.189578   4.550459   6.048086   2.811385
    40  H    8.693909   9.141313   6.595418   8.144626   4.808343
    41  C    7.999182   7.964183   6.098470   7.420618   3.784341
    42  H    8.911032   8.870976   7.173435   8.541432   4.985079
    43  H    7.105317   6.928928   5.399627   6.640558   3.194446
    44  C    8.687091   8.510929   6.577652   7.670731   3.908482
    45  O    8.345852   7.969515   6.242383   7.068501   3.442157
    46  N    9.900801   9.802896   7.697206   8.812878   5.062972
    47  H   10.501862  10.331762   8.231485   9.207288   5.528388
    48  H   10.336069  10.363074   8.165317   9.418554   5.680832
    49  Zn   7.661807   6.909989   5.854973   6.238655   3.288247
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.551716   0.000000
    23  H    5.839641   4.473893   0.000000
    24  H    6.700351   5.376419   1.789394   0.000000
    25  H    7.555878   6.213834   1.774552   1.771264   0.000000
    26  H    8.332077   6.388000   3.096250   2.532179   2.488682
    27  H    7.670553   5.663177   2.537476   3.095435   2.490878
    28  H    4.846727   3.099685   2.697077   2.656261   3.988129
    29  H    8.356322   5.917040   4.725626   4.746239   5.009570
    30  H    7.622291   5.167124   5.948188   5.957612   6.767672
    31  O    6.075352   4.244849   7.369135   7.577643   8.721445
    32  H    6.863740   5.173390   8.216956   8.294819   9.504225
    33  H    6.002630   4.173851   7.582856   8.002562   9.008262
    34  C    8.200993   8.145277   9.191362   8.169952   9.934186
    35  H    9.252194   9.039109   9.528584   8.296889  10.043817
    36  H    7.279044   7.383832   8.226688   7.258917   8.995814
    37  H    8.706686   8.936723  10.226664   9.268810  11.020495
    38  C    7.778331   7.431098   8.991992   8.118934   9.878011
    39  H    6.983055   6.840776   9.041939   8.417246  10.134080
    40  H    8.935925   8.502704  10.109059   9.181368  10.936836
    41  C    7.357157   6.486515   7.611043   6.679107   8.414448
    42  H    8.340553   7.372362   7.843066   6.667921   8.393322
    43  H    6.329323   5.534523   6.572700   5.722515   7.465365
    44  C    7.487345   6.263924   7.835464   7.096288   8.731778
    45  O    6.625407   5.191672   7.201122   6.734104   8.268880
    46  N    8.760883   7.462795   8.980305   8.173050   9.772193
    47  H    9.090950   7.633915   9.345632   8.653500  10.170521
    48  H    9.513129   8.334522   9.619861   8.667178  10.303678
    49  Zn   5.126000   3.309874   5.796539   5.771725   7.110720
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.765345   0.000000
    28  H    3.797871   3.828913   0.000000
    29  H    2.922897   2.885651   4.221342   0.000000
    30  H    4.973636   4.961602   4.253800   2.563124   0.000000
    31  O    7.627335   7.424606   5.031772   5.805053   3.463241
    32  H    8.279831   8.204325   5.793244   6.377637   3.896523
    33  H    8.001229   7.588698   5.452329   6.055300   3.812313
    34  C    9.605390  10.479900   6.993253   9.961773   8.796658
    35  H    9.626752  10.695771   7.478922  10.173691   9.210168
    36  H    8.941990   9.737285   6.207468   9.552409   8.603219
    37  H   10.802267  11.627334   8.056182  11.148307   9.895825
    38  C    9.276069  10.042184   6.527354   9.172994   7.691752
    39  H    9.645966  10.191809   6.518080   9.351597   7.682468
    40  H   10.145095  10.983617   7.601253   9.865573   8.249384
    41  C    7.581418   8.405951   5.111889   7.424093   6.079248
    42  H    7.437966   8.496130   5.538836   7.505674   6.434539
    43  H    6.891228   7.605693   4.114586   6.969041   5.835719
    44  C    7.589272   8.277716   5.202136   6.845005   5.100293
    45  O    7.147761   7.585670   4.522512   6.120623   4.176716
    46  N    8.396934   9.176035   6.389898   7.430975   5.571182
    47  H    8.645797   9.330817   6.762559   7.338266   5.278556
    48  H    8.940734   9.856826   7.086521   8.166642   6.456170
    49  Zn   6.237062   6.261960   3.216256   5.136627   3.351726
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977953   0.000000
    33  H    0.977936   1.617134   0.000000
    34  C    7.700506   7.635591   8.556425   0.000000
    35  H    8.546623   8.463031   9.448175   1.350538   0.000000
    36  H    7.620243   7.722478   8.419619   1.317898   2.111803
    37  H    8.509213   8.397923   9.325578   1.246589   2.043167
    38  C    6.332815   6.165427   7.208459   1.600828   2.558393
    39  H    5.764650   5.611170   6.549454   2.517643   3.732838
    40  H    6.864623   6.523336   7.760244   2.291724   2.853234
    41  C    5.348879   5.294437   6.279943   2.783840   3.272431
    42  H    6.275449   6.202959   7.227379   2.971112   2.902765
    43  H    5.170880   5.334600   6.030408   3.078285   3.693635
    44  C    4.187856   3.977819   5.156494   4.126439   4.656788
    45  O    2.926666   2.856000   3.889445   5.044091   5.727325
    46  N    4.784055   4.326884   5.744950   4.711245   5.048527
    47  H    4.441991   3.840749   5.359759   5.690124   6.059097
    48  H    5.806866   5.334091   6.766544   4.421651   4.554811
    49  Zn   2.069812   2.682031   2.787164   6.262698   7.041552
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.064789   0.000000
    38  C    2.383828   2.360494   0.000000
    39  H    2.942557   2.884539   1.341166   0.000000
    40  H    3.426663   2.693819   1.282668   2.104870   0.000000
    41  C    3.023530   3.905088   1.805746   2.533657   2.582560
    42  H    3.312041   4.161551   2.476819   3.555623   2.936326
    43  H    2.777128   4.203853   2.454375   2.839047   3.537801
    44  C    4.460656   5.109485   2.770954   3.052353   3.150171
    45  O    5.139367   5.991227   3.693472   3.572650   4.236938
    46  N    5.335746   5.589030   3.324407   3.744473   3.162618
    47  H    6.302548   6.517677   4.242324   4.476727   4.010728
    48  H    5.236052   5.242963   3.199637   3.893238   2.734040
    49  Zn   5.966668   7.201433   5.137413   4.771560   5.945518
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.248701   0.000000
    43  H    1.206824   2.016468   0.000000
    44  C    1.525346   2.292746   2.226380   0.000000
    45  O    2.479635   3.376230   2.615339   1.301204   0.000000
    46  N    2.470026   2.788541   3.449562   1.348886   2.285946
    47  H    3.413211   3.762564   4.279727   2.063823   2.515843
    48  H    2.648643   2.625232   3.797478   2.077140   3.223488
    49  Zn   3.915894   4.808882   3.418544   3.193451   1.984635
                   46         47         48         49
    46  N    0.000000
    47  H    1.019993   0.000000
    48  H    1.026982   1.755573   0.000000
    49  Zn   4.247665   4.339850   5.185351   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.683722   -4.349393    0.985481
      2          6           0        3.736663   -3.346835   -0.243588
      3          6           0        2.431237   -2.654895   -0.528311
      4          6           0        2.080172   -1.308726   -0.618360
      5          7           0        1.235655   -3.362020   -0.768927
      6          6           0        0.224025   -2.479381   -0.991240
      7          7           0        0.699797   -1.207904   -0.909279
      8          6           0       -4.022713   -2.022331    2.881315
      9          6           0       -4.805939   -1.047056    1.982211
     10          6           0       -3.934180   -0.403940    0.935240
     11          6           0       -2.581524   -0.513630    0.666580
     12          7           0       -4.414991    0.503145   -0.025313
     13          6           0       -3.385953    0.914436   -0.824078
     14          7           0       -2.245645    0.311641   -0.427757
     15          1           0        3.385135   -3.834937    1.930972
     16          1           0        4.675220   -4.781412    1.150621
     17          1           0        2.984642   -5.207921    0.806291
     18          1           0        4.502358   -2.557214   -0.056159
     19          1           0        4.055921   -3.897591   -1.161701
     20          1           0        2.719577   -0.436157   -0.510896
     21          1           0        1.140979   -4.377650   -0.772803
     22          1           0       -0.796498   -2.773558   -1.202131
     23          1           0       -3.585318   -2.844902    2.295455
     24          1           0       -3.220135   -1.507738    3.427076
     25          1           0       -4.698134   -2.463802    3.624153
     26          1           0       -5.268542   -0.264968    2.607638
     27          1           0       -5.633970   -1.582296    1.490698
     28          1           0       -1.846950   -1.104564    1.189324
     29          1           0       -5.380236    0.805259   -0.109984
     30          1           0       -3.489543    1.614520   -1.639684
     31          8           0       -0.456330    0.966669   -3.180446
     32          1           0       -0.066582    1.807980   -3.491387
     33          1           0       -0.699406    0.385417   -3.928390
     34          6           0        3.966828    2.350506    2.969226
     35          1           0        3.624568    3.145581    4.005887
     36          1           0        3.532186    1.153898    3.309915
     37          1           0        5.211979    2.319106    3.020191
     38          6           0        3.451549    2.695412    1.493361
     39          1           0        3.885496    1.917994    0.490346
     40          1           0        3.894256    3.876645    1.261118
     41          6           0        1.647993    2.616695    1.452020
     42          1           0        1.230554    3.344969    2.376475
     43          1           0        1.331389    1.468337    1.645565
     44          6           0        1.079955    3.057598    0.106800
     45          8           0        0.541983    2.220495   -0.731637
     46          7           0        1.141419    4.365588   -0.217047
     47          1           0        0.759947    4.699336   -1.102189
     48          1           0        1.576208    5.051411    0.411679
     49         30           0       -0.361833    0.507435   -1.164437
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1995666      0.1573824      0.1201167
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1901.2509537587 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47115.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999486   -0.002846   -0.003249   -0.031774 Ang=  -3.68 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.995802   -0.055709    0.002014   -0.072595 Ang= -10.50 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.95149839     A.U. after   13 cycles
            NFock= 13  Conv=0.30D-08     -V/T= 1.9612
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47115.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.008140036    0.001348458    0.005240711
      3        6           0.003117276   -0.001264619    0.001123196
      4        6          -0.000845025    0.005882282    0.000286565
      5        7          -0.002955057   -0.002165688    0.000556258
      6        6           0.001602624   -0.006478274   -0.001667453
      7        7          -0.000408537    0.006157390    0.001505977
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001626431   -0.001298190   -0.001247380
     10        6           0.002334295   -0.000452158   -0.000911311
     11        6          -0.001754121   -0.000702825    0.000160886
     12        7          -0.001010454   -0.000447942   -0.000369883
     13        6           0.000984855    0.000717576    0.001563722
     14        7          -0.000751354    0.000252073   -0.000940678
     15        1          -0.004131435    0.006485939   -0.010851811
     16        1          -0.001154567   -0.000206405   -0.001259274
     17        1          -0.005182330   -0.013443309    0.000062319
     18        1           0.005025751    0.011935168   -0.000232349
     19        1           0.003196155   -0.005924409    0.009042460
     20        1           0.002811153    0.006050156    0.000360147
     21        1          -0.000422675   -0.004973258   -0.000501311
     22        1          -0.001987412   -0.002415655    0.000441265
     23        1           0.001324526   -0.001511440    0.001164729
     24        1           0.000464950    0.000960035   -0.000208743
     25        1          -0.001391596   -0.000332617   -0.000884263
     26        1          -0.001438129    0.001293033   -0.001275698
     27        1          -0.000814018   -0.000974017    0.000445701
     28        1           0.000148222   -0.000186322   -0.000536355
     29        1          -0.000065466   -0.000058170   -0.000089361
     30        1           0.000074404    0.000621260    0.000964570
     31        8          -0.000650108   -0.000131396   -0.000749673
     32        1           0.000365178    0.000689898    0.000042356
     33        1           0.000104531   -0.001095148    0.001011277
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.031589152    0.051873576   -0.060043369
     36        1          -0.016560378   -0.070359963   -0.028406563
     37        1           0.063397429    0.013697790   -0.010437910
     38        6          -0.000474528   -0.018429846   -0.033415176
     39        1           0.039260596   -0.049809117    0.053697870
     40        1           0.019866092    0.067570292    0.014600897
     41        6          -0.015670227   -0.005158996    0.043756897
     42        1          -0.035026705    0.042262891   -0.037385557
     43        1          -0.006461842   -0.053810960   -0.013682066
     44        6           0.000091148    0.001519558    0.005313051
     45        8          -0.002539607   -0.006889902    0.004679684
     46        7          -0.001764603   -0.004654609    0.002893639
     47        1          -0.001942165    0.000036519    0.003922196
     48        1           0.002263931    0.009566485   -0.005470756
     49       30           0.000229765    0.000093309    0.000757421
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.070359963 RMS     0.016950744

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.084734291 RMS     0.013593899
 Search for a local minimum.
 Step number  49 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   49   46
 ITU=  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01743791 RMS(Int)=  0.00002269
 Iteration  2 RMS(Cart)=  0.00005405 RMS(Int)=  0.00000209
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000209
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604  -0.00991   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00144   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00428   0.00000   0.00000   0.00000   3.45367
    X8        7.77081   0.00038   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00230   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00177   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.01269   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.02330   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.05948   0.00000   0.00000   0.00000   4.72041
    R1        2.99898  -0.01846   0.00000  -0.01093  -0.01093   2.98805
    R2        2.11089  -0.01309   0.00000  -0.00772  -0.00773   2.10317
    R3        2.06748   0.00067   0.00000   0.00039   0.00039   2.06788
    R4        2.11944  -0.01431   0.00000  -0.00845  -0.00845   2.11099
    R5        2.84339  -0.00066   0.00000  -0.00050  -0.00050   2.84288
    R6        2.10848  -0.01277   0.00000  -0.00754  -0.00754   2.10094
    R7        2.11125  -0.01099   0.00000  -0.00649  -0.00649   2.10476
    R8        2.63447  -0.00797   0.00000  -0.00483  -0.00483   2.62964
    R9        2.66400  -0.00572   0.00000  -0.00336  -0.00336   2.66064
   R10        2.67263  -0.00298   0.00000  -0.00184  -0.00184   2.67079
   R11        2.05430  -0.00667   0.00000  -0.00394  -0.00394   2.05036
   R12        2.57160   0.00053   0.00000   0.00031   0.00031   2.57192
   R13        1.92760  -0.00492   0.00000  -0.00290  -0.00290   1.92469
   R14        2.57012  -0.01014   0.00000  -0.00600  -0.00600   2.56412
   R15        2.04622  -0.00295   0.00000  -0.00174  -0.00174   2.04448
   R16        3.84249  -0.00065   0.00000  -0.00052  -0.00052   3.84197
   R17        2.91103   0.00193   0.00000   0.00117   0.00117   2.91221
   R18        2.07970  -0.00228   0.00000  -0.00135  -0.00135   2.07835
   R19        2.07594  -0.00102   0.00000  -0.00060  -0.00060   2.07534
   R20        2.07259  -0.00159   0.00000  -0.00094  -0.00094   2.07165
   R21        2.84698  -0.00037   0.00000  -0.00021  -0.00021   2.84676
   R22        2.08455  -0.00226   0.00000  -0.00133  -0.00133   2.08322
   R23        2.08188  -0.00134   0.00000  -0.00079  -0.00079   2.08108
   R24        2.61431   0.00190   0.00000   0.00104   0.00104   2.61535
   R25        2.65683  -0.00127   0.00000  -0.00071  -0.00071   2.65612
   R26        2.66676  -0.00036   0.00000  -0.00025  -0.00025   2.66651
   R27        2.03711  -0.00050   0.00000  -0.00030  -0.00030   2.03681
   R28        2.58147  -0.00223   0.00000  -0.00125  -0.00125   2.58021
   R29        1.91799  -0.00004   0.00000  -0.00002  -0.00002   1.91797
   R30        2.54989  -0.00050   0.00000  -0.00029  -0.00029   2.54960
   R31        2.04061  -0.00113   0.00000  -0.00067  -0.00067   2.03994
   R32        3.84027  -0.00066   0.00000  -0.00042  -0.00042   3.83985
   R33        1.84806  -0.00071   0.00000  -0.00042  -0.00042   1.84764
   R34        1.84803  -0.00148   0.00000  -0.00088  -0.00088   1.84716
   R35        3.91138  -0.00028   0.00000  -0.00016  -0.00016   3.91121
   R36        2.55215  -0.08473   0.00000  -0.05000  -0.05000   2.50215
   R37        2.49047  -0.07759   0.00000  -0.04579  -0.04579   2.44468
   R38        2.35571  -0.06565   0.00000  -0.03874  -0.03874   2.31697
   R39        3.02513  -0.03916   0.00000  -0.02310  -0.02310   3.00202
   R40        2.53444  -0.08288   0.00000  -0.04891  -0.04891   2.48553
   R41        2.42389  -0.07113   0.00000  -0.04197  -0.04197   2.38192
   R42        3.41237  -0.06385   0.00000  -0.03763  -0.03763   3.37474
   R43        2.35970  -0.06639   0.00000  -0.03918  -0.03918   2.32053
   R44        2.28057  -0.05573   0.00000  -0.03289  -0.03289   2.24768
   R45        2.88249  -0.01243   0.00000  -0.00732  -0.00732   2.87516
   R46        2.45892  -0.00952   0.00000  -0.00567  -0.00567   2.45325
   R47        2.54902  -0.00518   0.00000  -0.00305  -0.00305   2.54597
   R48        3.75042  -0.00076   0.00000  -0.00048  -0.00048   3.74993
   R49        1.92751  -0.00432   0.00000  -0.00255  -0.00255   1.92496
   R50        1.94071  -0.01125   0.00000  -0.00664  -0.00664   1.93408
    A1        1.95357  -0.00193   0.00000  -0.00114  -0.00114   1.95243
    A2        1.91359  -0.00116   0.00000  -0.00069  -0.00069   1.91291
    A3        1.96128  -0.00116   0.00000  -0.00068  -0.00068   1.96060
    A4        1.87166   0.00222   0.00000   0.00131   0.00131   1.87297
    A5        1.89775   0.00079   0.00000   0.00047   0.00047   1.89822
    A6        1.86160   0.00157   0.00000   0.00093   0.00093   1.86253
    A7        1.99119  -0.00266   0.00000  -0.00180  -0.00180   1.98940
    A8        1.91758  -0.00041   0.00000  -0.00023  -0.00023   1.91735
    A9        1.91192  -0.00077   0.00000  -0.00034  -0.00034   1.91158
   A10        1.87730   0.00212   0.00000   0.00133   0.00133   1.87863
   A11        1.89560   0.00253   0.00000   0.00157   0.00157   1.89716
   A12        1.86587  -0.00065   0.00000  -0.00041  -0.00041   1.86546
   A13        2.31143   0.00090   0.00000   0.00045   0.00045   2.31188
   A14        2.13818   0.00203   0.00000   0.00125   0.00125   2.13943
   A15        1.83357  -0.00294   0.00000  -0.00170  -0.00170   1.83187
   A16        1.90488   0.00341   0.00000   0.00201   0.00201   1.90689
   A17        2.24026  -0.00178   0.00000  -0.00105  -0.00105   2.23921
   A18        2.13790  -0.00163   0.00000  -0.00096  -0.00096   2.13694
   A19        1.91029   0.00140   0.00000   0.00080   0.00080   1.91109
   A20        2.18805  -0.00162   0.00000  -0.00095  -0.00095   2.18711
   A21        2.18484   0.00022   0.00000   0.00014   0.00014   2.18498
   A22        1.91396  -0.00101   0.00000  -0.00065  -0.00065   1.91331
   A23        2.16064   0.00165   0.00000   0.00100   0.00100   2.16164
   A24        2.20858  -0.00065   0.00000  -0.00035  -0.00035   2.20823
   A25        1.86208  -0.00088   0.00000  -0.00046  -0.00046   1.86162
   A26        2.20873   0.00181   0.00000   0.00087   0.00086   2.20959
   A27        2.21237  -0.00094   0.00000  -0.00040  -0.00040   2.21196
   A28        1.94397   0.00033   0.00000   0.00019   0.00019   1.94416
   A29        1.94427   0.00038   0.00000   0.00023   0.00022   1.94450
   A30        1.91457   0.00058   0.00000   0.00034   0.00034   1.91491
   A31        1.90099  -0.00036   0.00000  -0.00021  -0.00021   1.90078
   A32        1.88016  -0.00056   0.00000  -0.00033  -0.00033   1.87983
   A33        1.87757  -0.00044   0.00000  -0.00026  -0.00026   1.87731
   A34        1.96240   0.00270   0.00000   0.00155   0.00155   1.96395
   A35        1.90834  -0.00026   0.00000  -0.00012  -0.00012   1.90822
   A36        1.91236  -0.00086   0.00000  -0.00052  -0.00052   1.91184
   A37        1.91137  -0.00121   0.00000  -0.00070  -0.00070   1.91066
   A38        1.90949  -0.00086   0.00000  -0.00049  -0.00049   1.90900
   A39        1.85689   0.00035   0.00000   0.00020   0.00020   1.85709
   A40        2.30081   0.00154   0.00000   0.00080   0.00080   2.30161
   A41        2.15594  -0.00151   0.00000  -0.00076  -0.00076   2.15518
   A42        1.82643  -0.00004   0.00000  -0.00004  -0.00004   1.82639
   A43        1.91446  -0.00068   0.00000  -0.00035  -0.00035   1.91411
   A44        2.23389   0.00064   0.00000   0.00035   0.00035   2.23425
   A45        2.13464   0.00005   0.00000   0.00001   0.00001   2.13464
   A46        1.91360   0.00000   0.00000   0.00000   0.00000   1.91360
   A47        2.18252   0.00011   0.00000   0.00007   0.00007   2.18259
   A48        2.18707  -0.00011   0.00000  -0.00007  -0.00007   2.18700
   A49        1.90747   0.00126   0.00000   0.00070   0.00070   1.90817
   A50        2.17071  -0.00085   0.00000  -0.00048  -0.00048   2.17023
   A51        2.20500  -0.00041   0.00000  -0.00022  -0.00022   2.20478
   A52        1.86281  -0.00054   0.00000  -0.00031  -0.00031   1.86250
   A53        2.16288   0.00111   0.00000   0.00040   0.00040   2.16328
   A54        2.25734  -0.00056   0.00000  -0.00009  -0.00009   2.25725
   A55        1.94680  -0.00014   0.00000  -0.00008  -0.00008   1.94672
   A56        2.07415   0.00041   0.00000   0.00024   0.00024   2.07439
   A57        2.24518  -0.00025   0.00000  -0.00015  -0.00015   2.24503
   A58        1.82608   0.00430   0.00000   0.00253   0.00255   1.82863
   A59        1.80964   0.00933   0.00000   0.00551   0.00550   1.81514
   A60        2.09354  -0.01947   0.00000  -0.01149  -0.01148   2.08205
   A61        1.87128  -0.00277   0.00000  -0.00163  -0.00164   1.86964
   A62        1.90477   0.00917   0.00000   0.00541   0.00541   1.91018
   A63        1.94403   0.00051   0.00000   0.00030   0.00029   1.94433
   A64        2.04930  -0.00923   0.00000  -0.00551  -0.00551   2.04379
   A65        1.82787   0.00971   0.00000   0.00573   0.00573   1.83360
   A66        1.91050   0.00360   0.00000   0.00223   0.00224   1.91274
   A67        1.86161   0.00023   0.00000   0.00015   0.00016   1.86177
   A68        1.85540   0.00400   0.00000   0.00232   0.00232   1.85772
   A69        1.96138  -0.00934   0.00000  -0.00554  -0.00555   1.95583
   A70        1.86661   0.00034   0.00000   0.00027   0.00028   1.86689
   A71        1.87532  -0.00057   0.00000  -0.00035  -0.00035   1.87497
   A72        1.96009  -0.00357   0.00000  -0.00222  -0.00222   1.95787
   A73        1.92681  -0.00173   0.00000  -0.00103  -0.00104   1.92577
   A74        1.93889   0.00120   0.00000   0.00077   0.00077   1.93965
   A75        1.89525   0.00414   0.00000   0.00245   0.00245   1.89769
   A76        2.13681   0.00224   0.00000   0.00108   0.00108   2.13790
   A77        2.06582  -0.00107   0.00000  -0.00053  -0.00053   2.06528
   A78        2.08055  -0.00117   0.00000  -0.00055  -0.00055   2.08000
   A79        2.10434   0.00069   0.00000   0.00041   0.00041   2.10475
   A80        2.11749  -0.00066   0.00000  -0.00039  -0.00039   2.11710
   A81        2.06133  -0.00004   0.00000  -0.00002  -0.00002   2.06131
   A82        1.93609  -0.00089   0.00000  -0.00069  -0.00070   1.93539
   A83        1.91053   0.00022   0.00000   0.00039   0.00040   1.91092
   A84        2.05220   0.00104   0.00000   0.00035   0.00034   2.05255
   A85        1.90937   0.00022   0.00000   0.00008   0.00008   1.90945
   A86        2.01116   0.00057   0.00000   0.00063   0.00064   2.01179
   A87        1.61249  -0.00122   0.00000  -0.00073  -0.00073   1.61176
   A88        2.77476   0.00172   0.00000   0.00110   0.00111   2.77587
   A89        3.52585  -0.00307   0.00000  -0.00132  -0.00132   3.52452
    D1       -1.03002   0.00077   0.00000   0.00048   0.00048  -1.02954
    D2        1.07944   0.00139   0.00000   0.00079   0.00079   1.08023
    D3        3.12421  -0.00009   0.00000  -0.00004  -0.00004   3.12416
    D4       -3.10477  -0.00002   0.00000   0.00001   0.00001  -3.10476
    D5       -0.99531   0.00060   0.00000   0.00032   0.00032  -0.99499
    D6        1.04945  -0.00088   0.00000  -0.00051  -0.00051   1.04894
    D7        1.11138  -0.00049   0.00000  -0.00027  -0.00027   1.11111
    D8       -3.06235   0.00013   0.00000   0.00005   0.00005  -3.06230
    D9       -1.01758  -0.00135   0.00000  -0.00079  -0.00079  -1.01837
   D10        2.16328   0.00020   0.00000   0.00001   0.00001   2.16329
   D11       -0.97455   0.00015   0.00000   0.00003   0.00003  -0.97452
   D12        0.03156   0.00093   0.00000   0.00051   0.00051   0.03207
   D13       -3.10627   0.00087   0.00000   0.00053   0.00053  -3.10574
   D14       -1.98199  -0.00072   0.00000  -0.00050  -0.00050  -1.98248
   D15        1.16337  -0.00077   0.00000  -0.00048  -0.00048   1.16289
   D16       -3.13953  -0.00009   0.00000   0.00009   0.00009  -3.13944
   D17        0.02056  -0.00013   0.00000  -0.00007  -0.00007   0.02049
   D18       -0.00122  -0.00003   0.00000   0.00007   0.00007  -0.00115
   D19       -3.12431  -0.00008   0.00000  -0.00009  -0.00009  -3.12440
   D20        3.13890   0.00005   0.00000  -0.00007  -0.00007   3.13883
   D21        0.00089   0.00009   0.00000   0.00001   0.00001   0.00089
   D22        0.00018   0.00000   0.00000  -0.00005  -0.00005   0.00013
   D23       -3.13783   0.00004   0.00000   0.00002   0.00002  -3.13781
   D24        0.00182   0.00006   0.00000  -0.00007  -0.00007   0.00175
   D25       -3.13471   0.00021   0.00000  -0.00007  -0.00007  -3.13477
   D26        3.12622   0.00009   0.00000   0.00008   0.00008   3.12630
   D27       -0.01031   0.00024   0.00000   0.00008   0.00008  -0.01023
   D28        0.00097   0.00004   0.00000   0.00001   0.00001   0.00099
   D29        3.13986   0.00001   0.00000   0.00007   0.00007   3.13992
   D30        3.13899  -0.00001   0.00000  -0.00006  -0.00006   3.13893
   D31       -0.00532  -0.00003   0.00000  -0.00001  -0.00001  -0.00532
   D32       -0.00170  -0.00005   0.00000   0.00004   0.00004  -0.00166
   D33        3.13481  -0.00019   0.00000   0.00004   0.00004   3.13485
   D34       -3.14049  -0.00003   0.00000  -0.00003  -0.00003  -3.14051
   D35       -0.00398  -0.00017   0.00000  -0.00002  -0.00002  -0.00400
   D36       -2.52138  -0.00051   0.00000  -0.00022  -0.00022  -2.52160
   D37        1.65311  -0.00036   0.00000  -0.00013  -0.00013   1.65298
   D38       -0.15440   0.00049   0.00000   0.00035   0.00035  -0.15405
   D39        0.62627  -0.00033   0.00000  -0.00022  -0.00022   0.62605
   D40       -1.48242  -0.00018   0.00000  -0.00014  -0.00014  -1.48256
   D41        2.99325   0.00067   0.00000   0.00035   0.00035   2.99360
   D42       -1.06101  -0.00006   0.00000  -0.00002  -0.00002  -1.06103
   D43        3.09523  -0.00014   0.00000  -0.00009  -0.00009   3.09514
   D44        1.06639   0.00007   0.00000   0.00003   0.00003   1.06642
   D45        1.06532  -0.00001   0.00000   0.00000   0.00000   1.06532
   D46       -1.06163  -0.00010   0.00000  -0.00006  -0.00006  -1.06169
   D47       -3.09047   0.00011   0.00000   0.00006   0.00006  -3.09041
   D48       -3.14095   0.00006   0.00000   0.00004   0.00004  -3.14091
   D49        1.01528  -0.00003   0.00000  -0.00002  -0.00002   1.01526
   D50       -1.01356   0.00018   0.00000   0.00010   0.00010  -1.01346
   D51       -0.02685  -0.00024   0.00000  -0.00017  -0.00017  -0.02702
   D52        3.11827  -0.00034   0.00000  -0.00025  -0.00025   3.11802
   D53        2.09838   0.00039   0.00000   0.00022   0.00022   2.09860
   D54       -1.03969   0.00029   0.00000   0.00015   0.00015  -1.03954
   D55       -2.15587  -0.00036   0.00000  -0.00021  -0.00021  -2.15608
   D56        0.98925  -0.00046   0.00000  -0.00029  -0.00029   0.98896
   D57       -3.13411  -0.00046   0.00000  -0.00032  -0.00032  -3.13444
   D58       -0.01329  -0.00003   0.00000  -0.00002  -0.00002  -0.01331
   D59        0.00444  -0.00038   0.00000  -0.00026  -0.00026   0.00419
   D60        3.12527   0.00006   0.00000   0.00004   0.00004   3.12531
   D61        3.13525   0.00039   0.00000   0.00028   0.00028   3.13553
   D62       -0.00578   0.00013   0.00000   0.00009   0.00009  -0.00569
   D63       -0.00363   0.00031   0.00000   0.00022   0.00022  -0.00341
   D64        3.13853   0.00004   0.00000   0.00003   0.00003   3.13856
   D65       -0.00372   0.00032   0.00000   0.00021   0.00021  -0.00350
   D66        3.12015   0.00041   0.00000   0.00030   0.00031   3.12046
   D67       -3.12594  -0.00010   0.00000  -0.00008  -0.00008  -3.12602
   D68       -0.00208   0.00000   0.00000   0.00002   0.00002  -0.00206
   D69        0.00144  -0.00013   0.00000  -0.00009  -0.00009   0.00135
   D70       -3.13902  -0.00025   0.00000  -0.00017  -0.00017  -3.13920
   D71       -3.14072   0.00014   0.00000   0.00010   0.00010  -3.14062
   D72        0.00201   0.00002   0.00000   0.00002   0.00002   0.00202
   D73        0.00135  -0.00011   0.00000  -0.00007  -0.00007   0.00128
   D74       -3.12122  -0.00024   0.00000  -0.00018  -0.00018  -3.12140
   D75       -3.14140   0.00002   0.00000   0.00001   0.00001  -3.14139
   D76        0.01921  -0.00011   0.00000  -0.00009  -0.00009   0.01912
   D77        0.53750   0.00017   0.00000  -0.00013  -0.00013   0.53738
   D78        2.64688   0.00002   0.00000  -0.00003  -0.00003   2.64685
   D79       -1.84904  -0.00106   0.00000  -0.00056  -0.00057  -1.84960
   D80       -2.62604   0.00030   0.00000  -0.00001  -0.00001  -2.62605
   D81       -0.51666   0.00015   0.00000   0.00009   0.00009  -0.51657
   D82        1.27061  -0.00093   0.00000  -0.00045  -0.00045   1.27016
   D83       -2.07197  -0.00058   0.00000  -0.00029  -0.00029  -2.07226
   D84        2.08637   0.00024   0.00000   0.00027   0.00027   2.08664
   D85        0.02968   0.00008   0.00000  -0.00013  -0.00013   0.02954
   D86        0.85417  -0.00041   0.00000  -0.00019  -0.00019   0.85399
   D87       -1.27067   0.00041   0.00000   0.00037   0.00037  -1.27030
   D88        2.95582   0.00025   0.00000  -0.00003  -0.00003   2.95579
   D89        3.07477  -0.00030   0.00000  -0.00018  -0.00018   3.07460
   D90        1.01429  -0.00235   0.00000  -0.00138  -0.00136   1.01293
   D91       -1.09219   0.00130   0.00000   0.00076   0.00076  -1.09143
   D92       -1.10428  -0.00086   0.00000  -0.00051  -0.00052  -1.10479
   D93        3.11843  -0.00291   0.00000  -0.00170  -0.00170   3.11673
   D94        1.01195   0.00074   0.00000   0.00043   0.00042   1.01237
   D95        0.95845   0.00182   0.00000   0.00107   0.00107   0.95951
   D96       -1.10203  -0.00024   0.00000  -0.00013  -0.00012  -1.10216
   D97        3.07467   0.00342   0.00000   0.00201   0.00200   3.07667
   D98        0.91997   0.00448   0.00000   0.00268   0.00268   0.92264
   D99       -1.14889   0.00662   0.00000   0.00393   0.00392  -1.14496
   D100       3.05127   0.00400   0.00000   0.00245   0.00245   3.05372
   D101      -3.13357  -0.00196   0.00000  -0.00115  -0.00115  -3.13472
   D102       1.08076   0.00018   0.00000   0.00010   0.00010   1.08086
   D103      -1.00226  -0.00244   0.00000  -0.00138  -0.00138  -1.00364
   D104      -1.10324  -0.00422   0.00000  -0.00250  -0.00250  -1.10574
   D105       3.11110  -0.00208   0.00000  -0.00125  -0.00125   3.10984
   D106       1.02807  -0.00470   0.00000  -0.00273  -0.00273   1.02534
   D107       1.89966   0.00010   0.00000   0.00000   0.00000   1.89966
   D108      -1.24238   0.00113   0.00000   0.00056   0.00056  -1.24183
   D109      -2.29382  -0.00106   0.00000  -0.00063  -0.00063  -2.29445
   D110       0.84732  -0.00002   0.00000  -0.00007  -0.00007   0.84725
   D111      -0.17168   0.00028   0.00000   0.00019   0.00019  -0.17149
   D112       2.96946   0.00131   0.00000   0.00075   0.00075   2.97021
   D113      -0.72454  -0.00020   0.00000   0.00018   0.00019  -0.72435
   D114       1.45498   0.00103   0.00000   0.00064   0.00065   1.45563
   D115      -2.78648  -0.00003   0.00000   0.00020   0.00020  -2.78628
   D116       2.56707  -0.00040   0.00000  -0.00019  -0.00019   2.56688
   D117      -1.53660   0.00083   0.00000   0.00028   0.00028  -1.53632
   D118       0.50512  -0.00023   0.00000  -0.00017  -0.00017   0.50495
   D119      -3.12644  -0.00097   0.00000  -0.00055  -0.00055  -3.12699
   D120       0.02261  -0.00042   0.00000  -0.00022  -0.00022   0.02238
   D121       0.01472   0.00002   0.00000  -0.00001  -0.00001   0.01471
   D122      -3.11942   0.00058   0.00000   0.00032   0.00032  -3.11910
         Item               Value     Threshold  Converged?
 Maximum Force            0.084734     0.000450     NO 
 RMS     Force            0.013206     0.000300     NO 
 Maximum Displacement     0.055320     0.001800     NO 
 RMS     Displacement     0.017433     0.001200     NO 
 Predicted change in Energy=-1.147083D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.087143    2.539909    0.445489
      3          6           0       -2.723806    2.181013   -0.079572
      4          6           0       -2.150013    0.969593   -0.453240
      5          7           0       -1.714534    3.140516   -0.287060
      6          6           0       -0.595679    2.527640   -0.761259
      7          7           0       -0.821333    1.194859   -0.879082
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.938031    1.651498    1.427821
     10          6           0        4.072624    1.033018    0.361085
     11          6           0        2.699108    0.914123    0.239749
     12          7           0        4.586063    0.414943   -0.792150
     13          6           0        3.557535   -0.052652   -1.558816
     14          7           0        2.384993    0.234728   -0.956428
     15          1           0       -3.561650    2.711960    2.623553
     16          1           0       -5.086854    3.499156    2.159842
     17          1           0       -3.557670    4.301499    1.752015
     18          1           0       -4.667671    1.597258    0.547625
     19          1           0       -4.610859    3.161420   -0.316074
     20          1           0       -2.602972   -0.016335   -0.456566
     21          1           0       -1.805399    4.138877   -0.107146
     22          1           0        0.321012    3.049251   -1.002272
     23          1           0        3.465243    3.092673    2.186008
     24          1           0        3.489385    1.539728    3.072703
     25          1           0        4.785125    2.722407    3.311008
     26          1           0        5.607198    0.883451    1.849229
     27          1           0        5.588427    2.415212    0.973394
     28          1           0        1.940428    1.249976    0.927741
     29          1           0        5.571863    0.330063   -1.018223
     30          1           0        3.684146   -0.570295   -2.497601
     31          8           0        0.418247   -0.291452   -3.613871
     32          1           0        0.151246   -1.128692   -4.042473
     33          1           0        0.458742    0.443789   -4.256703
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.279436   -4.414002    3.305151
     36          1           0       -2.640089   -2.392031    3.019031
     37          1           0       -4.072704   -3.779612    2.654227
     38          6           0       -2.488852   -3.529802    0.957919
     39          1           0       -3.164264   -2.711276    0.180868
     40          1           0       -2.723234   -4.697099    0.544114
     41          6           0       -0.767344   -3.088715    0.781692
     42          1           0       -0.126487   -3.853109    1.497871
     43          1           0       -0.646180   -1.967849    1.160773
     44          6           0       -0.298954   -3.168960   -0.663661
     45          8           0       -0.028909   -2.112992   -1.368882
     46          7           0       -0.162190   -4.386139   -1.224825
     47          1           0        0.161263   -4.480434   -2.186137
     48          1           0       -0.384737   -5.239301   -0.705134
     49         30           0        0.491509   -0.206389   -1.547193
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.581207   0.000000
     3  C    2.587901   1.504388   0.000000
     4  C    3.784724   2.650674   1.391547   0.000000
     5  N    3.163896   2.554726   1.407951   2.220397   0.000000
     6  C    4.396113   3.694145   2.261365   2.222238   1.360999
     7  N    4.721401   3.772156   2.287164   1.413322   2.221234
     8  C    8.270342   8.472085   7.329729   7.074496   6.542298
     9  C    9.159845   9.121842   7.826644   7.365036   7.029553
    10  C    8.572995   8.298171   6.906774   6.276015   6.192967
    11  C    7.345908   6.981311   5.578079   4.898703   4.971377
    12  N    9.487849   9.015084   7.553870   6.767365   6.883414
    13  C    8.989783   8.317434   6.828812   5.902830   6.293521
    14  N    7.665303   7.011973   5.536852   4.621635   5.069298
    15  H    1.112948   2.247155   2.879370   3.807258   3.473782
    16  H    1.094274   2.204220   3.512331   4.674603   4.181924
    17  H    1.117089   2.256225   2.923440   4.236301   2.983766
    18  H    2.220463   1.111771   2.124325   2.781059   3.435019
    19  H    2.217652   1.113792   2.139650   3.298284   2.896545
    20  H    4.288901   3.090445   2.232726   1.085006   3.283864
    21  H    3.086496   2.840503   2.162744   3.206696   1.018504
    22  H    5.223561   4.667683   3.297898   3.276031   2.159469
    23  H    7.538820   7.770038   6.653443   6.557760   5.740074
    24  H    7.854860   8.081237   6.996558   6.675339   6.397758
    25  H    8.989677   9.325323   8.256706   8.083197   7.440866
    26  H    9.968452   9.934514   8.649252   8.092164   7.953982
    27  H    9.729156   9.690763   8.381934   8.000535   7.446345
    28  H    6.408785   6.182888   4.861748   4.326365   4.290529
    29  H   10.477378  10.016100   8.551327   7.768885   7.843776
    30  H    9.682354   8.872885   7.380949   6.370878   6.913925
    31  O    7.914245   6.692798   5.336371   4.263307   5.234007
    32  H    8.478783   7.180833   5.909708   4.751966   5.984179
    33  H    8.102910   6.867998   5.531274   4.642027   5.268163
    34  C    6.993143   6.541010   6.287609   5.448281   7.341594
    35  H    8.061248   7.733197   7.426172   6.566989   8.384141
    36  H    5.993917   5.748140   5.524589   4.857711   6.511218
    37  H    7.135261   6.694406   6.694941   5.992332   7.880374
    38  C    7.069733   6.297500   5.809045   4.727657   6.829545
    39  H    6.304322   5.338228   4.918976   3.870349   6.046829
    40  H    8.216736   7.365070   6.906331   5.782274   7.945850
    41  C    7.270584   6.543355   5.686787   4.461692   6.390830
    42  H    8.177565   7.593746   6.756110   5.582110   7.390444
    43  H    6.320025   5.715920   4.802921   3.673571   5.415995
    44  C    7.893832   6.940588   5.902819   4.538537   6.477282
    45  O    7.474356   6.435113   5.230991   3.852248   5.622367
    46  N    9.149824   8.134208   7.141496   5.764603   7.742074
    47  H    9.726220   8.617402   7.558843   6.168284   8.074898
    48  H    9.642944   8.691826   7.805359   6.459878   8.494968
    49  Zn   6.668707   5.698858   4.265191   3.091490   4.201944
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.356874   0.000000
     8  C    5.768239   6.113964   0.000000
     9  C    6.015117   6.220980   1.541073   0.000000
    10  C    5.028579   5.051240   2.534375   1.506443   0.000000
    11  C    3.802772   3.704605   3.046238   2.639699   1.383982
    12  N    5.595972   5.464042   3.871323   2.565389   1.405556
    13  C    4.954109   4.603565   4.772005   3.705387   2.264954
    14  N    3.765627   3.347889   4.425174   3.769599   2.284996
    15  H    4.504210   4.698871   7.685773   8.648637   8.137552
    16  H    5.444936   5.721845   9.287252  10.219981   9.654709
    17  H    4.270423   4.905245   7.971293   8.905310   8.416593
    18  H    4.377203   4.122103   9.034539   9.646097   8.760475
    19  H    4.089198   4.306373   9.227381   9.823560   8.966132
    20  H    3.254823   2.195393   7.714707   7.949798   6.806855
    21  H    2.118341   3.198673   6.751028   7.349627   6.664590
    22  H    1.081891   2.181490   5.259772   5.401474   4.471972
    23  H    5.049429   5.601001   1.099818   2.195663   2.818055
    24  H    5.688847   5.858142   1.098224   2.194699   2.819538
    25  H    6.750878   7.163982   1.096271   2.171779   3.473289
    26  H    6.927748   6.990470   2.171411   1.102391   2.142862
    27  H    6.423771   6.782769   2.173236   1.101263   2.140804
    28  H    3.304087   3.300753   2.909684   3.065439   2.216851
    29  H    6.552400   6.452920   4.334342   2.851502   2.155076
    30  H    5.561384   5.102422   5.827380   4.681616   3.300548
    31  O    4.136753   3.350336   7.645158   7.044300   5.559584
    32  H    4.969208   4.043740   8.425531   7.782472   6.280249
    33  H    4.203852   3.689312   7.953269   7.337329   5.893327
    34  C    7.265885   6.177916   9.108359   9.450559   8.596554
    35  H    8.219314   7.147950   9.290188   9.612829   8.870525
    36  H    6.532486   5.600798   8.227676   8.735558   7.991005
    37  H    7.970990   6.913831  10.188467  10.592184   9.734797
    38  C    6.575126   5.336443   8.943483   9.067815   8.014269
    39  H    5.910286   4.676614   9.143557   9.286327   8.150139
    40  H    7.643779   6.352786   9.978853   9.989024   8.891088
    41  C    5.826973   4.594572   7.475427   7.445696   6.371098
    42  H    6.785114   5.622695   7.536758   7.480304   6.542099
    43  H    4.889395   3.767547   6.535487   6.659909   5.649055
    44  C    5.705158   4.400250   7.722572   7.418700   6.149587
    45  O    4.714435   3.436527   7.208977   6.831063   5.450940
    46  N    6.942849   5.630413   8.783516   8.336776   7.058047
    47  H    7.191407   5.906169   9.163184   8.571977   7.223935
    48  H    7.770008   6.451302   9.356803   8.964623   7.768326
    49  Zn   3.045421   2.033082   6.018367   5.663392   4.242881
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207849   0.000000
    13  C    2.215037   1.365391   0.000000
    14  N    1.411058   2.214537   1.349190   0.000000
    15  H    6.936269   9.128447   8.707358   7.369905   0.000000
    16  H    8.425577  10.573171  10.058291   8.729039   1.777906
    17  H    7.273825   9.375419   8.974764   7.693473   1.812795
    18  H    7.404788   9.424673   8.649469   7.338851   2.602944
    19  H    7.667783   9.610055   8.865514   7.610357   3.153452
    20  H    5.427951   7.209774   6.258444   5.019232   4.224902
    21  H    5.550671   7.428843   6.959693   5.789909   3.546438
    22  H    3.428808   5.017409   4.517370   3.490510   5.323103
    23  H    3.020094   4.158834   4.891349   4.382886   7.050788
    24  H    3.006917   4.171922   4.898091   4.376825   7.161910
    25  H    4.129648   4.711680   5.737868   5.491830   8.375044
    26  H    3.323907   2.870383   4.085606   4.321476   9.381407
    27  H    3.337615   2.850080   4.077618   4.329054   9.302419
    28  H    1.077833   3.264152   3.239574   2.185968   5.940206
    29  H    3.190038   1.014945   2.120431   3.188894  10.117164
    30  H    3.266020   2.166267   1.079492   2.170502   9.460496
    31  O    4.637470   5.082500   3.759709   3.347681   7.985332
    32  H    5.385361   5.710956   4.350772   4.046260   8.542371
    33  H    5.045645   5.388761   4.138546   3.827005   8.285293
    34  C    7.493366   9.070545   8.373759   7.346549   6.302331
    35  H    7.910215   9.340325   8.760695   7.844020   7.272413
    36  H    6.867466   8.638373   8.052324   6.924998   5.201577
    37  H    8.585936  10.219885   9.479479   8.417459   6.511730
    38  C    6.868709   8.287230   7.415075   6.449092   6.548651
    39  H    6.893919   8.413536   7.434875   6.384876   5.961218
    40  H    7.808985   9.019114   8.089578   7.257309   7.740877
    41  C    5.322847   6.588745   5.779294   4.899343   6.696897
    42  H    5.682725   6.757854   6.112187   5.389020   7.494507
    43  H    4.510543   6.071900   5.360538   4.303707   5.704412
    44  C    5.145492   6.060055   5.038372   4.344465   7.485732
    45  O    4.381004   5.293491   4.140490   3.392467   7.190268
    46  N    6.198773   6.766351   5.720753   5.283237   8.760671
    47  H    6.436367   6.744388   5.615465   5.356297   9.419327
    48  H    6.947484   7.529071   6.570511   6.139996   9.186702
    49  Zn   3.053228   4.209693   3.069900   2.031962   6.506918
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.774396   0.000000
    18  H    2.528275   3.161578   0.000000
    19  H    2.543776   2.585726   1.787682   0.000000
    20  H    5.037255   4.942972   2.806255   3.761579   0.000000
    21  H    4.039359   2.559957   3.883445   2.978200   4.245469
    22  H    6.280636   4.919186   5.421939   4.980642   4.271451
    23  H    8.561792   7.139392   8.429997   8.455091   7.312480
    24  H    8.844464   7.683266   8.539138   8.929034   7.210679
    25  H    9.969177   8.632857   9.912497  10.081318   8.733803
    26  H   11.013679   9.781989  10.381552  10.690480   8.575150
    27  H   10.795565   9.370989  10.297469  10.307521   8.663500
    28  H    7.480614   6.341948   6.628127   6.936863   4.915520
    29  H   11.565098  10.334161  10.435790  10.592328   8.201425
    30  H   10.732318   9.707601   9.150111   9.353709   6.633291
    31  O    8.832361   8.105298   6.837531   6.934673   4.378587
    32  H    9.344697   8.764651   7.191784   7.414091   4.656369
    33  H    9.014486   8.192569   7.119844   6.972441   4.901719
    34  C    7.396667   7.917992   5.789678   7.482656   4.615758
    35  H    8.474160   8.944611   7.031561   8.714116   5.796090
    36  H    6.436687   6.873909   5.112080   6.771092   4.210117
    37  H    7.365689   8.147613   5.805384   7.569031   5.098961
    38  C    7.589498   7.943691   5.585905   7.134313   3.789227
    39  H    6.795745   7.197380   4.578014   6.068620   2.825611
    40  H    8.681928   9.117569   6.587851   8.127692   4.788045
    41  C    7.997343   7.958813   6.101285   7.419022   3.787127
    42  H    8.893775   8.850719   7.157640   8.520775   4.967256
    43  H    7.113780   6.937656   5.409097   6.648997   3.202066
    44  C    8.681009   8.500734   6.577973   7.667271   3.910297
    45  O    8.338519   7.958507   6.241559   7.065556   3.442976
    46  N    9.893743   9.791114   7.696881   8.808072   5.063874
    47  H   10.493051  10.318035   8.229847   9.201533   5.528162
    48  H   10.328534  10.350456   8.164035   9.411886   5.679940
    49  Zn   7.654496   6.899397   5.853080   6.236341   3.286548
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.551501   0.000000
    23  H    5.842326   4.478081   0.000000
    24  H    6.700877   5.377980   1.788421   0.000000
    25  H    7.558120   6.216069   1.773361   1.770442   0.000000
    26  H    8.328973   6.384788   3.095489   2.532335   2.488848
    27  H    7.668589   5.661354   2.537183   3.095085   2.490804
    28  H    4.842310   3.095941   2.702560   2.661595   3.992533
    29  H    8.352312   5.913178   4.726199   4.747176   5.008444
    30  H    7.617459   5.162151   5.949912   5.959733   6.767126
    31  O    6.072029   4.241487   7.373947   7.582572   8.723929
    32  H    6.860214   5.169802   8.221708   8.299962   9.506708
    33  H    5.999903   4.171179   7.587105   8.006627   9.009992
    34  C    8.190588   8.127824   9.191646   8.173158   9.937494
    35  H    9.220640   9.000909   9.518613   8.293385  10.041733
    36  H    7.288515   7.385564   8.249302   7.282311   9.020895
    37  H    8.687250   8.905509  10.211179   9.255036  11.007668
    38  C    7.772394   7.417657   8.989807   8.118606   9.876128
    39  H    6.989568   6.835982   9.036414   8.408614  10.124993
    40  H    8.907358   8.465500  10.083334   9.159062  10.912390
    41  C    7.355656   6.483955   7.622103   6.692604   8.425942
    42  H    8.322659   7.354832   7.849710   6.681116   8.405285
    43  H    6.343777   5.548470   6.600288   5.749911   7.491402
    44  C    7.482216   6.258208   7.842056   7.105186   8.738081
    45  O    6.620706   5.187061   7.207308   6.741546   8.273898
    46  N    8.753584   7.454398   8.984692   8.180382   9.776561
    47  H    9.081986   7.623858   9.347935   8.658761  10.172494
    48  H    9.504004   8.323850   9.623038   8.673876  10.307555
    49  Zn   5.121607   3.305330   5.802043   5.777510   7.114430
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.764577   0.000000
    28  H    3.798510   3.829851   0.000000
    29  H    2.920576   2.883515   4.221413   0.000000
    30  H    4.970557   4.958563   4.252870   2.561773   0.000000
    31  O    7.625686   7.422924   5.031827   5.803743   3.462645
    32  H    8.278181   8.202507   5.793294   6.376296   3.896129
    33  H    7.998894   7.586442   5.451953   6.053486   3.811304
    34  C    9.596566  10.469646   6.981565   9.941602   8.769770
    35  H    9.611540  10.676073   7.452515  10.141036   9.165715
    36  H    8.950696   9.746933   6.214406   9.547008   8.587660
    37  H   10.774631  11.599073   8.027158  11.108284   9.849354
    38  C    9.263760  10.029251   6.516572   9.153077   7.668456
    39  H    9.625177  10.174409   6.504400   9.327780   7.658899
    40  H   10.111477  10.947739   7.567339   9.824556   8.205917
    41  C    7.586337   8.409863   5.116404   7.423832   6.075522
    42  H    7.445374   8.498657   5.535220   7.503389   6.423519
    43  H    6.907142   7.623429   4.135123   6.977999   5.838543
    44  C    7.590736   8.277934   5.203305   6.843637   5.097204
    45  O    7.148469   7.585866   4.523529   6.120468   4.176207
    46  N    8.396679   9.173884   6.389079   7.427288   5.565512
    47  H    8.643706   9.326665   6.760123   7.333451   5.272277
    48  H    8.939583   9.853311   7.084024   8.160694   6.447354
    49  Zn   6.236482   6.261368   3.216467   5.135911   3.350916
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977732   0.000000
    33  H    0.977473   1.616523   0.000000
    34  C    7.671435   7.604344   8.527928   0.000000
    35  H    8.493867   8.407677   9.395605   1.324079   0.000000
    36  H    7.600082   7.697559   8.401247   1.293669   2.073717
    37  H    8.463153   8.349546   9.280737   1.226090   2.010463
    38  C    6.311846   6.143237   7.188187   1.588602   2.516974
    39  H    5.752389   5.597659   6.540081   2.481404   3.666515
    40  H    6.824036   6.483282   7.720204   2.269977   2.810769
    41  C    5.343340   5.287538   6.274337   2.759606   3.226554
    42  H    6.253962   6.180210   7.205620   2.943180   2.866365
    43  H    5.171125   5.330463   6.032073   3.046125   3.639992
    44  C    4.183081   3.972624   5.151312   4.098101   4.606941
    45  O    2.925394   2.854713   3.887730   5.014061   5.675042
    46  N    4.776077   4.318372   5.736379   4.683064   5.000419
    47  H    4.433061   3.831482   5.350113   5.660429   6.009631
    48  H    5.795407   5.321862   6.754452   4.395884   4.511473
    49  Zn   2.069725   2.681947   2.786620   6.237797   6.994811
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.027523   0.000000
    38  C    2.359147   2.334192   0.000000
    39  H    2.903764   2.843256   1.315285   0.000000
    40  H    3.383115   2.667476   1.260457   2.066385   0.000000
    41  C    2.999705   3.861234   1.785834   2.499735   2.543394
    42  H    3.281291   4.112808   2.444758   3.502337   2.892243
    43  H    2.758392   4.153788   2.424105   2.802435   3.484714
    44  C    4.432465   5.061863   2.748706   3.022036   3.109834
    45  O    5.113698   5.942668   3.670514   3.548256   4.194825
    46  N    5.303467   5.541393   3.303187   3.713972   3.128065
    47  H    6.269192   6.468906   4.220415   4.448793   3.977630
    48  H    5.202208   5.197797   3.180477   3.860269   2.706136
    49  Zn   5.952675   7.159043   5.118908   4.756609   5.905474
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.227969   0.000000
    43  H    1.189421   1.984419   0.000000
    44  C    1.521470   2.273769   2.211739   0.000000
    45  O    2.474326   3.354967   2.607919   1.298203   0.000000
    46  N    2.464879   2.774612   3.431246   1.347269   2.281603
    47  H    3.406934   3.748100   4.262259   2.061479   2.511743
    48  H    2.642359   2.615618   3.775230   2.072533   3.215740
    49  Zn   3.913594   4.790919   3.424932   3.190970   1.984380
                   46         47         48         49
    46  N    0.000000
    47  H    1.018643   0.000000
    48  H    1.023470   1.751389   0.000000
    49  Zn   4.242824   4.334140   5.177555   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.670763   -4.354169    0.987477
      2          6           0        3.731324   -3.354187   -0.235873
      3          6           0        2.428134   -2.659620   -0.523022
      4          6           0        2.079760   -1.315327   -0.611988
      5          7           0        1.232589   -3.361837   -0.767750
      6          6           0        0.223387   -2.476493   -0.991346
      7          7           0        0.701443   -1.209486   -0.906127
      8          6           0       -4.037699   -2.023029    2.870014
      9          6           0       -4.813048   -1.042764    1.968448
     10          6           0       -3.935541   -0.399850    0.926329
     11          6           0       -2.581701   -0.511904    0.661816
     12          7           0       -4.411045    0.510091   -0.033614
     13          6           0       -3.379002    0.920454   -0.827832
     14          7           0       -2.240999    0.314810   -0.429765
     15          1           0        3.370409   -3.840679    1.928098
     16          1           0        4.660799   -4.788900    1.155622
     17          1           0        2.972350   -5.206647    0.804753
     18          1           0        4.496078   -2.570084   -0.045167
     19          1           0        4.052237   -3.903460   -1.150120
     20          1           0        2.719699   -0.446118   -0.501578
     21          1           0        1.135951   -4.375730   -0.773408
     22          1           0       -0.796650   -2.766775   -1.205235
     23          1           0       -3.600675   -2.845718    2.285384
     24          1           0       -3.236118   -1.512825    3.420700
     25          1           0       -4.717910   -2.463361    3.608410
     26          1           0       -5.275559   -0.260691    2.592716
     27          1           0       -5.640170   -1.574248    1.472288
     28          1           0       -1.849975   -1.105353    1.185379
     29          1           0       -5.375313    0.814530   -0.120901
     30          1           0       -3.478858    1.622162   -1.642042
     31          8           0       -0.443504    0.972231   -3.176359
     32          1           0       -0.051330    1.813112   -3.484706
     33          1           0       -0.685869    0.393235   -3.925676
     34          6           0        3.951936    2.349630    2.958279
     35          1           0        3.610137    3.135852    3.967345
     36          1           0        3.531082    1.174575    3.298435
     37          1           0        5.176805    2.322016    3.005482
     38          6           0        3.435782    2.693355    1.495715
     39          1           0        3.863791    1.929406    0.514306
     40          1           0        3.863747    3.855706    1.262180
     41          6           0        1.652111    2.614807    1.456310
     42          1           0        1.241728    3.331885    2.364766
     43          1           0        1.340990    1.483277    1.650125
     44          6           0        1.087433    3.053592    0.113373
     45          8           0        0.551246    2.218922   -0.723980
     46          7           0        1.150633    4.359745   -0.210826
     47          1           0        0.771654    4.693226   -1.095585
     48          1           0        1.583814    5.042887    0.416201
     49         30           0       -0.355165    0.508642   -1.161156
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1998897      0.1577971      0.1202215
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1903.6757449620 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12336 LenP2D=   47151.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000164    0.001088    0.000641 Ang=  -0.15 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.97741730     A.U. after   10 cycles
            NFock= 10  Conv=0.65D-08     -V/T= 1.9610
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12336 LenP2D=   47151.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.006417562    0.001349100    0.004661514
      3        6           0.002285501   -0.000561579    0.001207603
      4        6          -0.000657220    0.003934079   -0.000067265
      5        7          -0.002173879   -0.001410034    0.000414247
      6        6           0.001562386   -0.004344658   -0.001311341
      7        7          -0.000308193    0.003898705    0.001120930
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.001190271   -0.001039787   -0.001021268
     10        6           0.001717688   -0.000319127   -0.000626773
     11        6          -0.001197253   -0.000607052    0.000229395
     12        7          -0.000708034   -0.000341424   -0.000233373
     13        6           0.000752358    0.000482214    0.001141858
     14        7          -0.000795318    0.000252983   -0.000866800
     15        1          -0.003236066    0.005317584   -0.008927117
     16        1          -0.000937864   -0.000136941   -0.001064686
     17        1          -0.004189083   -0.011078350    0.000161816
     18        1           0.003986308    0.009811154   -0.000218123
     19        1           0.002460780   -0.004865961    0.007489132
     20        1           0.002218047    0.004708232    0.000307748
     21        1          -0.000414670   -0.003646475   -0.000300907
     22        1          -0.001536208   -0.001914437    0.000368789
     23        1           0.001061995   -0.001193254    0.000951697
     24        1           0.000361188    0.000775800   -0.000156957
     25        1          -0.001119612   -0.000242106   -0.000699862
     26        1          -0.001152487    0.001017289   -0.001057756
     27        1          -0.000637940   -0.000779832    0.000357451
     28        1           0.000098015   -0.000137385   -0.000425216
     29        1          -0.000050823   -0.000052787   -0.000081059
     30        1           0.000078920    0.000495357    0.000731162
     31        8          -0.000624030   -0.000257195   -0.000421437
     32        1           0.000310433    0.000505830   -0.000021801
     33        1           0.000133757   -0.000742580    0.000723847
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.030544154    0.049791401   -0.057117026
     36        1          -0.015312551   -0.066491082   -0.027141321
     37        1           0.057768569    0.012555790   -0.009335816
     38        6           0.001159314   -0.016263953   -0.034923184
     39        1           0.037417933   -0.047422950    0.051371442
     40        1           0.018338529    0.063070514    0.013528776
     41        6          -0.017967411   -0.006633474    0.040767909
     42        1          -0.031866965    0.038602376   -0.034238984
     43        1          -0.005589161   -0.047835527   -0.012004404
     44        6           0.000188720    0.000566270    0.005520057
     45        8          -0.001849044   -0.003990827    0.003029792
     46        7          -0.001365780   -0.004047510    0.001827071
     47        1          -0.001577261   -0.000067393    0.002869113
     48        1           0.001709984    0.007056123   -0.004103749
     49       30           0.000230143    0.000038892    0.000702500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.066491082 RMS     0.015847534

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.081049386 RMS     0.012693696
 Search for a local minimum.
 Step number  50 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   50   46
 ITU=  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01636226 RMS(Int)=  0.00002153
 Iteration  2 RMS(Cart)=  0.00004899 RMS(Int)=  0.00000205
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000205
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604  -0.00781   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00151   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00399   0.00000   0.00000   0.00000   3.45367
    X8        7.77081   0.00021   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00190   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00137   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.01040   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.02180   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.05951   0.00000   0.00000   0.00000   4.72041
    R1        2.98805  -0.01569   0.00000  -0.00971  -0.00971   2.97834
    R2        2.10317  -0.01069   0.00000  -0.00659  -0.00659   2.09657
    R3        2.06788   0.00053   0.00000   0.00033   0.00033   2.06821
    R4        2.11099  -0.01176   0.00000  -0.00725  -0.00725   2.10374
    R5        2.84288  -0.00045   0.00000  -0.00037  -0.00037   2.84251
    R6        2.10094  -0.01042   0.00000  -0.00643  -0.00643   2.09451
    R7        2.10476  -0.00899   0.00000  -0.00555  -0.00555   2.09921
    R8        2.62964  -0.00560   0.00000  -0.00357  -0.00357   2.62607
    R9        2.66064  -0.00407   0.00000  -0.00250  -0.00250   2.65815
   R10        2.67079  -0.00227   0.00000  -0.00148  -0.00148   2.66931
   R11        2.05036  -0.00521   0.00000  -0.00321  -0.00321   2.04715
   R12        2.57192   0.00066   0.00000   0.00042   0.00042   2.57233
   R13        1.92469  -0.00359   0.00000  -0.00222  -0.00222   1.92248
   R14        2.56412  -0.00702   0.00000  -0.00435  -0.00435   2.55977
   R15        2.04448  -0.00231   0.00000  -0.00142  -0.00142   2.04305
   R16        3.84197  -0.00065   0.00000  -0.00052  -0.00052   3.84145
   R17        2.91221   0.00154   0.00000   0.00098   0.00098   2.91319
   R18        2.07835  -0.00182   0.00000  -0.00113  -0.00113   2.07723
   R19        2.07534  -0.00081   0.00000  -0.00050  -0.00050   2.07485
   R20        2.07165  -0.00126   0.00000  -0.00078  -0.00078   2.07087
   R21        2.84676  -0.00032   0.00000  -0.00020  -0.00020   2.84657
   R22        2.08322  -0.00181   0.00000  -0.00112  -0.00112   2.08210
   R23        2.08108  -0.00107   0.00000  -0.00066  -0.00066   2.08043
   R24        2.61535   0.00143   0.00000   0.00081   0.00081   2.61615
   R25        2.65612  -0.00096   0.00000  -0.00056  -0.00056   2.65556
   R26        2.66651  -0.00015   0.00000  -0.00013  -0.00013   2.66639
   R27        2.03681  -0.00038   0.00000  -0.00024  -0.00024   2.03657
   R28        2.58021  -0.00170   0.00000  -0.00100  -0.00100   2.57922
   R29        1.91797  -0.00003   0.00000  -0.00002  -0.00002   1.91795
   R30        2.54960  -0.00035   0.00000  -0.00021  -0.00021   2.54939
   R31        2.03994  -0.00086   0.00000  -0.00053  -0.00053   2.03941
   R32        3.83985  -0.00063   0.00000  -0.00042  -0.00042   3.83944
   R33        1.84764  -0.00051   0.00000  -0.00031  -0.00031   1.84733
   R34        1.84716  -0.00103   0.00000  -0.00063  -0.00063   1.84652
   R35        3.91121  -0.00025   0.00000  -0.00016  -0.00016   3.91106
   R36        2.50215  -0.08105   0.00000  -0.05000  -0.05000   2.45215
   R37        2.44468  -0.07337   0.00000  -0.04526  -0.04526   2.39942
   R38        2.31697  -0.05981   0.00000  -0.03689  -0.03690   2.28008
   R39        3.00202  -0.03366   0.00000  -0.02076  -0.02076   2.98126
   R40        2.48553  -0.07908   0.00000  -0.04878  -0.04878   2.43674
   R41        2.38192  -0.06626   0.00000  -0.04088  -0.04088   2.34104
   R42        3.37474  -0.06093   0.00000  -0.03756  -0.03756   3.33718
   R43        2.32053  -0.06063   0.00000  -0.03740  -0.03740   2.28312
   R44        2.24768  -0.04947   0.00000  -0.03052  -0.03052   2.21716
   R45        2.87516  -0.00997   0.00000  -0.00614  -0.00614   2.86902
   R46        2.45325  -0.00607   0.00000  -0.00380  -0.00380   2.44945
   R47        2.54597  -0.00303   0.00000  -0.00187  -0.00187   2.54410
   R48        3.74993  -0.00072   0.00000  -0.00048  -0.00048   3.74946
   R49        1.92496  -0.00320   0.00000  -0.00198  -0.00198   1.92298
   R50        1.93408  -0.00834   0.00000  -0.00514  -0.00514   1.92894
    A1        1.95243  -0.00164   0.00000  -0.00101  -0.00101   1.95142
    A2        1.91291  -0.00093   0.00000  -0.00057  -0.00057   1.91233
    A3        1.96060  -0.00093   0.00000  -0.00057  -0.00057   1.96003
    A4        1.87297   0.00190   0.00000   0.00117   0.00117   1.87414
    A5        1.89822   0.00058   0.00000   0.00036   0.00036   1.89858
    A6        1.86253   0.00130   0.00000   0.00080   0.00080   1.86333
    A7        1.98940  -0.00235   0.00000  -0.00163  -0.00164   1.98776
    A8        1.91735  -0.00037   0.00000  -0.00022  -0.00022   1.91714
    A9        1.91158  -0.00062   0.00000  -0.00029  -0.00029   1.91129
   A10        1.87863   0.00187   0.00000   0.00121   0.00121   1.87984
   A11        1.89716   0.00223   0.00000   0.00143   0.00143   1.89860
   A12        1.86546  -0.00061   0.00000  -0.00040  -0.00040   1.86506
   A13        2.31188   0.00048   0.00000   0.00022   0.00022   2.31210
   A14        2.13943   0.00164   0.00000   0.00107   0.00107   2.14050
   A15        1.83187  -0.00213   0.00000  -0.00129  -0.00129   1.83058
   A16        1.90689   0.00258   0.00000   0.00159   0.00159   1.90848
   A17        2.23921  -0.00135   0.00000  -0.00083  -0.00083   2.23839
   A18        2.13694  -0.00123   0.00000  -0.00076  -0.00076   2.13618
   A19        1.91109   0.00098   0.00000   0.00058   0.00058   1.91167
   A20        2.18711  -0.00127   0.00000  -0.00077  -0.00077   2.18633
   A21        2.18498   0.00029   0.00000   0.00019   0.00019   2.18517
   A22        1.91331  -0.00078   0.00000  -0.00053  -0.00053   1.91278
   A23        2.16164   0.00132   0.00000   0.00084   0.00084   2.16248
   A24        2.20823  -0.00054   0.00000  -0.00031  -0.00031   2.20792
   A25        1.86162  -0.00065   0.00000  -0.00035  -0.00035   1.86126
   A26        2.20959   0.00145   0.00000   0.00070   0.00070   2.21029
   A27        2.21196  -0.00080   0.00000  -0.00035  -0.00035   2.21162
   A28        1.94416   0.00028   0.00000   0.00017   0.00017   1.94433
   A29        1.94450   0.00033   0.00000   0.00021   0.00020   1.94470
   A30        1.91491   0.00047   0.00000   0.00029   0.00029   1.91520
   A31        1.90078  -0.00030   0.00000  -0.00019  -0.00019   1.90059
   A32        1.87983  -0.00047   0.00000  -0.00029  -0.00029   1.87954
   A33        1.87731  -0.00036   0.00000  -0.00022  -0.00022   1.87709
   A34        1.96395   0.00237   0.00000   0.00142   0.00142   1.96537
   A35        1.90822  -0.00019   0.00000  -0.00009  -0.00009   1.90813
   A36        1.91184  -0.00078   0.00000  -0.00049  -0.00049   1.91135
   A37        1.91066  -0.00106   0.00000  -0.00064  -0.00064   1.91002
   A38        1.90900  -0.00075   0.00000  -0.00045  -0.00045   1.90856
   A39        1.85709   0.00030   0.00000   0.00018   0.00018   1.85727
   A40        2.30161   0.00139   0.00000   0.00076   0.00076   2.30237
   A41        2.15518  -0.00137   0.00000  -0.00073  -0.00073   2.15445
   A42        1.82639  -0.00002   0.00000  -0.00003  -0.00003   1.82636
   A43        1.91411  -0.00052   0.00000  -0.00028  -0.00028   1.91383
   A44        2.23425   0.00051   0.00000   0.00029   0.00029   2.23454
   A45        2.13464   0.00002   0.00000  -0.00001  -0.00001   2.13464
   A46        1.91360   0.00003   0.00000   0.00002   0.00002   1.91361
   A47        2.18259   0.00009   0.00000   0.00005   0.00005   2.18264
   A48        2.18700  -0.00012   0.00000  -0.00007  -0.00007   2.18693
   A49        1.90817   0.00096   0.00000   0.00056   0.00056   1.90873
   A50        2.17023  -0.00067   0.00000  -0.00039  -0.00039   2.16984
   A51        2.20478  -0.00029   0.00000  -0.00016  -0.00016   2.20461
   A52        1.86250  -0.00044   0.00000  -0.00026  -0.00026   1.86224
   A53        2.16328   0.00100   0.00000   0.00039   0.00039   2.16368
   A54        2.25725  -0.00055   0.00000  -0.00013  -0.00013   2.25711
   A55        1.94672  -0.00011   0.00000  -0.00007  -0.00007   1.94665
   A56        2.07439   0.00038   0.00000   0.00024   0.00024   2.07463
   A57        2.24503  -0.00024   0.00000  -0.00015  -0.00015   2.24488
   A58        1.82863   0.00416   0.00000   0.00257   0.00258   1.83121
   A59        1.81514   0.00873   0.00000   0.00538   0.00538   1.82051
   A60        2.08205  -0.01836   0.00000  -0.01133  -0.01133   2.07073
   A61        1.86964  -0.00251   0.00000  -0.00155  -0.00155   1.86808
   A62        1.91018   0.00857   0.00000   0.00528   0.00529   1.91547
   A63        1.94433   0.00046   0.00000   0.00028   0.00028   1.94460
   A64        2.04379  -0.00897   0.00000  -0.00558  -0.00558   2.03821
   A65        1.83360   0.00926   0.00000   0.00572   0.00573   1.83933
   A66        1.91274   0.00365   0.00000   0.00233   0.00233   1.91507
   A67        1.86177   0.00027   0.00000   0.00017   0.00018   1.86195
   A68        1.85772   0.00379   0.00000   0.00231   0.00231   1.86004
   A69        1.95583  -0.00894   0.00000  -0.00554  -0.00554   1.95029
   A70        1.86689   0.00036   0.00000   0.00028   0.00029   1.86717
   A71        1.87497  -0.00046   0.00000  -0.00030  -0.00030   1.87467
   A72        1.95787  -0.00318   0.00000  -0.00204  -0.00204   1.95583
   A73        1.92577  -0.00162   0.00000  -0.00101  -0.00101   1.92476
   A74        1.93965   0.00101   0.00000   0.00067   0.00067   1.94032
   A75        1.89769   0.00373   0.00000   0.00229   0.00229   1.89999
   A76        2.13790   0.00186   0.00000   0.00090   0.00090   2.13880
   A77        2.06528  -0.00099   0.00000  -0.00050  -0.00051   2.06478
   A78        2.08000  -0.00087   0.00000  -0.00039  -0.00039   2.07961
   A79        2.10475   0.00062   0.00000   0.00038   0.00038   2.10513
   A80        2.11710  -0.00049   0.00000  -0.00030  -0.00030   2.11680
   A81        2.06131  -0.00013   0.00000  -0.00008  -0.00008   2.06122
   A82        1.93539  -0.00087   0.00000  -0.00066  -0.00066   1.93472
   A83        1.91092   0.00033   0.00000   0.00042   0.00042   1.91134
   A84        2.05255   0.00082   0.00000   0.00026   0.00026   2.05280
   A85        1.90945   0.00012   0.00000   0.00004   0.00003   1.90948
   A86        2.01179   0.00072   0.00000   0.00068   0.00069   2.01248
   A87        1.61176  -0.00116   0.00000  -0.00071  -0.00071   1.61105
   A88        2.77587   0.00181   0.00000   0.00114   0.00115   2.77701
   A89        3.52452  -0.00279   0.00000  -0.00125  -0.00125   3.52327
    D1       -1.02954   0.00072   0.00000   0.00046   0.00046  -1.02907
    D2        1.08023   0.00125   0.00000   0.00075   0.00075   1.08098
    D3        3.12416  -0.00007   0.00000  -0.00004  -0.00004   3.12412
    D4       -3.10476   0.00000   0.00000   0.00002   0.00002  -3.10474
    D5       -0.99499   0.00052   0.00000   0.00030   0.00030  -0.99469
    D6        1.04894  -0.00080   0.00000  -0.00049  -0.00049   1.04845
    D7        1.11111  -0.00043   0.00000  -0.00025  -0.00025   1.11087
    D8       -3.06230   0.00010   0.00000   0.00004   0.00004  -3.06227
    D9       -1.01837  -0.00123   0.00000  -0.00075  -0.00075  -1.01912
   D10        2.16329   0.00012   0.00000  -0.00002  -0.00002   2.16327
   D11       -0.97452   0.00009   0.00000   0.00001   0.00001  -0.97451
   D12        0.03207   0.00078   0.00000   0.00045   0.00045   0.03252
   D13       -3.10574   0.00075   0.00000   0.00048   0.00048  -3.10526
   D14       -1.98248  -0.00063   0.00000  -0.00045  -0.00045  -1.98294
   D15        1.16289  -0.00066   0.00000  -0.00042  -0.00042   1.16247
   D16       -3.13944  -0.00001   0.00000   0.00011   0.00011  -3.13933
   D17        0.02049  -0.00012   0.00000  -0.00007  -0.00007   0.02042
   D18       -0.00115   0.00002   0.00000   0.00009   0.00009  -0.00106
   D19       -3.12440  -0.00009   0.00000  -0.00009  -0.00009  -3.12449
   D20        3.13883   0.00000   0.00000  -0.00008  -0.00008   3.13875
   D21        0.00089   0.00006   0.00000   0.00000   0.00000   0.00089
   D22        0.00013  -0.00003   0.00000  -0.00006  -0.00006   0.00007
   D23       -3.13781   0.00003   0.00000   0.00002   0.00002  -3.13779
   D24        0.00175   0.00000   0.00000  -0.00009  -0.00009   0.00167
   D25       -3.13477   0.00010   0.00000  -0.00010  -0.00010  -3.13487
   D26        3.12630   0.00010   0.00000   0.00008   0.00008   3.12637
   D27       -0.01023   0.00020   0.00000   0.00007   0.00007  -0.01016
   D28        0.00099   0.00003   0.00000   0.00001   0.00001   0.00099
   D29        3.13992   0.00004   0.00000   0.00008   0.00008   3.14000
   D30        3.13893  -0.00004   0.00000  -0.00007  -0.00007   3.13885
   D31       -0.00532  -0.00002   0.00000   0.00000   0.00000  -0.00532
   D32       -0.00166  -0.00001   0.00000   0.00005   0.00005  -0.00161
   D33        3.13485  -0.00011   0.00000   0.00007   0.00007   3.13492
   D34       -3.14051  -0.00003   0.00000  -0.00003  -0.00003  -3.14054
   D35       -0.00400  -0.00013   0.00000  -0.00001  -0.00001  -0.00401
   D36       -2.52160  -0.00050   0.00000  -0.00024  -0.00024  -2.52184
   D37        1.65298  -0.00031   0.00000  -0.00013  -0.00013   1.65285
   D38       -0.15405   0.00051   0.00000   0.00036   0.00036  -0.15369
   D39        0.62605  -0.00038   0.00000  -0.00025  -0.00025   0.62580
   D40       -1.48256  -0.00019   0.00000  -0.00014  -0.00014  -1.48270
   D41        2.99360   0.00063   0.00000   0.00034   0.00034   2.99394
   D42       -1.06103  -0.00004   0.00000  -0.00002  -0.00002  -1.06105
   D43        3.09514  -0.00014   0.00000  -0.00009  -0.00009   3.09506
   D44        1.06642   0.00005   0.00000   0.00003   0.00003   1.06645
   D45        1.06532   0.00000   0.00000   0.00001   0.00001   1.06533
   D46       -1.06169  -0.00010   0.00000  -0.00006  -0.00006  -1.06175
   D47       -3.09041   0.00010   0.00000   0.00005   0.00005  -3.09036
   D48       -3.14091   0.00007   0.00000   0.00005   0.00005  -3.14086
   D49        1.01526  -0.00003   0.00000  -0.00002  -0.00002   1.01524
   D50       -1.01346   0.00016   0.00000   0.00009   0.00009  -1.01336
   D51       -0.02702  -0.00025   0.00000  -0.00018  -0.00018  -0.02720
   D52        3.11802  -0.00037   0.00000  -0.00026  -0.00026   3.11775
   D53        2.09860   0.00034   0.00000   0.00020   0.00020   2.09881
   D54       -1.03954   0.00023   0.00000   0.00012   0.00012  -1.03942
   D55       -2.15608  -0.00032   0.00000  -0.00020  -0.00020  -2.15628
   D56        0.98896  -0.00044   0.00000  -0.00028  -0.00028   0.98868
   D57       -3.13444  -0.00049   0.00000  -0.00034  -0.00034  -3.13477
   D58       -0.01331  -0.00003   0.00000  -0.00002  -0.00002  -0.01334
   D59        0.00419  -0.00039   0.00000  -0.00027  -0.00027   0.00392
   D60        3.12531   0.00006   0.00000   0.00005   0.00005   3.12536
   D61        3.13553   0.00041   0.00000   0.00029   0.00029   3.13582
   D62       -0.00569   0.00013   0.00000   0.00009   0.00009  -0.00560
   D63       -0.00341   0.00032   0.00000   0.00022   0.00022  -0.00319
   D64        3.13856   0.00004   0.00000   0.00003   0.00003   3.13858
   D65       -0.00350   0.00032   0.00000   0.00022   0.00022  -0.00329
   D66        3.12046   0.00045   0.00000   0.00032   0.00032   3.12078
   D67       -3.12602  -0.00011   0.00000  -0.00008  -0.00008  -3.12609
   D68       -0.00206   0.00002   0.00000   0.00002   0.00002  -0.00203
   D69        0.00135  -0.00013   0.00000  -0.00010  -0.00010   0.00125
   D70       -3.13920  -0.00026   0.00000  -0.00018  -0.00018  -3.13938
   D71       -3.14062   0.00015   0.00000   0.00010   0.00010  -3.14052
   D72        0.00202   0.00002   0.00000   0.00002   0.00002   0.00204
   D73        0.00128  -0.00011   0.00000  -0.00007  -0.00007   0.00121
   D74       -3.12140  -0.00027   0.00000  -0.00019  -0.00019  -3.12159
   D75       -3.14139   0.00002   0.00000   0.00002   0.00002  -3.14137
   D76        0.01912  -0.00013   0.00000  -0.00010  -0.00010   0.01902
   D77        0.53738   0.00004   0.00000  -0.00016  -0.00017   0.53721
   D78        2.64685  -0.00003   0.00000  -0.00005  -0.00005   2.64681
   D79       -1.84960  -0.00102   0.00000  -0.00056  -0.00056  -1.85016
   D80       -2.62605   0.00020   0.00000  -0.00004  -0.00004  -2.62609
   D81       -0.51657   0.00013   0.00000   0.00008   0.00008  -0.51649
   D82        1.27016  -0.00086   0.00000  -0.00043  -0.00043   1.26972
   D83       -2.07226  -0.00051   0.00000  -0.00026  -0.00026  -2.07252
   D84        2.08664   0.00029   0.00000   0.00027   0.00028   2.08692
   D85        0.02954  -0.00004   0.00000  -0.00018  -0.00018   0.02937
   D86        0.85399  -0.00033   0.00000  -0.00015  -0.00015   0.85384
   D87       -1.27030   0.00046   0.00000   0.00038   0.00038  -1.26991
   D88        2.95579   0.00014   0.00000  -0.00007  -0.00007   2.95572
   D89        3.07460  -0.00031   0.00000  -0.00019  -0.00019   3.07441
   D90        1.01293  -0.00216   0.00000  -0.00132  -0.00131   1.01162
   D91       -1.09143   0.00121   0.00000   0.00073   0.00074  -1.09069
   D92       -1.10479  -0.00088   0.00000  -0.00054  -0.00055  -1.10534
   D93        3.11673  -0.00273   0.00000  -0.00167  -0.00167   3.11505
   D94        1.01237   0.00064   0.00000   0.00039   0.00038   1.01275
   D95        0.95951   0.00174   0.00000   0.00107   0.00107   0.96058
   D96       -1.10216  -0.00012   0.00000  -0.00006  -0.00006  -1.10221
   D97        3.07667   0.00325   0.00000   0.00200   0.00199   3.07867
   D98        0.92264   0.00438   0.00000   0.00273   0.00273   0.92537
   D99       -1.14496   0.00633   0.00000   0.00392   0.00392  -1.14104
   D100       3.05372   0.00392   0.00000   0.00250   0.00250   3.05622
   D101      -3.13472  -0.00185   0.00000  -0.00114  -0.00114  -3.13586
   D102       1.08086   0.00010   0.00000   0.00005   0.00005   1.08091
   D103      -1.00364  -0.00231   0.00000  -0.00137  -0.00137  -1.00501
   D104      -1.10574  -0.00400   0.00000  -0.00248  -0.00248  -1.10821
   D105       3.10984  -0.00205   0.00000  -0.00129  -0.00128   3.10856
   D106       1.02534  -0.00446   0.00000  -0.00271  -0.00271   1.02263
   D107       1.89966   0.00007   0.00000  -0.00002  -0.00002   1.89964
   D108      -1.24183   0.00102   0.00000   0.00052   0.00052  -1.24130
   D109      -2.29445  -0.00093   0.00000  -0.00057  -0.00057  -2.29502
   D110       0.84725   0.00002   0.00000  -0.00003  -0.00003   0.84722
   D111      -0.17149   0.00016   0.00000   0.00011   0.00011  -0.17138
   D112       2.97021   0.00110   0.00000   0.00065   0.00065   2.97086
   D113      -0.72435   0.00001   0.00000   0.00026   0.00026  -0.72409
   D114       1.45563   0.00108   0.00000   0.00068   0.00068   1.45631
   D115      -2.78628   0.00013   0.00000   0.00027   0.00027  -2.78601
   D116       2.56688  -0.00040   0.00000  -0.00020  -0.00020   2.56668
   D117      -1.53632   0.00067   0.00000   0.00022   0.00022  -1.53610
   D118       0.50495  -0.00027   0.00000  -0.00019  -0.00019   0.50476
   D119      -3.12699  -0.00092   0.00000  -0.00055  -0.00055  -3.12754
   D120       0.02238  -0.00041   0.00000  -0.00023  -0.00023   0.02215
   D121       0.01471  -0.00001   0.00000  -0.00003  -0.00003   0.01469
   D122      -3.11910   0.00051   0.00000   0.00029   0.00029  -3.11881
         Item               Value     Threshold  Converged?
 Maximum Force            0.081049     0.000450     NO 
 RMS     Force            0.012270     0.000300     NO 
 Maximum Displacement     0.053117     0.001800     NO 
 RMS     Displacement     0.016357     0.001200     NO 
 Predicted change in Energy=-9.136816D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.091732    2.537737    0.452676
      3          6           0       -2.729443    2.175658   -0.072352
      4          6           0       -2.157755    0.964139   -0.441874
      5          7           0       -1.719409    3.131412   -0.284425
      6          6           0       -0.601731    2.515041   -0.757502
      7          7           0       -0.829737    1.184519   -0.869740
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.933124    1.644111    1.427717
     10          6           0        4.064619    1.022198    0.365654
     11          6           0        2.690372    0.904301    0.246766
     12          7           0        4.575561    0.398591   -0.785352
     13          6           0        3.545783   -0.070762   -1.548318
     14          7           0        2.374165    0.220316   -0.946161
     15          1           0       -3.561808    2.715002    2.621049
     16          1           0       -5.086095    3.501892    2.161165
     17          1           0       -3.557459    4.296689    1.747121
     18          1           0       -4.672231    1.599576    0.559253
     19          1           0       -4.615256    3.155965   -0.307402
     20          1           0       -2.611550   -0.019538   -0.441023
     21          1           0       -1.808694    4.129379   -0.108209
     22          1           0        0.315255    3.033250   -1.001334
     23          1           0        3.466203    3.092049    2.184771
     24          1           0        3.489378    1.543890    3.078185
     25          1           0        4.788064    2.724244    3.306671
     26          1           0        5.601519    0.876926    1.850373
     27          1           0        5.583458    2.404309    0.968176
     28          1           0        1.932923    1.243927    0.934064
     29          1           0        5.560912    0.311533   -1.012512
     30          1           0        3.670831   -0.592309   -2.484825
     31          8           0        0.405095   -0.314754   -3.599847
     32          1           0        0.136742   -1.153172   -4.024907
     33          1           0        0.446162    0.417595   -4.245429
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.286628   -4.399289    3.282754
     36          1           0       -2.650066   -2.414346    3.013751
     37          1           0       -4.053896   -3.778201    2.646769
     38          6           0       -2.483880   -3.533352    0.970483
     39          1           0       -3.147065   -2.731463    0.208977
     40          1           0       -2.707348   -4.680411    0.559374
     41          6           0       -0.781143   -3.097317    0.799665
     42          1           0       -0.151844   -3.849086    1.505722
     43          1           0       -0.662453   -1.992010    1.174862
     44          6           0       -0.313491   -3.179003   -0.642425
     45          8           0       -0.043138   -2.126149   -1.348484
     46          7           0       -0.177890   -4.396169   -1.201524
     47          1           0        0.144858   -4.492329   -2.161781
     48          1           0       -0.400666   -5.245992   -0.681814
     49         30           0        0.480002   -0.221212   -1.533677
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.576069   0.000000
     3  C    2.582011   1.504190   0.000000
     4  C    3.777354   2.648904   1.389659   0.000000
     5  N    3.159014   2.554151   1.406630   2.216756   0.000000
     6  C    4.391386   3.693935   2.260922   2.219488   1.361219
     7  N    4.714928   3.771020   2.286278   1.412540   2.219121
     8  C    8.270342   8.474670   7.332468   7.077533   6.544313
     9  C    9.156368   9.121255   7.826090   7.364666   7.028491
    10  C    8.567498   8.296414   6.905186   6.274823   6.190828
    11  C    7.339564   6.979072   5.576072   4.897157   4.968737
    12  N    9.481405   9.012804   7.551783   6.765750   6.880834
    13  C    8.982666   8.315040   6.826664   5.901321   6.290754
    14  N    7.658269   7.009636   5.534773   4.620160   5.066529
    15  H    1.109460   2.239214   2.870215   3.797154   3.465489
    16  H    1.094447   2.199383   3.507321   4.668101   4.177648
    17  H    1.113250   2.248321   2.914595   4.225725   2.977160
    18  H    2.213244   1.108369   2.122551   2.780040   3.431832
    19  H    2.210735   1.110857   2.138350   3.295677   2.896043
    20  H    4.280217   3.086955   2.229059   1.083306   3.278555
    21  H    3.082209   2.839045   2.160113   3.201862   1.017332
    22  H    5.219040   4.667035   3.296765   3.272613   2.159502
    23  H    7.539737   7.773660   6.657357   6.561720   5.743609
    24  H    7.854788   8.084198   6.999911   6.679598   6.399909
    25  H    8.991735   9.329033   8.260246   8.086653   7.443719
    26  H    9.964536   9.933326   8.648035   8.091250   7.952109
    27  H    9.725694   9.689832   8.380890   7.999295   7.445103
    28  H    6.402817   6.180788   4.859903   4.324943   4.287988
    29  H   10.471045  10.013805   8.549202   7.767196   7.841230
    30  H    9.674851   8.870371   7.378697   6.369348   6.911044
    31  O    7.907809   6.691868   5.335794   4.263398   5.232742
    32  H    8.472287   7.179941   5.909215   4.752458   5.982822
    33  H    8.096741   6.867290   5.530807   4.641781   5.267262
    34  C    6.993143   6.537585   6.279632   5.436571   7.331524
    35  H    8.041482   7.706495   7.394779   6.531143   8.352123
    36  H    6.011746   5.758527   5.531589   4.857765   6.519166
    37  H    7.132996   6.686295   6.678042   5.968656   7.860311
    38  C    7.072740   6.301701   5.808667   4.725309   6.824829
    39  H    6.318803   5.358754   4.932889   3.880698   6.054333
    40  H    8.200714   7.350480   6.885147   5.758949   7.919128
    41  C    7.269353   6.544786   5.688634   4.464517   6.391608
    42  H    8.161551   7.577805   6.740318   5.566323   7.374906
    43  H    6.329986   5.727139   4.816374   3.686270   5.431034
    44  C    7.888487   6.939414   5.902051   4.539511   6.475037
    45  O    7.467546   6.433282   5.229751   3.852717   5.619968
    46  N    9.143840   8.132256   7.139633   5.764533   7.738334
    47  H    9.718619   8.614285   7.555751   6.167103   8.069781
    48  H    9.636716   8.688927   7.802277   6.458379   8.489869
    49  Zn   6.661857   5.697205   4.263918   3.091093   4.199776
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.354574   0.000000
     8  C    5.770505   6.117353   0.000000
     9  C    6.014010   6.220940   1.541592   0.000000
    10  C    5.026418   5.050471   2.535924   1.506338   0.000000
    11  C    3.800129   3.703549   3.049400   2.640436   1.384409
    12  N    5.593254   5.462788   3.872108   2.564536   1.405263
    13  C    4.951125   4.602323   4.773243   3.704361   2.264297
    14  N    3.762620   3.346717   4.427967   3.769716   2.285062
    15  H    4.496293   4.689584   7.686081   8.644925   8.131100
    16  H    5.440773   5.716046   9.286800  10.216361   9.649264
    17  H    4.264239   4.896328   7.970375   8.901022   8.409923
    18  H    4.375030   4.120565   9.036209   9.644639   8.758047
    19  H    4.089224   4.304994   9.228321   9.821807   8.963603
    20  H    3.250173   2.192809   7.717067   7.948712   6.804937
    21  H    2.117648   3.195385   6.751739   7.347635   6.661451
    22  H    1.081138   2.178561   5.260995   5.399510   4.468861
    23  H    5.053513   5.605694   1.099221   2.195794   2.819853
    24  H    5.691467   5.862594   1.097961   2.195107   2.821505
    25  H    6.753603   7.167485   1.095859   2.172141   3.474178
    26  H    6.925658   6.989612   2.171360   1.101799   2.141858
    27  H    6.422367   6.781954   2.173074   1.100915   2.140126
    28  H    3.301756   3.299928   2.913907   3.066765   2.217291
    29  H    6.549705   6.451579   4.334360   2.850368   2.154827
    30  H    5.558242   5.101052   5.828128   4.680058   3.299535
    31  O    4.135259   3.350540   7.648100   7.043906   5.559205
    32  H    4.967602   4.044004   8.428569   7.782107   6.279927
    33  H    4.202737   3.689359   7.955512   7.336331   5.892441
    34  C    7.251757   6.162068   9.108359   9.442446   8.583176
    35  H    8.183550   7.109476   9.282772   9.596284   8.845356
    36  H    6.535815   5.598833   8.248274   8.745933   7.994325
    37  H    7.944268   6.884013  10.172459  10.566650   9.703484
    38  C    6.565933   5.327375   8.939878   9.056884   8.000106
    39  H    5.910889   4.676383   9.133659   9.269328   8.131599
    40  H    7.611984   6.321803   9.953208   9.956425   8.855326
    41  C    5.827136   4.596020   7.486369   7.451741   6.374965
    42  H    6.769541   5.607097   7.546673   7.485866   6.542760
    43  H    4.904205   3.781365   6.560076   6.678008   5.664404
    44  C    5.702496   4.399831   7.729145   7.421246   6.150948
    45  O    4.711892   3.436344   7.214109   6.832667   5.451974
    46  N    6.938416   5.628416   8.788777   8.337887   7.057877
    47  H    7.185584   5.903034   9.166473   8.571341   7.222358
    48  H    7.764005   6.447549   9.361738   8.965096   7.766991
    49  Zn   3.042971   2.032808   6.022244   5.663884   4.242995
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207928   0.000000
    13  C    2.214679   1.364864   0.000000
    14  N    1.410991   2.214450   1.349078   0.000000
    15  H    6.928609   9.120642   8.698389   7.360993   0.000000
    16  H    8.419373  10.566931  10.051539   8.722367   1.775989
    17  H    7.266000   9.367743   8.966080   7.684708   1.807070
    18  H    7.401958   9.421889   8.646829   7.336234   2.593881
    19  H    7.664809   9.607428   8.863081   7.607762   3.143250
    20  H    5.425579   7.207493   6.256315   5.016976   4.213904
    21  H    5.546957   7.425364   6.955971   5.786125   3.538745
    22  H    3.425107   5.013810   4.513357   3.486366   5.315502
    23  H    3.023908   4.160171   4.893430   4.386585   7.051627
    24  H    3.010718   4.173538   4.900492   4.380743   7.162381
    25  H    4.132254   4.711525   5.738139   5.493919   8.377979
    26  H    3.323715   2.868525   4.083536   4.320596   9.377581
    27  H    3.337725   2.848442   4.075640   4.328288   9.298625
    28  H    1.077708   3.264126   3.239128   2.185799   5.933132
    29  H    3.190165   1.014937   2.119901   3.188743  10.109572
    30  H    3.265383   2.165324   1.079210   2.170067   9.450890
    31  O    4.637351   5.081638   3.759286   3.347475   7.975919
    32  H    5.385296   5.710150   4.350479   4.046136   8.532923
    33  H    5.045114   5.387433   4.137698   3.826393   8.275894
    34  C    7.478896   9.052291   8.352080   7.326537   6.305322
    35  H    7.881359   9.309070   8.723098   7.806886   7.257897
    36  H    6.869491   8.634552   8.043221   6.918471   5.224529
    37  H    8.554005  10.182956   9.439226   8.379574   6.511874
    38  C    6.854883   8.269150   7.395319   6.431497   6.551964
    39  H    6.877200   8.391954   7.413612   6.366422   5.971104
    40  H    7.773166   8.980273   8.049402   7.218416   7.724813
    41  C    5.326356   6.589988   5.778872   4.900058   6.695714
    42  H    5.679600   6.755748   6.105354   5.380751   7.480579
    43  H    4.526745   6.082286   5.368068   4.314414   5.714341
    44  C    5.146575   6.059904   5.037440   4.344090   7.479380
    45  O    4.381841   5.293753   4.140641   3.392804   7.181572
    46  N    6.198343   6.764482   5.717967   5.281110   8.753955
    47  H    6.434622   6.741423   5.611852   5.353183   9.410657
    48  H    6.945709   7.525614   6.565691   6.135967   9.180367
    49  Zn   3.053276   4.209246   3.069506   2.031742   6.497640
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.771965   0.000000
    18  H    2.521153   3.150899   0.000000
    19  H    2.536765   2.577062   1.782325   0.000000
    20  H    5.029436   4.930774   2.805083   3.757195   0.000000
    21  H    4.035486   2.555077   3.878821   2.977247   4.238969
    22  H    6.276592   4.914081   5.419029   4.980616   4.266105
    23  H    8.562145   7.139644   8.432313   8.457245   7.315453
    24  H    8.843835   7.681636   8.541662   8.930066   7.214600
    25  H    9.970754   8.634381   9.915159  10.083171   8.736581
    26  H   11.009637   9.777132  10.379747  10.687960   8.573718
    27  H   10.792000   9.367189  10.295338  10.305623   8.661353
    28  H    7.474677   6.334407   6.625333   6.933670   4.913191
    29  H   11.558951  10.326748  10.432963  10.589729   8.199106
    30  H   10.725271   9.698445   9.147538   9.351468   6.631252
    31  O    8.826619   8.096746   6.836813   6.934696   4.377838
    32  H    9.338904   8.755822   7.191549   7.414175   4.656443
    33  H    9.009062   8.184559   7.118988   6.973140   4.900428
    34  C    7.398988   7.913666   5.789246   7.475523   4.602862
    35  H    8.457164   8.921502   7.006778   8.682948   5.757977
    36  H    6.454689   6.889536   5.121063   6.776459   4.203814
    37  H    7.368921   8.140004   5.801772   7.558102   5.073694
    38  C    7.594992   7.941365   5.595082   7.136015   3.788870
    39  H    6.813632   7.206193   4.605076   6.089666   2.839685
    40  H    8.670308   9.095149   6.580198   8.111732   4.767987
    41  C    7.995989   7.954679   6.104029   7.418191   3.789778
    42  H    8.877686   8.832334   7.142663   8.501777   4.950294
    43  H    7.122104   6.946674   5.418191   6.657583   3.209472
    44  C    8.675957   8.492304   6.578561   7.664805   3.912014
    45  O    8.332100   7.948966   6.240912   7.063203   3.443549
    46  N    9.888251   9.781706   7.697298   8.804794   5.065171
    47  H   10.486100  10.306963   8.229197   9.197489   5.528530
    48  H   10.322850  10.340590   8.163842   9.407222   5.679947
    49  Zn   7.648189   6.890294   5.851592   6.234639   3.285157
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.551535   0.000000
    23  H    5.844515   4.481428   0.000000
    24  H    6.701301   5.379194   1.787603   0.000000
    25  H    7.559962   6.217750   1.772359   1.769754   0.000000
    26  H    8.326209   6.381736   3.094861   2.532490   2.488995
    27  H    7.666707   5.659373   2.536900   3.094776   2.490696
    28  H    4.838581   3.092620   2.707540   2.666418   3.996553
    29  H    8.348941   5.909719   4.726700   4.748027   5.007376
    30  H    7.613662   5.158034   5.951596   5.961825   6.766769
    31  O    6.069821   4.239042   7.378245   7.587060   8.726163
    32  H    6.857886   5.167204   8.226015   8.304712   9.509006
    33  H    5.998193   4.169285   7.590838   8.010307   9.011490
    34  C    8.181578   8.112161   9.191900   8.176133   9.940566
    35  H    9.190496   8.964700   9.508984   8.290082  10.039749
    36  H    7.298964   7.388528   8.271417   7.305104   9.045258
    37  H    8.669525   8.876599  10.196356   9.241848  10.995341
    38  C    7.767683   7.405639   8.987432   8.117919   9.874030
    39  H    6.997356   6.832601   9.030635   8.399605  10.115667
    40  H    8.880633   8.430451  10.058120   9.137052  10.888423
    41  C    7.355626   6.483020   7.633264   6.705953   8.437519
    42  H    8.306975   7.339623   7.856890   6.694424   8.417528
    43  H    6.358581   5.562822   6.626717   5.776065   7.516369
    44  C    7.478869   6.254297   7.848900   7.114104   8.744687
    45  O    6.617182   5.183470   7.213110   6.748574   8.278726
    46  N    8.748705   7.448458   8.989984   8.188349   9.781861
    47  H    9.075647   7.616430   9.351291   8.664814  10.175572
    48  H    9.497849   8.316278   9.627715   8.681735  10.312885
    49  Zn   5.118372   3.301826   5.807061   5.782837   7.117871
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.763943   0.000000
    28  H    3.799066   3.830674   0.000000
    29  H    2.918464   2.881553   4.221471   0.000000
    30  H    4.967912   4.955914   4.252163   2.560672   0.000000
    31  O    7.624161   7.421294   5.031908   5.802498   3.461986
    32  H    8.276715   8.200810   5.793423   6.375069   3.895665
    33  H    7.996717   7.584229   5.451645   6.051748   3.810265
    34  C    9.588452  10.460177   6.970803   9.923046   8.745056
    35  H    9.597553  10.657602   7.427438  10.110640   9.124110
    36  H    8.959608   9.756779   6.221884   9.542608   8.573674
    37  H   10.748558  11.572369   7.999821  11.070718   9.805844
    38  C    9.251943  10.016875   6.506295   9.134226   7.646526
    39  H    9.604810  10.157489   6.491206   9.304876   7.636508
    40  H   10.079084  10.913196   7.534605   9.785419   8.164611
    41  C    7.591902   8.414538   5.121583   7.424682   6.073139
    42  H    7.453533   8.502211   5.532795   7.502521   6.414351
    43  H    6.922749   7.640795   4.155147   6.987215   5.842073
    44  C    7.592888   8.278975   5.205190   6.843202   5.095120
    45  O    7.149357   7.586208   4.524628   6.120502   4.175823
    46  N    8.397688   9.173180   6.389597   7.425094   5.561372
    47  H    8.642999   9.324088   6.759147   7.330180   5.267542
    48  H    8.940264   9.851869   7.083483   8.156951   6.440861
    49  Zn   6.235996   6.260823   3.216731   5.135278   3.350192
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977566   0.000000
    33  H    0.977137   1.616069   0.000000
    34  C    7.644720   7.575677   8.501819   0.000000
    35  H    8.443874   8.355352   9.345804   1.297620   0.000000
    36  H    7.581687   7.674605   8.384641   1.269719   2.035791
    37  H    8.420112   8.304426   9.238919   1.206565   1.978248
    38  C    6.292334   6.122650   7.169440   1.577615   2.476965
    39  H    5.741556   5.585711   6.532195   2.446389   3.601403
    40  H    6.785674   6.445610   7.682474   2.249583   2.769988
    41  C    5.339057   5.281923   6.270076   2.736439   3.182349
    42  H    6.234463   6.159472   7.185952   2.916395   2.831585
    43  H    5.172107   5.327284   6.034465   3.015470   3.588335
    44  C    4.179310   3.968361   5.147254   4.071639   4.559540
    45  O    2.924158   2.853468   3.886172   4.986471   5.625725
    46  N    4.769672   4.311323   5.729495   4.657247   4.955355
    47  H    4.425821   3.823777   5.342258   5.633441   5.963535
    48  H    5.786301   5.311897   6.744826   4.372458   4.471192
    49  Zn   2.069642   2.681903   2.786183   6.214866   6.950437
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.991361   0.000000
    38  C    2.335538   2.309727   0.000000
    39  H    2.866065   2.803718   1.289470   0.000000
    40  H    3.341002   2.642800   1.238826   2.028430   0.000000
    41  C    2.976826   3.819202   1.765961   2.465837   2.504833
    42  H    3.251729   4.066083   2.413413   3.449925   2.849083
    43  H    2.740527   4.105957   2.394808   2.766410   3.433353
    44  C    4.405895   5.016819   2.727201   2.992377   3.070683
    45  O    5.090012   5.897245   3.648979   3.525117   4.154779
    46  N    5.273312   5.496788   3.283239   3.684666   3.095111
    47  H    6.238248   6.423525   4.200116   4.422432   3.946535
    48  H    5.170610   5.155576   3.162752   3.828717   2.679778
    49  Zn   5.940224   7.119307   5.101538   4.742765   5.867241
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.208177   0.000000
    43  H    1.173270   1.954206   0.000000
    44  C    1.518222   2.256032   2.198467   0.000000
    45  O    2.470297   3.335689   2.601695   1.296191   0.000000
    46  N    2.460831   2.762094   3.414965   1.346280   2.278760
    47  H    3.402014   3.735288   4.246943   2.059939   2.509104
    48  H    2.637488   2.607407   3.755552   2.069201   3.210248
    49  Zn   3.912411   4.774793   3.431780   3.189434   1.984126
                   46         47         48         49
    46  N    0.000000
    47  H    1.017598   0.000000
    48  H    1.020748   1.748115   0.000000
    49  Zn   4.239506   4.330043   5.172007   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.658232   -4.359467    0.989220
      2          6           0        3.725790   -3.361843   -0.229047
      3          6           0        2.424709   -2.664657   -0.518368
      4          6           0        2.079136   -1.321529   -0.606336
      5          7           0        1.228891   -3.362445   -0.766804
      6          6           0        0.222054   -2.474356   -0.991514
      7          7           0        0.702603   -1.210962   -0.903322
      8          6           0       -4.051677   -2.023265    2.859522
      9          6           0       -4.819623   -1.038240    1.955923
     10          6           0       -3.936794   -0.395557    0.918317
     11          6           0       -2.581987   -0.509939    0.657545
     12          7           0       -4.407378    0.517183   -0.040964
     13          6           0       -3.372543    0.926641   -0.831099
     14          7           0       -2.236743    0.318134   -0.431490
     15          1           0        3.356346   -3.846681    1.925605
     16          1           0        4.646822   -4.796849    1.160105
     17          1           0        2.960174   -5.206526    0.803389
     18          1           0        4.489957   -2.582720   -0.035402
     19          1           0        4.048128   -3.909935   -1.139923
     20          1           0        2.719862   -0.455368   -0.493252
     21          1           0        1.130269   -4.374959   -0.774065
     22          1           0       -0.797666   -2.760946   -1.208071
     23          1           0       -3.615140   -2.846104    2.275861
     24          1           0       -3.250922   -1.517276    3.414758
     25          1           0       -4.736347   -2.462516    3.593818
     26          1           0       -5.281926   -0.256136    2.579261
     27          1           0       -5.646009   -1.566109    1.455469
     28          1           0       -1.852945   -1.105866    1.181781
     29          1           0       -5.370706    0.823889   -0.130553
     30          1           0       -3.468906    1.629927   -1.643993
     31          8           0       -0.431903    0.977586   -3.172524
     32          1           0       -0.037377    1.818038   -3.478503
     33          1           0       -0.673825    0.400684   -3.923159
     34          6           0        3.938787    2.347873    2.948026
     35          1           0        3.598280    3.124747    3.930034
     36          1           0        3.531111    1.194242    3.287318
     37          1           0        5.144333    2.323569    2.991259
     38          6           0        3.421140    2.690980    1.497788
     39          1           0        3.842728    1.940483    0.537710
     40          1           0        3.835099    3.834764    1.263083
     41          6           0        1.657287    2.613160    1.460587
     42          1           0        1.254002    3.319615    2.353881
     43          1           0        1.350940    1.497348    1.654692
     44          6           0        1.095374    3.050241    0.119613
     45          8           0        0.560130    2.217369   -0.717017
     46          7           0        1.160491    4.355168   -0.205034
     47          1           0        0.783649    4.688578   -1.089530
     48          1           0        1.592723    5.036099    0.420614
     49         30           0       -0.349095    0.509886   -1.158120
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2001550      0.1581773      0.1203048
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1905.8380816641 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12343 LenP2D=   47178.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000168    0.000976    0.000683 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.00068312     A.U. after   10 cycles
            NFock= 10  Conv=0.63D-08     -V/T= 1.9608
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12343 LenP2D=   47178.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.004901728    0.001305462    0.004065372
      3        6           0.001668088   -0.000075421    0.001205798
      4        6          -0.000499654    0.002546709   -0.000313833
      5        7          -0.001539310   -0.000912096    0.000279434
      6        6           0.001430833   -0.002762382   -0.001017088
      7        7          -0.000231390    0.002265894    0.000845976
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000836627   -0.000815515   -0.000829628
     10        6           0.001225290   -0.000215353   -0.000404411
     11        6          -0.000766968   -0.000533725    0.000263377
     12        7          -0.000467590   -0.000255949   -0.000134350
     13        6           0.000558907    0.000300843    0.000822030
     14        7          -0.000804383    0.000256686   -0.000791943
     15        1          -0.002453551    0.004308086   -0.007240765
     16        1          -0.000750745   -0.000073886   -0.000888626
     17        1          -0.003308425   -0.008998376    0.000230300
     18        1           0.003083509    0.007957348   -0.000196519
     19        1           0.001821872   -0.003952426    0.006125949
     20        1           0.001721717    0.003604169    0.000271072
     21        1          -0.000395586   -0.002621516   -0.000157503
     22        1          -0.001162592   -0.001509268    0.000303605
     23        1           0.000841357   -0.000927143    0.000771075
     24        1           0.000274974    0.000622454   -0.000115221
     25        1          -0.000889948   -0.000167863   -0.000549024
     26        1          -0.000910205    0.000788284   -0.000870626
     27        1          -0.000488377   -0.000621174    0.000281472
     28        1           0.000057863   -0.000098435   -0.000336186
     29        1          -0.000039144   -0.000047677   -0.000073039
     30        1           0.000080279    0.000391916    0.000544567
     31        8          -0.000602401   -0.000335964   -0.000187105
     32        1           0.000268198    0.000367372   -0.000065390
     33        1           0.000155272   -0.000486774    0.000511658
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.029092909    0.047142453   -0.053709578
     36        1          -0.013965399   -0.061944369   -0.025586164
     37        1           0.051655892    0.011282916   -0.008250026
     38        6           0.002918409   -0.014021043   -0.035707894
     39        1           0.035129778   -0.044542160    0.048559660
     40        1           0.016702732    0.057943163    0.012280936
     41        6          -0.020150397   -0.007896526    0.037155349
     42        1          -0.028403232    0.034641396   -0.030799420
     43        1          -0.004673073   -0.041677709   -0.010287067
     44        6           0.000476110   -0.000119337    0.005278393
     45        8          -0.001377384   -0.002056104    0.001886877
     46        7          -0.001066973   -0.003270009    0.001052024
     47        1          -0.001290503   -0.000142549    0.002045223
     48        1           0.001278333    0.005073752   -0.003007278
     49       30           0.000235099    0.000000099    0.000659113
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.061944369 RMS     0.014644462

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.076530146 RMS     0.011726230
 Search for a local minimum.
 Step number  51 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   51   46
 ITU=  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01542104 RMS(Int)=  0.00002074
 Iteration  2 RMS(Cart)=  0.00004509 RMS(Int)=  0.00000202
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000202
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604  -0.00597   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00152   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00365   0.00000   0.00000   0.00000   3.45367
    X8        7.77081   0.00008   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00156   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00104   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00808   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.02024   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.05869   0.00000   0.00000   0.00000   4.72041
    R1        2.97834  -0.01315   0.00000  -0.00862  -0.00862   2.96971
    R2        2.09657  -0.00859   0.00000  -0.00561  -0.00561   2.09096
    R3        2.06821   0.00042   0.00000   0.00027   0.00027   2.06848
    R4        2.10374  -0.00951   0.00000  -0.00621  -0.00621   2.09752
    R5        2.84251  -0.00029   0.00000  -0.00026  -0.00027   2.84224
    R6        2.09451  -0.00837   0.00000  -0.00547  -0.00547   2.08905
    R7        2.09921  -0.00725   0.00000  -0.00474  -0.00474   2.09448
    R8        2.62607  -0.00385   0.00000  -0.00261  -0.00261   2.62346
    R9        2.65815  -0.00284   0.00000  -0.00184  -0.00184   2.65631
   R10        2.66931  -0.00173   0.00000  -0.00120  -0.00120   2.66812
   R11        2.04715  -0.00399   0.00000  -0.00261  -0.00261   2.04454
   R12        2.57233   0.00069   0.00000   0.00046   0.00046   2.57279
   R13        1.92248  -0.00256   0.00000  -0.00168  -0.00168   1.92080
   R14        2.55977  -0.00472   0.00000  -0.00309  -0.00309   2.55668
   R15        2.04305  -0.00178   0.00000  -0.00116  -0.00116   2.04189
   R16        3.84145  -0.00064   0.00000  -0.00051  -0.00052   3.84093
   R17        2.91319   0.00122   0.00000   0.00082   0.00082   2.91401
   R18        2.07723  -0.00144   0.00000  -0.00094  -0.00094   2.07629
   R19        2.07485  -0.00063   0.00000  -0.00041  -0.00041   2.07443
   R20        2.07087  -0.00099   0.00000  -0.00065  -0.00065   2.07023
   R21        2.84657  -0.00028   0.00000  -0.00019  -0.00019   2.84638
   R22        2.08210  -0.00144   0.00000  -0.00094  -0.00094   2.08116
   R23        2.08043  -0.00083   0.00000  -0.00055  -0.00055   2.07988
   R24        2.61615   0.00106   0.00000   0.00062   0.00062   2.61678
   R25        2.65556  -0.00071   0.00000  -0.00043  -0.00043   2.65513
   R26        2.66639   0.00000   0.00000  -0.00003  -0.00003   2.66635
   R27        2.03657  -0.00029   0.00000  -0.00019  -0.00019   2.03639
   R28        2.57922  -0.00128   0.00000  -0.00079  -0.00079   2.57843
   R29        1.91795  -0.00002   0.00000  -0.00001  -0.00001   1.91794
   R30        2.54939  -0.00023   0.00000  -0.00015  -0.00015   2.54924
   R31        2.03941  -0.00065   0.00000  -0.00043  -0.00043   2.03898
   R32        3.83944  -0.00059   0.00000  -0.00041  -0.00041   3.83902
   R33        1.84733  -0.00036   0.00000  -0.00024  -0.00024   1.84710
   R34        1.84652  -0.00070   0.00000  -0.00045  -0.00045   1.84607
   R35        3.91106  -0.00023   0.00000  -0.00015  -0.00015   3.91091
   R36        2.45215  -0.07653   0.00000  -0.05000  -0.05000   2.40215
   R37        2.39942  -0.06840   0.00000  -0.04469  -0.04469   2.35473
   R38        2.28008  -0.05347   0.00000  -0.03493  -0.03494   2.24514
   R39        2.98126  -0.02826   0.00000  -0.01847  -0.01846   2.96280
   R40        2.43674  -0.07444   0.00000  -0.04864  -0.04864   2.38811
   R41        2.34104  -0.06074   0.00000  -0.03968  -0.03968   2.30136
   R42        3.33718  -0.05763   0.00000  -0.03763  -0.03763   3.29955
   R43        2.28312  -0.05435   0.00000  -0.03551  -0.03551   2.24762
   R44        2.21716  -0.04303   0.00000  -0.02811  -0.02811   2.18905
   R45        2.86902  -0.00784   0.00000  -0.00511  -0.00511   2.86391
   R46        2.44945  -0.00373   0.00000  -0.00249  -0.00249   2.44695
   R47        2.54410  -0.00165   0.00000  -0.00108  -0.00108   2.54302
   R48        3.74946  -0.00067   0.00000  -0.00048  -0.00048   3.74898
   R49        1.92298  -0.00233   0.00000  -0.00152  -0.00152   1.92146
   R50        1.92894  -0.00603   0.00000  -0.00394  -0.00394   1.92499
    A1        1.95142  -0.00138   0.00000  -0.00090  -0.00090   1.95051
    A2        1.91233  -0.00072   0.00000  -0.00047  -0.00047   1.91186
    A3        1.96003  -0.00073   0.00000  -0.00047  -0.00047   1.95955
    A4        1.87414   0.00161   0.00000   0.00105   0.00105   1.87519
    A5        1.89858   0.00039   0.00000   0.00025   0.00025   1.89883
    A6        1.86333   0.00105   0.00000   0.00069   0.00069   1.86402
    A7        1.98776  -0.00205   0.00000  -0.00149  -0.00149   1.98627
    A8        1.91714  -0.00033   0.00000  -0.00021  -0.00021   1.91693
    A9        1.91129  -0.00050   0.00000  -0.00025  -0.00025   1.91104
   A10        1.87984   0.00162   0.00000   0.00111   0.00111   1.88095
   A11        1.89860   0.00195   0.00000   0.00132   0.00132   1.89992
   A12        1.86506  -0.00058   0.00000  -0.00040  -0.00040   1.86466
   A13        2.31210   0.00018   0.00000   0.00004   0.00004   2.31214
   A14        2.14050   0.00134   0.00000   0.00093   0.00093   2.14143
   A15        1.83058  -0.00152   0.00000  -0.00097  -0.00097   1.82961
   A16        1.90848   0.00192   0.00000   0.00126   0.00126   1.90973
   A17        2.23839  -0.00101   0.00000  -0.00066  -0.00066   2.23773
   A18        2.13618  -0.00091   0.00000  -0.00060  -0.00060   2.13558
   A19        1.91167   0.00067   0.00000   0.00042   0.00042   1.91210
   A20        2.18633  -0.00100   0.00000  -0.00064  -0.00064   2.18569
   A21        2.18517   0.00032   0.00000   0.00022   0.00022   2.18539
   A22        1.91278  -0.00061   0.00000  -0.00044  -0.00044   1.91234
   A23        2.16248   0.00106   0.00000   0.00071   0.00071   2.16320
   A24        2.20792  -0.00045   0.00000  -0.00027  -0.00027   2.20765
   A25        1.86126  -0.00047   0.00000  -0.00027  -0.00027   1.86099
   A26        2.21029   0.00115   0.00000   0.00057   0.00057   2.21086
   A27        2.21162  -0.00068   0.00000  -0.00030  -0.00030   2.21132
   A28        1.94433   0.00023   0.00000   0.00015   0.00015   1.94449
   A29        1.94470   0.00029   0.00000   0.00019   0.00019   1.94489
   A30        1.91520   0.00037   0.00000   0.00024   0.00025   1.91545
   A31        1.90059  -0.00026   0.00000  -0.00017  -0.00017   1.90043
   A32        1.87954  -0.00040   0.00000  -0.00026  -0.00026   1.87928
   A33        1.87709  -0.00029   0.00000  -0.00019  -0.00019   1.87690
   A34        1.96537   0.00207   0.00000   0.00131   0.00131   1.96668
   A35        1.90813  -0.00014   0.00000  -0.00007  -0.00007   1.90807
   A36        1.91135  -0.00071   0.00000  -0.00046  -0.00046   1.91089
   A37        1.91002  -0.00093   0.00000  -0.00059  -0.00059   1.90943
   A38        1.90856  -0.00065   0.00000  -0.00041  -0.00041   1.90815
   A39        1.85727   0.00025   0.00000   0.00016   0.00016   1.85743
   A40        2.30237   0.00126   0.00000   0.00073   0.00073   2.30310
   A41        2.15445  -0.00124   0.00000  -0.00071  -0.00071   2.15374
   A42        1.82636  -0.00001   0.00000  -0.00002  -0.00002   1.82634
   A43        1.91383  -0.00039   0.00000  -0.00022  -0.00022   1.91361
   A44        2.23454   0.00040   0.00000   0.00025   0.00025   2.23479
   A45        2.13464   0.00000   0.00000  -0.00002  -0.00002   2.13462
   A46        1.91361   0.00005   0.00000   0.00003   0.00003   1.91364
   A47        2.18264   0.00007   0.00000   0.00005   0.00005   2.18269
   A48        2.18693  -0.00011   0.00000  -0.00007  -0.00007   2.18686
   A49        1.90873   0.00072   0.00000   0.00044   0.00044   1.90917
   A50        2.16984  -0.00052   0.00000  -0.00033  -0.00033   2.16951
   A51        2.20461  -0.00020   0.00000  -0.00011  -0.00011   2.20450
   A52        1.86224  -0.00036   0.00000  -0.00022  -0.00022   1.86201
   A53        2.16368   0.00091   0.00000   0.00039   0.00039   2.16407
   A54        2.25711  -0.00054   0.00000  -0.00017  -0.00017   2.25695
   A55        1.94665  -0.00009   0.00000  -0.00006  -0.00006   1.94658
   A56        2.07463   0.00036   0.00000   0.00023   0.00023   2.07486
   A57        2.24488  -0.00023   0.00000  -0.00015  -0.00015   2.24473
   A58        1.83121   0.00404   0.00000   0.00264   0.00265   1.83386
   A59        1.82051   0.00814   0.00000   0.00532   0.00531   1.82582
   A60        2.07073  -0.01721   0.00000  -0.01124  -0.01124   2.05949
   A61        1.86808  -0.00221   0.00000  -0.00145  -0.00145   1.86664
   A62        1.91547   0.00790   0.00000   0.00516   0.00517   1.92064
   A63        1.94460   0.00035   0.00000   0.00023   0.00022   1.94482
   A64        2.03821  -0.00867   0.00000  -0.00571  -0.00570   2.03251
   A65        1.83933   0.00877   0.00000   0.00575   0.00575   1.84508
   A66        1.91507   0.00362   0.00000   0.00241   0.00241   1.91748
   A67        1.86195   0.00030   0.00000   0.00020   0.00021   1.86216
   A68        1.86004   0.00360   0.00000   0.00234   0.00234   1.86238
   A69        1.95029  -0.00847   0.00000  -0.00555  -0.00555   1.94473
   A70        1.86717   0.00041   0.00000   0.00031   0.00032   1.86749
   A71        1.87467  -0.00032   0.00000  -0.00024  -0.00023   1.87443
   A72        1.95583  -0.00278   0.00000  -0.00185  -0.00186   1.95397
   A73        1.92476  -0.00152   0.00000  -0.00100  -0.00100   1.92376
   A74        1.94032   0.00079   0.00000   0.00055   0.00055   1.94087
   A75        1.89999   0.00328   0.00000   0.00213   0.00213   1.90212
   A76        2.13880   0.00157   0.00000   0.00076   0.00077   2.13956
   A77        2.06478  -0.00086   0.00000  -0.00045  -0.00045   2.06433
   A78        2.07961  -0.00071   0.00000  -0.00031  -0.00032   2.07930
   A79        2.10513   0.00055   0.00000   0.00036   0.00036   2.10549
   A80        2.11680  -0.00036   0.00000  -0.00024  -0.00024   2.11656
   A81        2.06122  -0.00019   0.00000  -0.00013  -0.00013   2.06110
   A82        1.93472  -0.00086   0.00000  -0.00064  -0.00064   1.93408
   A83        1.91134   0.00042   0.00000   0.00044   0.00044   1.91178
   A84        2.05280   0.00062   0.00000   0.00019   0.00019   2.05299
   A85        1.90948   0.00004   0.00000  -0.00001  -0.00001   1.90948
   A86        2.01248   0.00085   0.00000   0.00073   0.00073   2.01321
   A87        1.61105  -0.00110   0.00000  -0.00070  -0.00070   1.61035
   A88        2.77701   0.00186   0.00000   0.00118   0.00119   2.77820
   A89        3.52327  -0.00254   0.00000  -0.00120  -0.00120   3.52207
    D1       -1.02907   0.00068   0.00000   0.00046   0.00046  -1.02862
    D2        1.08098   0.00112   0.00000   0.00071   0.00071   1.08169
    D3        3.12412  -0.00006   0.00000  -0.00004  -0.00004   3.12408
    D4       -3.10474   0.00001   0.00000   0.00002   0.00002  -3.10472
    D5       -0.99469   0.00046   0.00000   0.00028   0.00028  -0.99441
    D6        1.04845  -0.00073   0.00000  -0.00047  -0.00047   1.04798
    D7        1.11087  -0.00038   0.00000  -0.00023  -0.00023   1.11064
    D8       -3.06227   0.00007   0.00000   0.00003   0.00003  -3.06224
    D9       -1.01912  -0.00111   0.00000  -0.00072  -0.00072  -1.01985
   D10        2.16327   0.00005   0.00000  -0.00005  -0.00005   2.16322
   D11       -0.97451   0.00005   0.00000  -0.00001  -0.00001  -0.97452
   D12        0.03252   0.00064   0.00000   0.00039   0.00039   0.03292
   D13       -3.10526   0.00064   0.00000   0.00043   0.00043  -3.10483
   D14       -1.98294  -0.00054   0.00000  -0.00041  -0.00041  -1.98335
   D15        1.16247  -0.00055   0.00000  -0.00037  -0.00037   1.16209
   D16       -3.13933   0.00006   0.00000   0.00013   0.00013  -3.13920
   D17        0.02042  -0.00011   0.00000  -0.00007  -0.00007   0.02035
   D18       -0.00106   0.00006   0.00000   0.00010   0.00010  -0.00095
   D19       -3.12449  -0.00010   0.00000  -0.00010  -0.00010  -3.12459
   D20        3.13875  -0.00004   0.00000  -0.00009  -0.00009   3.13866
   D21        0.00089   0.00003   0.00000  -0.00001  -0.00001   0.00088
   D22        0.00007  -0.00005   0.00000  -0.00007  -0.00007   0.00000
   D23       -3.13779   0.00003   0.00000   0.00002   0.00002  -3.13778
   D24        0.00167  -0.00005   0.00000  -0.00010  -0.00011   0.00156
   D25       -3.13487   0.00001   0.00000  -0.00012  -0.00012  -3.13500
   D26        3.12637   0.00010   0.00000   0.00008   0.00008   3.12646
   D27       -0.01016   0.00017   0.00000   0.00006   0.00006  -0.01010
   D28        0.00099   0.00002   0.00000   0.00000   0.00000   0.00099
   D29        3.14000   0.00007   0.00000   0.00009   0.00009   3.14009
   D30        3.13885  -0.00006   0.00000  -0.00008  -0.00008   3.13877
   D31       -0.00532  -0.00001   0.00000   0.00000   0.00000  -0.00532
   D32       -0.00161   0.00002   0.00000   0.00006   0.00006  -0.00155
   D33        3.13492  -0.00004   0.00000   0.00009   0.00009   3.13501
   D34       -3.14054  -0.00003   0.00000  -0.00003  -0.00003  -3.14057
   D35       -0.00401  -0.00009   0.00000   0.00000   0.00000  -0.00401
   D36       -2.52184  -0.00050   0.00000  -0.00026  -0.00026  -2.52209
   D37        1.65285  -0.00028   0.00000  -0.00013  -0.00013   1.65272
   D38       -0.15369   0.00052   0.00000   0.00036   0.00036  -0.15333
   D39        0.62580  -0.00042   0.00000  -0.00028  -0.00028   0.62552
   D40       -1.48270  -0.00020   0.00000  -0.00015  -0.00015  -1.48285
   D41        2.99394   0.00060   0.00000   0.00034   0.00034   2.99428
   D42       -1.06105  -0.00003   0.00000  -0.00001  -0.00001  -1.06106
   D43        3.09506  -0.00013   0.00000  -0.00009  -0.00009   3.09497
   D44        1.06645   0.00004   0.00000   0.00002   0.00002   1.06647
   D45        1.06533   0.00001   0.00000   0.00001   0.00001   1.06534
   D46       -1.06175  -0.00009   0.00000  -0.00006  -0.00006  -1.06181
   D47       -3.09036   0.00008   0.00000   0.00005   0.00005  -3.09031
   D48       -3.14086   0.00008   0.00000   0.00005   0.00005  -3.14081
   D49        1.01524  -0.00003   0.00000  -0.00002  -0.00002   1.01522
   D50       -1.01336   0.00014   0.00000   0.00009   0.00009  -1.01328
   D51       -0.02720  -0.00026   0.00000  -0.00019  -0.00019  -0.02739
   D52        3.11775  -0.00039   0.00000  -0.00028  -0.00028   3.11747
   D53        2.09881   0.00030   0.00000   0.00019   0.00019   2.09899
   D54       -1.03942   0.00017   0.00000   0.00010   0.00010  -1.03933
   D55       -2.15628  -0.00029   0.00000  -0.00019  -0.00019  -2.15647
   D56        0.98868  -0.00042   0.00000  -0.00028  -0.00028   0.98840
   D57       -3.13477  -0.00051   0.00000  -0.00035  -0.00035  -3.13513
   D58       -0.01334  -0.00004   0.00000  -0.00003  -0.00003  -0.01336
   D59        0.00392  -0.00040   0.00000  -0.00028  -0.00028   0.00364
   D60        3.12536   0.00007   0.00000   0.00005   0.00005   3.12541
   D61        3.13582   0.00043   0.00000   0.00030   0.00030   3.13612
   D62       -0.00560   0.00014   0.00000   0.00010   0.00010  -0.00550
   D63       -0.00319   0.00033   0.00000   0.00023   0.00023  -0.00295
   D64        3.13858   0.00004   0.00000   0.00003   0.00003   3.13861
   D65       -0.00329   0.00033   0.00000   0.00023   0.00023  -0.00306
   D66        3.12078   0.00047   0.00000   0.00034   0.00034   3.12111
   D67       -3.12609  -0.00011   0.00000  -0.00008  -0.00008  -3.12618
   D68       -0.00203   0.00003   0.00000   0.00003   0.00003  -0.00201
   D69        0.00125  -0.00014   0.00000  -0.00010  -0.00010   0.00115
   D70       -3.13938  -0.00027   0.00000  -0.00019  -0.00019  -3.13957
   D71       -3.14052   0.00015   0.00000   0.00011   0.00011  -3.14041
   D72        0.00204   0.00002   0.00000   0.00002   0.00002   0.00205
   D73        0.00121  -0.00011   0.00000  -0.00007  -0.00007   0.00113
   D74       -3.12159  -0.00029   0.00000  -0.00020  -0.00020  -3.12179
   D75       -3.14137   0.00002   0.00000   0.00002   0.00002  -3.14135
   D76        0.01902  -0.00015   0.00000  -0.00011  -0.00011   0.01891
   D77        0.53721  -0.00007   0.00000  -0.00020  -0.00020   0.53701
   D78        2.64681  -0.00007   0.00000  -0.00006  -0.00006   2.64674
   D79       -1.85016  -0.00098   0.00000  -0.00056  -0.00056  -1.85072
   D80       -2.62609   0.00011   0.00000  -0.00006  -0.00006  -2.62615
   D81       -0.51649   0.00011   0.00000   0.00007   0.00008  -0.51642
   D82        1.26972  -0.00079   0.00000  -0.00042  -0.00042   1.26930
   D83       -2.07252  -0.00044   0.00000  -0.00023  -0.00023  -2.07275
   D84        2.08692   0.00033   0.00000   0.00028   0.00028   2.08720
   D85        0.02937  -0.00014   0.00000  -0.00022  -0.00022   0.02915
   D86        0.85384  -0.00027   0.00000  -0.00012  -0.00012   0.85372
   D87       -1.26991   0.00050   0.00000   0.00040   0.00040  -1.26951
   D88        2.95572   0.00004   0.00000  -0.00010  -0.00010   2.95562
   D89        3.07441  -0.00033   0.00000  -0.00021  -0.00021   3.07420
   D90        1.01162  -0.00197   0.00000  -0.00128  -0.00127   1.01035
   D91       -1.09069   0.00110   0.00000   0.00071   0.00071  -1.08998
   D92       -1.10534  -0.00088   0.00000  -0.00057  -0.00058  -1.10592
   D93        3.11505  -0.00252   0.00000  -0.00164  -0.00164   3.11341
   D94        1.01275   0.00055   0.00000   0.00035   0.00034   1.01309
   D95        0.96058   0.00165   0.00000   0.00108   0.00108   0.96166
   D96       -1.10221   0.00000   0.00000   0.00001   0.00001  -1.10220
   D97        3.07867   0.00308   0.00000   0.00200   0.00199   3.08066
   D98        0.92537   0.00426   0.00000   0.00281   0.00281   0.92818
   D99       -1.14104   0.00599   0.00000   0.00394   0.00393  -1.13711
   D100       3.05622   0.00381   0.00000   0.00257   0.00256   3.05878
   D101      -3.13586  -0.00175   0.00000  -0.00114  -0.00114  -3.13700
   D102       1.08091  -0.00001   0.00000  -0.00002  -0.00002   1.08090
   D103      -1.00501  -0.00220   0.00000  -0.00139  -0.00139  -1.00640
   D104      -1.10821  -0.00373   0.00000  -0.00245  -0.00244  -1.11065
   D105       3.10856  -0.00200   0.00000  -0.00132  -0.00132   3.10724
   D106       1.02263  -0.00419   0.00000  -0.00269  -0.00269   1.01994
   D107       1.89964   0.00004   0.00000  -0.00003  -0.00003   1.89961
   D108      -1.24130   0.00091   0.00000   0.00050   0.00050  -1.24080
   D109      -2.29502  -0.00078   0.00000  -0.00051  -0.00051  -2.29553
   D110       0.84722   0.00009   0.00000   0.00003   0.00002   0.84724
   D111      -0.17138   0.00000   0.00000   0.00001   0.00001  -0.17137
   D112       2.97086   0.00088   0.00000   0.00055   0.00055   2.97141
   D113      -0.72409   0.00018   0.00000   0.00032   0.00032  -0.72377
   D114       1.45631   0.00113   0.00000   0.00073   0.00073   1.45704
   D115      -2.78601   0.00027   0.00000   0.00032   0.00033  -2.78568
   D116       2.56668  -0.00040   0.00000  -0.00022  -0.00022   2.56645
   D117      -1.53610   0.00055   0.00000   0.00018   0.00018  -1.53592
   D118       0.50476  -0.00030   0.00000  -0.00022  -0.00022   0.50454
   D119      -3.12754  -0.00088   0.00000  -0.00056  -0.00056  -3.12809
   D120       0.02215  -0.00041   0.00000  -0.00025  -0.00025   0.02190
   D121       0.01469  -0.00004   0.00000  -0.00004  -0.00004   0.01464
   D122      -3.11881   0.00044   0.00000   0.00027   0.00027  -3.11855
         Item               Value     Threshold  Converged?
 Maximum Force            0.076530     0.000450     NO 
 RMS     Force            0.011270     0.000300     NO 
 Maximum Displacement     0.051066     0.001800     NO 
 RMS     Displacement     0.015416     0.001200     NO 
 Predicted change in Energy=-7.065785D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.095844    2.535764    0.459116
      3          6           0       -2.734461    2.170740   -0.065822
      4          6           0       -2.164746    0.958730   -0.431567
      5          7           0       -1.723579    3.123235   -0.282027
      6          6           0       -0.606971    2.503552   -0.754000
      7          7           0       -0.837235    1.174669   -0.861175
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.928618    1.637180    1.427825
     10          6           0        4.057310    1.012006    0.370119
     11          6           0        2.682468    0.895005    0.253410
     12          7           0        4.566062    0.383193   -0.778744
     13          6           0        3.535159   -0.087862   -1.538387
     14          7           0        2.364363    0.206700   -0.936502
     15          1           0       -3.561905    2.717651    2.618935
     16          1           0       -5.085375    3.504437    2.162354
     17          1           0       -3.557159    4.292468    1.742772
     18          1           0       -4.676445    1.601552    0.569698
     19          1           0       -4.619232    3.151107   -0.299736
     20          1           0       -2.619443   -0.022999   -0.426904
     21          1           0       -1.811413    4.121015   -0.109163
     22          1           0        0.310374    3.018647   -1.000347
     23          1           0        3.467085    3.091466    2.183473
     24          1           0        3.489346    1.547802    3.083289
     25          1           0        4.790769    2.726009    3.302652
     26          1           0        5.596315    0.870808    1.851763
     27          1           0        5.578921    2.394085    0.963521
     28          1           0        1.926110    1.238175    0.939993
     29          1           0        5.551016    0.294125   -1.006815
     30          1           0        3.658820   -0.613081   -2.472763
     31          8           0        0.393427   -0.336666   -3.586799
     32          1           0        0.123841   -1.176187   -4.008604
     33          1           0        0.435131    0.393033   -4.234971
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.294253   -4.384480    3.260702
     36          1           0       -2.659684   -2.436381    3.008342
     37          1           0       -4.036112   -3.776814    2.639394
     38          6           0       -2.478532   -3.536799    0.981938
     39          1           0       -3.129408   -2.751334    0.236000
     40          1           0       -2.691521   -4.664112    0.573400
     41          6           0       -0.794564   -3.106008    0.816546
     42          1           0       -0.176338   -3.845919    1.512943
     43          1           0       -0.678012   -2.015084    1.188269
     44          6           0       -0.327199   -3.188997   -0.622715
     45          8           0       -0.056206   -2.138519   -1.329646
     46          7           0       -0.192675   -4.406426   -1.180127
     47          1           0        0.129628   -4.504286   -2.139509
     48          1           0       -0.415940   -5.253563   -0.660335
     49         30           0        0.469630   -0.235211   -1.521131
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.571505   0.000000
     3  C    2.576785   1.504049   0.000000
     4  C    3.771013   2.647544   1.388277   0.000000
     5  N    3.154785   2.553831   1.405658   2.214062   0.000000
     6  C    4.387286   3.693903   2.260657   2.217454   1.361462
     7  N    4.709344   3.770183   2.285653   1.411906   2.217640
     8  C    8.270342   8.476991   7.334884   7.080374   6.545937
     9  C    9.153199   9.120677   7.825500   7.364336   7.027352
    10  C    8.562532   8.294798   6.903685   6.273717   6.188802
    11  C    7.333916   6.977099   5.574274   4.895788   4.966382
    12  N    9.475672   9.010797   7.549915   6.764285   6.878528
    13  C    8.976392   8.312980   6.824798   5.899943   6.288395
    14  N    7.652044   7.007607   5.532951   4.618803   5.064167
    15  H    1.106491   2.232262   2.862114   3.788327   3.458254
    16  H    1.094593   2.195113   3.502901   4.662524   4.173965
    17  H    1.109962   2.241420   2.906815   4.216678   2.971352
    18  H    2.206915   1.105476   2.121122   2.779277   3.429339
    19  H    2.204674   1.108350   2.137334   3.293690   2.895842
    20  H    4.272774   3.084162   2.226230   1.081926   3.274500
    21  H    3.078601   2.838060   2.158117   3.198254   1.016445
    22  H    5.215200   4.666686   3.295953   3.270013   2.159603
    23  H    7.540574   7.776895   6.660799   6.565403   5.746538
    24  H    7.854694   8.086869   7.002909   6.683561   6.401713
    25  H    8.993624   9.332405   8.263416   8.089924   7.446103
    26  H    9.960988   9.932244   8.646895   8.090451   7.950304
    27  H    9.722561   9.688940   8.379842   7.998181   7.443760
    28  H    6.397470   6.178907   4.858216   4.323699   4.285675
    29  H   10.465406  10.011783   8.547297   7.765668   7.838936
    30  H    9.668283   8.868255   7.376793   6.367967   6.908662
    31  O    7.902347   6.691325   5.335546   4.263542   5.232031
    32  H    8.466804   7.179473   5.909090   4.752967   5.982087
    33  H    8.091572   6.866985   5.530675   4.641687   5.266859
    34  C    6.993143   6.534500   6.272357   5.425584   7.322501
    35  H    8.021640   7.680130   7.364133   6.496116   8.321201
    36  H    6.029417   5.769171   5.539100   4.858469   6.527798
    37  H    7.130816   6.678758   6.662272   5.946275   7.841758
    38  C    7.075890   6.305954   5.808554   4.722949   6.820822
    39  H    6.333526   5.379329   4.947109   3.891118   6.062612
    40  H    8.185312   7.336442   6.864812   5.736184   7.893759
    41  C    7.268604   6.546433   5.690856   4.467358   6.393231
    42  H    8.146782   7.562999   6.725822   5.551535   7.361045
    43  H    6.339633   5.737896   4.829373   3.698354   5.445852
    44  C    7.884061   6.938726   5.901849   4.540568   6.473810
    45  O    7.461545   6.431738   5.228768   3.852978   5.618157
    46  N    9.139154   8.131164   7.138729   5.764920   7.736022
    47  H    9.712523   8.612186   7.553751   6.166503   8.066207
    48  H    9.632079   8.687259   7.800594   6.457805   8.486683
    49  Zn   6.655902   5.695895   4.262948   3.090725   4.198179
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352937   0.000000
     8  C    5.772331   6.120397   0.000000
     9  C    6.012794   6.220811   1.542026   0.000000
    10  C    5.024328   5.049665   2.537310   1.506240   0.000000
    11  C    3.797724   3.702543   3.052284   2.641072   1.384738
    12  N    5.590778   5.461579   3.872814   2.563762   1.405034
    13  C    4.948528   4.601134   4.774449   3.703499   2.263790
    14  N    3.760009   3.345575   4.430556   3.769842   2.285136
    15  H    4.489339   4.681430   7.686310   8.641478   8.125198
    16  H    5.437186   5.711063   9.286370  10.213043   9.644326
    17  H    4.258838   4.888681   7.969470   8.897087   8.403913
    18  H    4.373374   4.119364   9.037846   9.643385   8.755905
    19  H    4.089490   4.304071   9.229246   9.820279   8.961409
    20  H    3.246613   2.190723   7.719499   7.947920   6.803346
    21  H    2.117234   3.193039   6.752224   7.345732   6.658646
    22  H    1.080523   2.176379   5.261801   5.397467   4.465906
    23  H    5.056908   5.609916   1.098724   2.195912   2.821484
    24  H    5.693685   5.866628   1.097744   2.195461   2.823287
    25  H    6.755850   7.170673   1.095517   2.172448   3.474985
    26  H    6.923627   6.988772   2.171323   1.101303   2.140967
    27  H    6.420835   6.781117   2.172900   1.100626   2.139525
    28  H    3.299589   3.299138   2.917764   3.067937   2.217640
    29  H    6.547235   6.450296   4.334336   2.849324   2.154636
    30  H    5.555585   5.099782   5.828914   4.678744   3.298739
    31  O    4.134294   3.350774   7.650747   7.043470   5.558791
    32  H    4.966590   4.044317   8.431361   7.781752   6.279616
    33  H    4.202074   3.689494   7.957469   7.335296   5.891533
    34  C    7.238929   6.147324   9.108359   9.434892   8.570725
    35  H    8.149217   7.072263   9.275690   9.580693   8.821558
    36  H    6.540014   5.597693   8.268436   8.756383   7.998100
    37  H    7.919414   6.855945  10.157301  10.542562   9.673980
    38  C    6.557596   5.318727   8.936144   9.046255   7.986437
    39  H    5.912412   4.676682   9.123652   9.252636   8.113546
    40  H    7.581738   6.291879   9.928136   9.924859   8.820791
    41  C    5.828290   4.597909   7.497443   7.458304   6.379500
    42  H    6.755758   5.592810   7.556963   7.492142   6.544407
    43  H    4.918895   3.794746   6.583644   6.695574   5.679430
    44  C    5.700932   4.399839   7.735928   7.424304   6.152890
    45  O    4.709940   3.436086   7.219034   6.834326   5.453074
    46  N    6.935490   5.627238   8.794671   8.339917   7.058685
    47  H    7.181365   5.900804   9.170474   8.571684   7.221800
    48  H    7.760033   6.445153   9.367787   8.966997   7.767184
    49  Zn   3.041115   2.032535   6.025832   5.664341   4.243091
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207990   0.000000
    13  C    2.214417   1.364445   0.000000
    14  N    1.410973   2.214388   1.348998   0.000000
    15  H    6.921701   9.113604   8.690371   7.353004   0.000000
    16  H    8.413834  10.561367  10.045582   8.716455   1.774390
    17  H    7.259057   9.360940   8.958475   7.677007   1.802146
    18  H    7.399517   9.419481   8.644570   7.333978   2.585971
    19  H    7.662297   9.605229   8.861110   7.605630   3.134401
    20  H    5.423635   7.205572   6.254497   5.015055   4.204347
    21  H    5.543786   7.422387   6.952924   5.783032   3.532163
    22  H    3.421782   5.010549   4.509892   3.482814   5.308893
    23  H    3.027409   4.161396   4.895405   4.390001   7.052381
    24  H    3.014201   4.175036   4.902793   4.384388   7.162704
    25  H    4.134657   4.711377   5.738474   5.495889   8.380615
    26  H    3.323525   2.866838   4.081731   4.319835   9.374027
    27  H    3.337804   2.846939   4.073888   4.327600   9.295149
    28  H    1.077609   3.264108   3.238793   2.185690   5.926719
    29  H    3.190265   1.014930   2.119472   3.188627  10.102716
    30  H    3.264905   2.164567   1.078984   2.169737   9.442354
    31  O    4.637233   5.080773   3.758774   3.347225   7.967725
    32  H    5.385274   5.709377   4.350117   4.046001   8.524727
    33  H    5.044607   5.386110   4.136786   3.825775   8.267780
    34  C    7.465473   9.035357   8.331975   7.307961   6.307924
    35  H    7.853950   9.279642   8.687590   7.771625   7.242864
    36  H    6.872145   8.631537   8.035195   6.912938   5.246874
    37  H    8.523974  10.148238   9.401402   8.343949   6.511786
    38  C    6.841606   8.251827   7.376428   6.414657   6.555273
    39  H    6.861050   8.371095   7.393172   6.348720   5.981240
    40  H    7.738601   8.942936   8.010821   7.180987   7.709229
    41  C    5.330571   6.592100   5.779396   4.901635   6.694908
    42  H    5.677637   6.754819   6.099903   5.373887   7.467646
    43  H    4.542622   6.092716   5.375839   4.325161   5.723847
    44  C    5.148278   6.060436   5.037192   4.344389   7.473962
    45  O    4.382770   5.294137   4.140854   3.393194   7.173814
    46  N    6.198923   6.763663   5.716213   5.280030   8.748546
    47  H    6.433926   6.739516   5.609260   5.351136   9.403541
    48  H    6.945499   7.523788   6.562517   6.133581   9.175564
    49  Zn   3.053365   4.208838   3.069117   2.031524   6.489439
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.769883   0.000000
    18  H    2.514905   3.141645   0.000000
    19  H    2.530617   2.569542   1.777726   0.000000
    20  H    5.022737   4.920372   2.804218   3.753702   0.000000
    21  H    4.032219   2.550822   3.875171   2.976725   4.233996
    22  H    6.273179   4.909698   5.416785   4.980905   4.261956
    23  H    8.562451   7.139792   8.434524   8.459221   7.318455
    24  H    8.843212   7.680066   8.544072   8.931097   7.218461
    25  H    9.972185   8.635678   9.917741  10.084942   8.739444
    26  H   11.005952   9.772703  10.378211  10.685791   8.572624
    27  H   10.788758   9.363709  10.293480  10.303943   8.659604
    28  H    7.469339   6.327669   6.622906   6.930926   4.911315
    29  H   11.553465  10.320166  10.430519  10.587552   8.197150
    30  H   10.719106   9.690486   9.145371   9.349723   6.629504
    31  O    8.821797   8.089521   6.836429   6.935135   4.377295
    32  H    9.334072   8.748387   7.191622   7.414709   4.656611
    33  H    9.004587   8.177860   7.118537   6.974212   4.899478
    34  C    7.401147   7.909868   5.788824   7.469215   4.590747
    35  H    8.439891   8.898791   6.982043   8.652590   5.720726
    36  H    6.472480   6.905399   5.130225   6.782568   4.198445
    37  H    7.371915   8.133058   5.798317   7.548152   5.049778
    38  C    7.600528   7.939756   5.603875   7.138163   3.788335
    39  H    6.831642   7.215849   4.631663   6.111088   2.853650
    40  H    8.659128   9.073978   6.572555   8.096671   4.748234
    41  C    7.995014   7.951558   6.106641   7.417928   3.792268
    42  H    8.862738   8.815675   7.128508   8.484308   4.934216
    43  H    7.130134   6.955729   5.426799   6.666101   3.216573
    44  C    8.671731   8.485310   6.579297   7.663079   3.913600
    45  O    8.326437   7.940656   6.240372   7.061307   3.443915
    46  N    9.883949   9.774141   7.698174   8.802601   5.066653
    47  H   10.480550  10.297931   8.229180   9.194644   5.529226
    48  H   10.318613  10.332904   8.164404   9.404051   5.680556
    49  Zn   7.642716   6.882439   5.850415   6.233416   3.284012
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.551745   0.000000
    23  H    5.846255   4.484065   0.000000
    24  H    6.701584   5.380086   1.786914   0.000000
    25  H    7.561438   6.218954   1.771514   1.769179   0.000000
    26  H    8.323672   6.378787   3.094345   2.532645   2.489127
    27  H    7.664853   5.657247   2.536626   3.094500   2.490560
    28  H    4.835346   3.089596   2.712108   2.670822   4.000260
    29  H    8.346030   5.906555   4.727136   4.748803   5.006350
    30  H    7.610632   5.154566   5.953231   5.963878   6.766554
    31  O    6.068458   4.237305   7.382107   7.591180   8.728181
    32  H    6.856471   5.165369   8.229942   8.309132   9.511142
    33  H    5.997257   4.167998   7.594123   8.013653   9.012775
    34  C    8.173675   8.097961   9.192131   8.178911   9.943441
    35  H    9.161472   8.930112   9.499642   8.286946  10.037846
    36  H    7.310119   7.392439   8.293057   7.327340   9.068966
    37  H    8.653297   8.849742  10.182293   9.229361  10.983645
    38  C    7.763869   7.394682   8.984873   8.116922   9.871739
    39  H    7.006099   6.830324   9.024671   8.390324  10.106179
    40  H    8.855446   8.397192  10.033432   9.115402  10.864961
    41  C    7.356682   6.483315   7.644529   6.719223   8.449207
    42  H    8.293174   7.326376   7.864569   6.707865   8.430033
    43  H    6.373353   5.577221   6.652000   5.801046   7.540302
    44  C    7.476824   6.251715   7.855920   7.123043   8.751537
    45  O    6.614536   5.180654   7.218609   6.755286   8.283416
    46  N    8.745542   7.444265   8.995889   8.196757   9.787832
    47  H    9.071149   7.610839   9.355332   8.671395  10.179417
    48  H    9.493885   8.310992   9.633516   8.690486  10.319334
    49  Zn   5.116005   3.299116   5.811678   5.787789   7.121092
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.763420   0.000000
    28  H    3.799564   3.831411   0.000000
    29  H    2.916519   2.879729   4.221521   0.000000
    30  H    4.965615   4.953573   4.251628   2.559772   0.000000
    31  O    7.622729   7.419688   5.032007   5.801288   3.461254
    32  H    8.275389   8.199193   5.793611   6.373914   3.895122
    33  H    7.994649   7.582025   5.451379   6.050045   3.809175
    34  C    9.580930  10.451369   6.960815   9.905844   8.722170
    35  H    9.584582  10.640153   7.403472  10.082127   9.084885
    36  H    8.968650   9.766745   6.229762   9.539011   8.560982
    37  H   10.724010  11.547182   7.974093  11.035416   9.765005
    38  C    9.240495  10.004913   6.496384   9.116181   7.625626
    39  H    9.584824  10.140987   6.478430   9.282735   7.615088
    40  H   10.047775  10.879823   7.502926   9.747852   8.125072
    41  C    7.598030   8.419854   5.127303   7.426435   6.071809
    42  H    7.462294   8.506617   5.531417   7.502781   6.406678
    43  H    6.937995   7.657708   4.174540   6.996544   5.846100
    44  C    7.595595   8.280652   5.207620   6.843469   5.093757
    45  O    7.150413   7.586684   4.525804   6.120695   4.175535
    46  N    8.399640   9.173521   6.391062   7.423961   5.558272
    47  H    8.643295   9.322613   6.759182   7.327973   5.263813
    48  H    8.942358   9.851994   7.084414   8.154842   6.436042
    49  Zn   6.235590   6.260315   3.217038   5.134706   3.349526
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977441   0.000000
    33  H    0.976896   1.615733   0.000000
    34  C    7.620034   7.549235   8.477758   0.000000
    35  H    8.396231   8.305608   9.298348   1.271162   0.000000
    36  H    7.564798   7.653341   8.369531   1.246071   1.998078
    37  H    8.379792   8.262224   9.199811   1.188078   1.946627
    38  C    6.273943   6.103307   7.151864   1.567844   2.438295
    39  H    5.731909   5.575068   6.525532   2.412559   3.537439
    40  H    6.749145   6.409887   7.646640   2.230601   2.730862
    41  C    5.335731   5.277286   6.266838   2.714243   3.139659
    42  H    6.216660   6.140445   7.168063   2.890719   2.798262
    43  H    5.173621   5.324867   6.037355   2.986235   3.538538
    44  C    4.176229   3.964730   5.143975   4.046895   4.514356
    45  O    2.922942   2.852248   3.884724   4.960977   5.578932
    46  N    4.764298   4.305219   5.723724   4.633560   4.913051
    47  H    4.419649   3.817040   5.335544   5.608865   5.920458
    48  H    5.778854   5.303515   6.736942   4.351151   4.433722
    49  Zn   2.069562   2.681889   2.785823   6.193621   6.908068
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.956384   0.000000
    38  C    2.313017   2.287099   0.000000
    39  H    2.829437   2.765868   1.263732   0.000000
    40  H    3.300415   2.619838   1.217827   1.991055   0.000000
    41  C    2.954834   3.778941   1.746048   2.431938   2.466831
    42  H    3.223356   4.021384   2.382775   3.398429   2.806836
    43  H    2.723450   4.060331   2.366445   2.730975   3.383731
    44  C    4.380809   4.974226   2.706310   2.963329   3.032603
    45  O    5.068033   5.854651   3.628536   3.503050   4.116441
    46  N    5.245043   5.455012   3.264340   3.656384   3.063575
    47  H    6.209417   6.381263   4.181143   4.397408   3.917180
    48  H    5.141021   5.116117   3.146209   3.798352   2.654774
    49  Zn   5.929070   7.081993   5.085027   4.729847   5.830531
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.189387   0.000000
    43  H    1.158395   1.925889   0.000000
    44  C    1.515516   2.239496   2.186506   0.000000
    45  O    2.467255   3.318126   2.596493   1.294871   0.000000
    46  N    2.457653   2.750829   3.400495   1.345711   2.276924
    47  H    3.398172   3.723905   4.233499   2.058965   2.507442
    48  H    2.633729   2.600386   3.738151   2.066815   3.206382
    49  Zn   3.912083   4.760262   3.438877   3.188563   1.983873
                   46         47         48         49
    46  N    0.000000
    47  H    1.016794   0.000000
    48  H    1.018662   1.745570   0.000000
    49  Zn   4.237212   4.327007   5.168081   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.646091   -4.365177    0.990710
      2          6           0        3.720113   -3.369678   -0.223017
      3          6           0        2.421036   -2.669876   -0.514287
      4          6           0        2.078348   -1.327376   -0.601298
      5          7           0        1.224702   -3.363599   -0.766101
      6          6           0        0.220189   -2.472752   -0.991764
      7          7           0        0.703383   -1.212319   -0.900817
      8          6           0       -4.064817   -2.023213    2.849648
      9          6           0       -4.825753   -1.033600    1.944392
     10          6           0       -3.937949   -0.391143    0.911041
     11          6           0       -2.582347   -0.507807    0.653681
     12          7           0       -4.403930    0.524366   -0.047513
     13          6           0       -3.366475    0.932958   -0.833928
     14          7           0       -2.232796    0.321576   -0.432957
     15          1           0        3.342863   -3.852894    1.923417
     16          1           0        4.633251   -4.805156    1.164104
     17          1           0        2.948117   -5.207364    0.802116
     18          1           0        4.484000   -2.595073   -0.026696
     19          1           0        4.043694   -3.916830   -1.130960
     20          1           0        2.720067   -0.464006   -0.485752
     21          1           0        1.124082   -4.375014   -0.774837
     22          1           0       -0.799352   -2.755813   -1.210719
     23          1           0       -3.628852   -2.846211    2.266722
     24          1           0       -3.264757   -1.521304    3.409140
     25          1           0       -4.753678   -2.461451    3.580110
     26          1           0       -5.287765   -0.251446    2.567007
     27          1           0       -5.651541   -1.557961    1.439915
     28          1           0       -1.855852   -1.106189    1.178454
     29          1           0       -5.366351    0.833288   -0.139146
     30          1           0       -3.459544    1.637802   -1.645556
     31          8           0       -0.421314    0.982839   -3.168862
     32          1           0       -0.024508    1.822870   -3.472646
     33          1           0       -0.663014    0.407920   -3.920776
     34          6           0        3.927053    2.345346    2.938527
     35          1           0        3.588483    3.112437    3.893930
     36          1           0        3.532024    1.212945    3.276628
     37          1           0        5.114295    2.324002    2.977618
     38          6           0        3.407353    2.688349    1.499640
     39          1           0        3.822202    1.951278    0.560679
     40          1           0        3.807944    3.813975    1.263856
     41          6           0        1.663336    2.611677    1.464835
     42          1           0        1.267047    3.308112    2.343797
     43          1           0        1.361112    1.510437    1.659279
     44          6           0        1.103645    3.047371    0.125541
     45          8           0        0.568704    2.215853   -0.710585
     46          7           0        1.170768    4.351470   -0.199664
     47          1           0        0.795742    4.684918   -1.083993
     48          1           0        1.602572    5.030607    0.424828
     49         30           0       -0.343508    0.511188   -1.155264
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2003759      0.1585293      0.1203721
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1907.7963054610 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47206.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000178    0.000885    0.000713 Ang=  -0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.02132203     A.U. after   10 cycles
            NFock= 10  Conv=0.62D-08     -V/T= 1.9606
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47206.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.003577303    0.001227029    0.003467657
      3        6           0.001213652    0.000242487    0.001142725
      4        6          -0.000372030    0.001581765   -0.000479765
      5        7          -0.001033101   -0.000596988    0.000159426
      6        6           0.001243441   -0.001619119   -0.000774366
      7        7          -0.000166698    0.001121524    0.000650595
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000551062   -0.000620428   -0.000666388
     10        6           0.000832968   -0.000135786   -0.000231742
     11        6          -0.000437197   -0.000476385    0.000272808
     12        7          -0.000278254   -0.000187238   -0.000064904
     13        6           0.000399285    0.000161792    0.000580495
     14        7          -0.000787306    0.000261120   -0.000717936
     15        1          -0.001775736    0.003440690   -0.005771042
     16        1          -0.000588894   -0.000017443   -0.000729876
     17        1          -0.002533874   -0.007179608    0.000275280
     18        1           0.002305991    0.006347378   -0.000172021
     19        1           0.001271418   -0.003167169    0.004934073
     20        1           0.001308562    0.002701147    0.000245522
     21        1          -0.000369136   -0.001837200   -0.000057154
     22        1          -0.000854731   -0.001181685    0.000246069
     23        1           0.000656033   -0.000704817    0.000617628
     24        1           0.000203352    0.000494462   -0.000081987
     25        1          -0.000695983   -0.000107275   -0.000425695
     26        1          -0.000704623    0.000598568   -0.000709396
     27        1          -0.000361133   -0.000491864    0.000216172
     28        1           0.000026097   -0.000067690   -0.000264683
     29        1          -0.000029845   -0.000042755   -0.000065189
     30        1           0.000079280    0.000307000    0.000395727
     31        8          -0.000584027   -0.000380613   -0.000023877
     32        1           0.000235400    0.000263928   -0.000093949
     33        1           0.000170900   -0.000303030    0.000356404
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.027188429    0.043850148   -0.049754209
     36        1          -0.012513819   -0.056661992   -0.023710520
     37        1           0.045130454    0.009895446   -0.007193622
     38        6           0.004804262   -0.011758735   -0.035619906
     39        1           0.032346476   -0.041104337    0.045197757
     40        1           0.014955693    0.052182463    0.010856341
     41        6          -0.022155177   -0.008879815    0.033018457
     42        1          -0.024671544    0.030420811   -0.027095510
     43        1          -0.003718690   -0.035439092   -0.008558756
     44        6           0.000894821   -0.000582145    0.004747959
     45        8          -0.001064810   -0.000812043    0.001119855
     46        7          -0.000851258   -0.002454814    0.000506620
     47        1          -0.001066628   -0.000195697    0.001406032
     48        1           0.000949317    0.003528617   -0.002143319
     49       30           0.000242672   -0.000025218    0.000625137
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.056661992 RMS     0.013326425

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.071063125 RMS     0.010675171
 Search for a local minimum.
 Step number  52 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   52   46
 ITU=  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01460359 RMS(Int)=  0.00002030
 Iteration  2 RMS(Cart)=  0.00004212 RMS(Int)=  0.00000203
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000203
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604  -0.00437   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00149   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00326   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00002   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00126   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00076   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00583   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.01863   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.05686   0.00000   0.00000   0.00000   4.72041
    R1        2.96971  -0.01085   0.00000  -0.00766  -0.00766   2.96206
    R2        2.09096  -0.00676   0.00000  -0.00476  -0.00476   2.08620
    R3        2.06848   0.00032   0.00000   0.00023   0.00023   2.06871
    R4        2.09752  -0.00754   0.00000  -0.00531  -0.00531   2.09222
    R5        2.84224  -0.00016   0.00000  -0.00017  -0.00018   2.84207
    R6        2.08905  -0.00659   0.00000  -0.00464  -0.00464   2.08441
    R7        2.09448  -0.00574   0.00000  -0.00404  -0.00404   2.09044
    R8        2.62346  -0.00256   0.00000  -0.00189  -0.00189   2.62157
    R9        2.65631  -0.00193   0.00000  -0.00134  -0.00134   2.65497
   R10        2.66812  -0.00132   0.00000  -0.00098  -0.00098   2.66713
   R11        2.04454  -0.00300   0.00000  -0.00211  -0.00211   2.04243
   R12        2.57279   0.00063   0.00000   0.00046   0.00046   2.57325
   R13        1.92080  -0.00178   0.00000  -0.00125  -0.00125   1.91955
   R14        2.55668  -0.00305   0.00000  -0.00215  -0.00215   2.55453
   R15        2.04189  -0.00135   0.00000  -0.00095  -0.00095   2.04095
   R16        3.84093  -0.00062   0.00000  -0.00052  -0.00052   3.84042
   R17        2.91401   0.00094   0.00000   0.00068   0.00068   2.91469
   R18        2.07629  -0.00111   0.00000  -0.00078  -0.00078   2.07550
   R19        2.07443  -0.00049   0.00000  -0.00034  -0.00034   2.07409
   R20        2.07023  -0.00076   0.00000  -0.00054  -0.00054   2.06969
   R21        2.84638  -0.00024   0.00000  -0.00018  -0.00018   2.84621
   R22        2.08116  -0.00112   0.00000  -0.00079  -0.00079   2.08038
   R23        2.07988  -0.00064   0.00000  -0.00045  -0.00045   2.07943
   R24        2.61678   0.00077   0.00000   0.00048   0.00048   2.61725
   R25        2.65513  -0.00051   0.00000  -0.00033  -0.00033   2.65480
   R26        2.66635   0.00010   0.00000   0.00003   0.00003   2.66639
   R27        2.03639  -0.00021   0.00000  -0.00015  -0.00015   2.03624
   R28        2.57843  -0.00095   0.00000  -0.00063  -0.00063   2.57780
   R29        1.91794  -0.00001   0.00000  -0.00001  -0.00001   1.91793
   R30        2.54924  -0.00015   0.00000  -0.00010  -0.00010   2.54913
   R31        2.03898  -0.00048   0.00000  -0.00034  -0.00034   2.03864
   R32        3.83902  -0.00055   0.00000  -0.00041  -0.00041   3.83861
   R33        1.84710  -0.00025   0.00000  -0.00018  -0.00018   1.84692
   R34        1.84607  -0.00046   0.00000  -0.00032  -0.00032   1.84575
   R35        3.91091  -0.00021   0.00000  -0.00015  -0.00015   3.91076
   R36        2.40215  -0.07106   0.00000  -0.05000  -0.05000   2.35215
   R37        2.35473  -0.06263   0.00000  -0.04407  -0.04407   2.31066
   R38        2.24514  -0.04672   0.00000  -0.03287  -0.03287   2.21227
   R39        2.96280  -0.02306   0.00000  -0.01623  -0.01623   2.94657
   R40        2.38811  -0.06889   0.00000  -0.04847  -0.04847   2.33964
   R41        2.30136  -0.05456   0.00000  -0.03839  -0.03839   2.26297
   R42        3.29955  -0.05389   0.00000  -0.03792  -0.03792   3.26164
   R43        2.24762  -0.04761   0.00000  -0.03350  -0.03350   2.21411
   R44        2.18905  -0.03650   0.00000  -0.02568  -0.02568   2.16337
   R45        2.86391  -0.00599   0.00000  -0.00421  -0.00421   2.85970
   R46        2.44695  -0.00219   0.00000  -0.00160  -0.00160   2.44535
   R47        2.54302  -0.00080   0.00000  -0.00056  -0.00056   2.54246
   R48        3.74898  -0.00062   0.00000  -0.00049  -0.00048   3.74849
   R49        1.92146  -0.00165   0.00000  -0.00116  -0.00116   1.92030
   R50        1.92499  -0.00424   0.00000  -0.00298  -0.00298   1.92201
    A1        1.95051  -0.00115   0.00000  -0.00081  -0.00081   1.94971
    A2        1.91186  -0.00053   0.00000  -0.00037  -0.00037   1.91149
    A3        1.95955  -0.00055   0.00000  -0.00039  -0.00039   1.95917
    A4        1.87519   0.00135   0.00000   0.00095   0.00095   1.87614
    A5        1.89883   0.00022   0.00000   0.00016   0.00016   1.89899
    A6        1.86402   0.00084   0.00000   0.00059   0.00059   1.86461
    A7        1.98627  -0.00177   0.00000  -0.00135  -0.00136   1.98491
    A8        1.91693  -0.00029   0.00000  -0.00021  -0.00021   1.91672
    A9        1.91104  -0.00039   0.00000  -0.00022  -0.00022   1.91082
   A10        1.88095   0.00140   0.00000   0.00102   0.00102   1.88197
   A11        1.89992   0.00170   0.00000   0.00123   0.00123   1.90115
   A12        1.86466  -0.00054   0.00000  -0.00040  -0.00040   1.86426
   A13        2.31214  -0.00003   0.00000  -0.00010  -0.00010   2.31204
   A14        2.14143   0.00109   0.00000   0.00083   0.00083   2.14226
   A15        1.82961  -0.00106   0.00000  -0.00073  -0.00073   1.82888
   A16        1.90973   0.00140   0.00000   0.00100   0.00100   1.91073
   A17        2.23773  -0.00074   0.00000  -0.00053  -0.00053   2.23720
   A18        2.13558  -0.00066   0.00000  -0.00047  -0.00047   2.13511
   A19        1.91210   0.00046   0.00000   0.00031   0.00031   1.91240
   A20        2.18569  -0.00079   0.00000  -0.00055  -0.00055   2.18514
   A21        2.18539   0.00033   0.00000   0.00024   0.00024   2.18563
   A22        1.91234  -0.00047   0.00000  -0.00037  -0.00037   1.91197
   A23        2.16320   0.00085   0.00000   0.00062   0.00062   2.16382
   A24        2.20765  -0.00038   0.00000  -0.00025  -0.00025   2.20740
   A25        1.86099  -0.00033   0.00000  -0.00020  -0.00020   1.86079
   A26        2.21086   0.00091   0.00000   0.00047   0.00047   2.21133
   A27        2.21132  -0.00058   0.00000  -0.00027  -0.00027   2.21105
   A28        1.94449   0.00020   0.00000   0.00014   0.00014   1.94463
   A29        1.94489   0.00025   0.00000   0.00018   0.00018   1.94507
   A30        1.91545   0.00029   0.00000   0.00021   0.00021   1.91565
   A31        1.90043  -0.00022   0.00000  -0.00015  -0.00015   1.90027
   A32        1.87928  -0.00033   0.00000  -0.00023  -0.00023   1.87905
   A33        1.87690  -0.00023   0.00000  -0.00016  -0.00016   1.87674
   A34        1.96668   0.00179   0.00000   0.00121   0.00121   1.96789
   A35        1.90807  -0.00009   0.00000  -0.00005  -0.00004   1.90802
   A36        1.91089  -0.00064   0.00000  -0.00044  -0.00044   1.91045
   A37        1.90943  -0.00081   0.00000  -0.00055  -0.00055   1.90888
   A38        1.90815  -0.00056   0.00000  -0.00038  -0.00038   1.90777
   A39        1.85743   0.00021   0.00000   0.00014   0.00014   1.85758
   A40        2.30310   0.00113   0.00000   0.00070   0.00070   2.30380
   A41        2.15374  -0.00112   0.00000  -0.00069  -0.00069   2.15305
   A42        1.82634  -0.00001   0.00000  -0.00001  -0.00001   1.82633
   A43        1.91361  -0.00029   0.00000  -0.00018  -0.00018   1.91343
   A44        2.23479   0.00032   0.00000   0.00021   0.00021   2.23499
   A45        2.13462  -0.00002   0.00000  -0.00003  -0.00003   2.13459
   A46        1.91364   0.00005   0.00000   0.00003   0.00003   1.91367
   A47        2.18269   0.00005   0.00000   0.00004   0.00004   2.18273
   A48        2.18686  -0.00011   0.00000  -0.00007  -0.00007   2.18679
   A49        1.90917   0.00054   0.00000   0.00035   0.00035   1.90952
   A50        2.16951  -0.00041   0.00000  -0.00027  -0.00027   2.16924
   A51        2.20450  -0.00013   0.00000  -0.00008  -0.00008   2.20442
   A52        1.86201  -0.00029   0.00000  -0.00019  -0.00019   1.86182
   A53        2.16407   0.00082   0.00000   0.00040   0.00040   2.16446
   A54        2.25695  -0.00053   0.00000  -0.00020  -0.00020   2.25675
   A55        1.94658  -0.00008   0.00000  -0.00005  -0.00005   1.94653
   A56        2.07486   0.00033   0.00000   0.00023   0.00023   2.07509
   A57        2.24473  -0.00022   0.00000  -0.00016  -0.00016   2.24457
   A58        1.83386   0.00393   0.00000   0.00277   0.00278   1.83664
   A59        1.82582   0.00756   0.00000   0.00532   0.00531   1.83113
   A60        2.05949  -0.01600   0.00000  -0.01125  -0.01125   2.04824
   A61        1.86664  -0.00187   0.00000  -0.00131  -0.00132   1.86532
   A62        1.92064   0.00716   0.00000   0.00504   0.00504   1.92568
   A63        1.94482   0.00019   0.00000   0.00013   0.00013   1.94495
   A64        2.03251  -0.00834   0.00000  -0.00590  -0.00590   2.02661
   A65        1.84508   0.00823   0.00000   0.00581   0.00582   1.85091
   A66        1.91748   0.00351   0.00000   0.00248   0.00248   1.91996
   A67        1.86216   0.00033   0.00000   0.00023   0.00024   1.86240
   A68        1.86238   0.00344   0.00000   0.00242   0.00242   1.86480
   A69        1.94473  -0.00793   0.00000  -0.00558  -0.00559   1.93915
   A70        1.86749   0.00048   0.00000   0.00037   0.00037   1.86786
   A71        1.87443  -0.00015   0.00000  -0.00014  -0.00014   1.87430
   A72        1.95397  -0.00237   0.00000  -0.00167  -0.00167   1.95231
   A73        1.92376  -0.00143   0.00000  -0.00101  -0.00101   1.92275
   A74        1.94087   0.00054   0.00000   0.00040   0.00040   1.94128
   A75        1.90212   0.00281   0.00000   0.00195   0.00195   1.90407
   A76        2.13956   0.00134   0.00000   0.00067   0.00067   2.14023
   A77        2.06433  -0.00072   0.00000  -0.00038  -0.00038   2.06394
   A78        2.07930  -0.00063   0.00000  -0.00029  -0.00029   2.07901
   A79        2.10549   0.00049   0.00000   0.00035   0.00035   2.10584
   A80        2.11656  -0.00026   0.00000  -0.00018  -0.00018   2.11638
   A81        2.06110  -0.00024   0.00000  -0.00017  -0.00017   2.06093
   A82        1.93408  -0.00083   0.00000  -0.00062  -0.00062   1.93346
   A83        1.91178   0.00048   0.00000   0.00046   0.00047   1.91225
   A84        2.05299   0.00045   0.00000   0.00013   0.00012   2.05311
   A85        1.90948  -0.00002   0.00000  -0.00004  -0.00004   1.90943
   A86        2.01321   0.00094   0.00000   0.00078   0.00079   2.01400
   A87        1.61035  -0.00105   0.00000  -0.00069  -0.00070   1.60966
   A88        2.77820   0.00188   0.00000   0.00123   0.00124   2.77944
   A89        3.52207  -0.00231   0.00000  -0.00118  -0.00118   3.52089
    D1       -1.02862   0.00063   0.00000   0.00046   0.00046  -1.02816
    D2        1.08169   0.00101   0.00000   0.00070   0.00070   1.08239
    D3        3.12408  -0.00005   0.00000  -0.00003  -0.00003   3.12405
    D4       -3.10472   0.00002   0.00000   0.00003   0.00003  -3.10469
    D5       -0.99441   0.00040   0.00000   0.00026   0.00026  -0.99415
    D6        1.04798  -0.00066   0.00000  -0.00046  -0.00047   1.04752
    D7        1.11064  -0.00033   0.00000  -0.00022  -0.00022   1.11042
    D8       -3.06224   0.00005   0.00000   0.00002   0.00002  -3.06222
    D9       -1.01985  -0.00101   0.00000  -0.00071  -0.00071  -1.02056
   D10        2.16322   0.00000   0.00000  -0.00007  -0.00007   2.16315
   D11       -0.97452   0.00001   0.00000  -0.00003  -0.00003  -0.97455
   D12        0.03292   0.00052   0.00000   0.00034   0.00034   0.03326
   D13       -3.10483   0.00054   0.00000   0.00038   0.00038  -3.10445
   D14       -1.98335  -0.00047   0.00000  -0.00037  -0.00037  -1.98372
   D15        1.16209  -0.00045   0.00000  -0.00033  -0.00033   1.16176
   D16       -3.13920   0.00011   0.00000   0.00015   0.00015  -3.13904
   D17        0.02035  -0.00010   0.00000  -0.00007  -0.00007   0.02028
   D18       -0.00095   0.00010   0.00000   0.00012   0.00012  -0.00083
   D19       -3.12459  -0.00011   0.00000  -0.00010  -0.00010  -3.12469
   D20        3.13866  -0.00008   0.00000  -0.00010  -0.00010   3.13855
   D21        0.00088   0.00001   0.00000  -0.00002  -0.00002   0.00086
   D22        0.00000  -0.00007   0.00000  -0.00007  -0.00007  -0.00007
   D23       -3.13778   0.00002   0.00000   0.00001   0.00001  -3.13776
   D24        0.00156  -0.00010   0.00000  -0.00012  -0.00012   0.00144
   D25       -3.13500  -0.00006   0.00000  -0.00015  -0.00015  -3.13514
   D26        3.12646   0.00010   0.00000   0.00008   0.00008   3.12654
   D27       -0.01010   0.00013   0.00000   0.00006   0.00006  -0.01005
   D28        0.00099   0.00001   0.00000   0.00000   0.00000   0.00099
   D29        3.14009   0.00009   0.00000   0.00009   0.00010   3.14018
   D30        3.13877  -0.00008   0.00000  -0.00009  -0.00009   3.13868
   D31       -0.00532   0.00000   0.00000   0.00001   0.00001  -0.00531
   D32       -0.00155   0.00005   0.00000   0.00008   0.00008  -0.00147
   D33        3.13501   0.00002   0.00000   0.00010   0.00010   3.13511
   D34       -3.14057  -0.00003   0.00000  -0.00003  -0.00003  -3.14059
   D35       -0.00401  -0.00006   0.00000   0.00000   0.00000  -0.00401
   D36       -2.52209  -0.00049   0.00000  -0.00028  -0.00028  -2.52238
   D37        1.65272  -0.00025   0.00000  -0.00014  -0.00014   1.65259
   D38       -0.15333   0.00052   0.00000   0.00037   0.00037  -0.15296
   D39        0.62552  -0.00045   0.00000  -0.00031  -0.00031   0.62520
   D40       -1.48285  -0.00021   0.00000  -0.00017  -0.00017  -1.48302
   D41        2.99428   0.00056   0.00000   0.00034   0.00034   2.99462
   D42       -1.06106  -0.00002   0.00000  -0.00001  -0.00001  -1.06107
   D43        3.09497  -0.00013   0.00000  -0.00009  -0.00009   3.09488
   D44        1.06647   0.00003   0.00000   0.00002   0.00002   1.06649
   D45        1.06534   0.00002   0.00000   0.00002   0.00002   1.06536
   D46       -1.06181  -0.00009   0.00000  -0.00006  -0.00006  -1.06187
   D47       -3.09031   0.00007   0.00000   0.00004   0.00004  -3.09027
   D48       -3.14081   0.00008   0.00000   0.00006   0.00006  -3.14075
   D49        1.01522  -0.00003   0.00000  -0.00002  -0.00002   1.01520
   D50       -1.01328   0.00013   0.00000   0.00008   0.00008  -1.01319
   D51       -0.02739  -0.00026   0.00000  -0.00019  -0.00019  -0.02759
   D52        3.11747  -0.00040   0.00000  -0.00029  -0.00029   3.11718
   D53        2.09899   0.00025   0.00000   0.00017   0.00017   2.09917
   D54       -1.03933   0.00012   0.00000   0.00007   0.00007  -1.03925
   D55       -2.15647  -0.00026   0.00000  -0.00018  -0.00018  -2.15665
   D56        0.98840  -0.00040   0.00000  -0.00028  -0.00028   0.98812
   D57       -3.13513  -0.00052   0.00000  -0.00037  -0.00037  -3.13550
   D58       -0.01336  -0.00004   0.00000  -0.00003  -0.00003  -0.01339
   D59        0.00364  -0.00040   0.00000  -0.00029  -0.00029   0.00335
   D60        3.12541   0.00007   0.00000   0.00005   0.00005   3.12546
   D61        3.13612   0.00044   0.00000   0.00032   0.00032   3.13644
   D62       -0.00550   0.00015   0.00000   0.00010   0.00010  -0.00539
   D63       -0.00295   0.00034   0.00000   0.00024   0.00024  -0.00271
   D64        3.13861   0.00004   0.00000   0.00003   0.00003   3.13864
   D65       -0.00306   0.00033   0.00000   0.00024   0.00024  -0.00282
   D66        3.12111   0.00049   0.00000   0.00035   0.00036   3.12147
   D67       -3.12618  -0.00012   0.00000  -0.00009  -0.00009  -3.12626
   D68       -0.00201   0.00004   0.00000   0.00003   0.00003  -0.00197
   D69        0.00115  -0.00014   0.00000  -0.00010  -0.00010   0.00105
   D70       -3.13957  -0.00028   0.00000  -0.00020  -0.00020  -3.13977
   D71       -3.14041   0.00016   0.00000   0.00011   0.00011  -3.14030
   D72        0.00205   0.00002   0.00000   0.00002   0.00002   0.00207
   D73        0.00113  -0.00011   0.00000  -0.00008  -0.00008   0.00106
   D74       -3.12179  -0.00030   0.00000  -0.00021  -0.00021  -3.12200
   D75       -3.14135   0.00003   0.00000   0.00002   0.00002  -3.14133
   D76        0.01891  -0.00016   0.00000  -0.00012  -0.00012   0.01879
   D77        0.53701  -0.00016   0.00000  -0.00023  -0.00023   0.53678
   D78        2.64674  -0.00011   0.00000  -0.00008  -0.00008   2.64666
   D79       -1.85072  -0.00094   0.00000  -0.00057  -0.00057  -1.85130
   D80       -2.62615   0.00004   0.00000  -0.00008  -0.00008  -2.62624
   D81       -0.51642   0.00010   0.00000   0.00007   0.00007  -0.51635
   D82        1.26930  -0.00073   0.00000  -0.00042  -0.00042   1.26888
   D83       -2.07275  -0.00038   0.00000  -0.00021  -0.00021  -2.07296
   D84        2.08720   0.00036   0.00000   0.00029   0.00029   2.08750
   D85        0.02915  -0.00022   0.00000  -0.00026  -0.00026   0.02889
   D86        0.85372  -0.00021   0.00000  -0.00009  -0.00009   0.85363
   D87       -1.26951   0.00053   0.00000   0.00042   0.00042  -1.26909
   D88        2.95562  -0.00005   0.00000  -0.00013  -0.00014   2.95548
   D89        3.07420  -0.00036   0.00000  -0.00025  -0.00025   3.07395
   D90        1.01035  -0.00178   0.00000  -0.00125  -0.00123   1.00911
   D91       -1.08998   0.00098   0.00000   0.00068   0.00068  -1.08930
   D92       -1.10592  -0.00087   0.00000  -0.00061  -0.00061  -1.10653
   D93        3.11341  -0.00229   0.00000  -0.00160  -0.00160   3.11181
   D94        1.01309   0.00047   0.00000   0.00032   0.00031   1.01340
   D95        0.96166   0.00154   0.00000   0.00109   0.00108   0.96274
   D96       -1.10220   0.00012   0.00000   0.00009   0.00010  -1.10210
   D97        3.08066   0.00288   0.00000   0.00202   0.00201   3.08267
   D98        0.92818   0.00413   0.00000   0.00293   0.00292   0.93110
   D99       -1.13711   0.00562   0.00000   0.00398   0.00398  -1.13313
   D100       3.05878   0.00367   0.00000   0.00265   0.00265   3.06143
   D101      -3.13700  -0.00165   0.00000  -0.00116  -0.00116  -3.13816
   D102       1.08090  -0.00015   0.00000  -0.00011  -0.00011   1.08079
   D103      -1.00640  -0.00211   0.00000  -0.00144  -0.00144  -1.00784
   D104      -1.11065  -0.00341   0.00000  -0.00241  -0.00241  -1.11306
   D105       3.10724  -0.00192   0.00000  -0.00136  -0.00136   3.10589
   D106       1.01994  -0.00388   0.00000  -0.00268  -0.00268   1.01726
   D107       1.89961   0.00001   0.00000  -0.00005  -0.00005   1.89956
   D108      -1.24080   0.00083   0.00000   0.00049   0.00049  -1.24031
   D109      -2.29553  -0.00061   0.00000  -0.00042  -0.00042  -2.29596
   D110       0.84724   0.00021   0.00000   0.00012   0.00012   0.84736
   D111      -0.17137  -0.00018   0.00000  -0.00012  -0.00012  -0.17149
   D112       2.97141   0.00064   0.00000   0.00042   0.00042   2.97183
   D113      -0.72377   0.00032   0.00000   0.00038   0.00038  -0.72339
   D114       1.45704   0.00116   0.00000   0.00078   0.00078   1.45783
   D115      -2.78568   0.00039   0.00000   0.00038   0.00038  -2.78530
   D116       2.56645  -0.00040   0.00000  -0.00025  -0.00025   2.56621
   D117      -1.53592   0.00045   0.00000   0.00015   0.00015  -1.53577
   D118       0.50454  -0.00032   0.00000  -0.00025  -0.00025   0.50429
   D119      -3.12809  -0.00085   0.00000  -0.00058  -0.00058  -3.12867
   D120       0.02190  -0.00042   0.00000  -0.00028  -0.00028   0.02163
   D121       0.01464  -0.00006   0.00000  -0.00006  -0.00006   0.01459
   D122      -3.11855   0.00037   0.00000   0.00025   0.00025  -3.11830
         Item               Value     Threshold  Converged?
 Maximum Force            0.071063     0.000450     NO 
 RMS     Force            0.010193     0.000300     NO 
 Maximum Displacement     0.049180     0.001800     NO 
 RMS     Displacement     0.014599     0.001200     NO 
 Predicted change in Energy=-5.257980D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.099541    2.533958    0.464892
      3          6           0       -2.738947    2.166178   -0.059899
      4          6           0       -2.171110    0.953390   -0.422180
      5          7           0       -1.727140    3.115786   -0.279840
      6          6           0       -0.611524    2.492952   -0.750716
      7          7           0       -0.843976    1.165244   -0.853276
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.924441    1.630624    1.428110
     10          6           0        4.050575    1.002337    0.374500
     11          6           0        2.675246    0.886150    0.259745
     12          7           0        4.557390    0.368593   -0.772292
     13          6           0        3.525466   -0.104110   -1.528921
     14          7           0        2.355409    0.193757   -0.927348
     15          1           0       -3.561954    2.719957    2.617161
     16          1           0       -5.084691    3.506829    2.163425
     17          1           0       -3.556765    4.288756    1.738904
     18          1           0       -4.680373    1.603234    0.579101
     19          1           0       -4.622838    3.146766   -0.292957
     20          1           0       -2.626774   -0.026636   -0.414021
     21          1           0       -1.813615    4.113534   -0.110035
     22          1           0        0.306242    3.005158   -0.999309
     23          1           0        3.467905    3.090918    2.182124
     24          1           0        3.489291    1.551512    3.088078
     25          1           0        4.793284    2.727713    3.298898
     26          1           0        5.591502    0.865021    1.853358
     27          1           0        5.574744    2.384419    0.959334
     28          1           0        1.919859    1.232673    0.945592
     29          1           0        5.541992    0.277653   -1.001125
     30          1           0        3.647889   -0.632804   -2.461291
     31          8           0        0.383021   -0.357386   -3.574588
     32          1           0        0.112304   -1.197938   -3.993387
     33          1           0        0.425431    0.369865   -4.225204
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.302203   -4.369606    3.238889
     36          1           0       -2.668983   -2.458103    3.002821
     37          1           0       -4.019399   -3.775518    2.632065
     38          6           0       -2.472815   -3.540143    0.992317
     39          1           0       -3.111392   -2.770896    0.262025
     40          1           0       -2.675709   -4.648252    0.586161
     41          6           0       -0.807735   -3.114766    0.832371
     42          1           0       -0.200017   -3.843615    1.519570
     43          1           0       -0.692987   -2.037047    1.201065
     44          6           0       -0.340229   -3.198869   -0.604433
     45          8           0       -0.068328   -2.150212   -1.312167
     46          7           0       -0.206695   -4.416683   -1.160524
     47          1           0        0.115396   -4.516036   -2.119175
     48          1           0       -0.430660   -5.261702   -0.640675
     49         30           0        0.460203   -0.248507   -1.509412
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.567453   0.000000
     3  C    2.572145   1.503956   0.000000
     4  C    3.765530   2.646495   1.387277   0.000000
     5  N    3.151128   2.553710   1.404949   2.212086   0.000000
     6  C    4.383726   3.694001   2.260517   2.215963   1.361707
     7  N    4.704505   3.769569   2.285220   1.411386   2.216624
     8  C    8.270342   8.479087   7.337025   7.083057   6.547215
     9  C    9.150284   9.120091   7.824865   7.364039   7.026118
    10  C    8.558000   8.293276   6.902234   6.272676   6.186826
    11  C    7.328838   6.975320   5.572623   4.894559   4.964215
    12  N    9.470523   9.008988   7.548201   6.762934   6.876401
    13  C    8.970809   8.311162   6.823130   5.898658   6.286319
    14  N    7.646483   7.005801   5.531309   4.617534   5.062088
    15  H    1.103972   2.226176   2.854937   3.780581   3.451932
    16  H    1.094714   2.191350   3.499005   4.657720   4.170804
    17  H    1.107153   2.235404   2.899976   4.208917   2.966262
    18  H    2.201366   1.103021   2.119991   2.778715   3.427415
    19  H    2.199363   1.106214   2.136567   3.292198   2.895894
    20  H    4.266359   3.081910   2.224054   1.080809   3.271416
    21  H    3.075572   2.837439   2.156606   3.195582   1.015782
    22  H    5.211938   4.666565   3.295383   3.268042   2.159749
    23  H    7.541345   7.779803   6.663845   6.568860   5.748946
    24  H    7.854578   8.089294   7.005606   6.687286   6.403200
    25  H    8.995374   9.335495   8.266277   8.093048   7.448080
    26  H    9.957743   9.931239   8.645805   8.089749   7.948522
    27  H    9.719706   9.688066   8.378778   7.997167   7.442309
    28  H    6.392629   6.177183   4.856636   4.322595   4.283503
    29  H   10.460336  10.009958   8.545547   7.764260   7.836806
    30  H    9.662480   8.866431   7.375137   6.366690   6.906634
    31  O    7.897711   6.691086   5.335550   4.263731   5.231737
    32  H    8.462178   7.179341   5.909250   4.753496   5.981823
    33  H    8.087251   6.866998   5.530803   4.641715   5.266834
    34  C    6.993143   6.531708   6.265674   5.415244   7.314319
    35  H    8.001750   7.654063   7.334113   6.461803   8.291155
    36  H    6.046890   5.779987   5.546992   4.859711   6.536908
    37  H    7.128779   6.671773   6.647554   5.925129   7.824558
    38  C    7.079174   6.310240   5.808622   4.720559   6.817317
    39  H    6.348443   5.399913   4.961557   3.901612   6.071474
    40  H    8.170586   7.322988   6.845279   5.713998   7.869564
    41  C    7.268244   6.548214   5.693337   4.470189   6.395475
    42  H    8.133235   7.549309   6.712562   5.537767   7.348690
    43  H    6.348851   5.748099   4.841805   3.709782   5.460242
    44  C    7.880378   6.938385   5.902041   4.541652   6.473311
    45  O    7.456214   6.430401   5.227963   3.853066   5.616769
    46  N    9.135462   8.130660   7.138468   5.765567   7.734691
    47  H    9.707563   8.610778   7.552474   6.166241   8.063671
    48  H    9.628697   8.686500   7.799929   6.457886   8.484891
    49  Zn   6.650694   5.694844   4.262200   3.090379   4.196997
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351799   0.000000
     8  C    5.773782   6.123158   0.000000
     9  C    6.011473   6.220606   1.542388   0.000000
    10  C    5.022272   5.048822   2.538559   1.506147   0.000000
    11  C    3.795484   3.701571   3.054939   2.641628   1.384990
    12  N    5.588473   5.460399   3.873450   2.563048   1.404857
    13  C    4.946213   4.599976   4.775618   3.702764   2.263399
    14  N    3.757684   3.344449   4.432973   3.769973   2.285213
    15  H    4.483210   4.674235   7.686476   8.638252   8.119750
    16  H    5.434095   5.706765   9.285960  10.209974   9.639804
    17  H    4.254123   4.882105   7.968557   8.893431   8.398439
    18  H    4.372132   4.118432   9.039469   9.642304   8.753993
    19  H    4.089946   4.303509   9.230152   9.818926   8.959474
    20  H    3.243904   2.189038   7.722005   7.947377   6.802024
    21  H    2.117022   3.191398   6.752474   7.343850   6.656053
    22  H    1.080022   2.174767   5.262226   5.395320   4.463034
    23  H    5.059730   5.613750   1.098308   2.196018   2.822974
    24  H    5.695554   5.870321   1.097563   2.195771   2.824913
    25  H    6.757695   7.173601   1.095233   2.172707   3.475721
    26  H    6.921626   6.987945   2.171299   1.100888   2.140172
    27  H    6.419187   6.780258   2.172717   1.100387   2.138989
    28  H    3.297525   3.298372   2.921326   3.068990   2.217916
    29  H    6.544923   6.449051   4.334272   2.848346   2.154492
    30  H    5.553288   5.098582   5.829721   4.677620   3.298113
    31  O    4.133739   3.351039   7.653139   7.042987   5.558335
    32  H    4.966035   4.044675   8.433941   7.781391   6.279301
    33  H    4.201766   3.689705   7.959168   7.334205   5.890583
    34  C    7.227158   6.133523   9.108359   9.427799   8.559040
    35  H    8.116036   7.036107   9.268881   9.565880   8.798880
    36  H    6.544854   5.597211   8.288175   8.766840   8.002198
    37  H    7.896236   6.829498  10.143072  10.519893   9.646190
    38  C    6.549871   5.310367   8.932278   9.035826   7.973107
    39  H    5.914649   4.677421   9.113588   9.236219   8.095907
    40  H    7.552807   6.262903   9.903641   9.894213   8.787312
    41  C    5.830194   4.600131   7.508702   7.465351   6.384619
    42  H    6.743561   5.579762   7.567642   7.499049   6.546906
    43  H    4.933252   3.807595   6.606247   6.712589   5.694071
    44  C    5.700160   4.400132   7.742901   7.427785   6.155291
    45  O    4.708424   3.435761   7.223816   6.836050   5.454243
    46  N    6.933605   5.626583   8.801034   8.342632   7.060200
    47  H    7.178231   5.899138   9.174969   8.572722   7.221945
    48  H    7.757544   6.443731   9.374722   8.970013   7.768541
    49  Zn   3.039706   2.032262   6.029185   5.664767   4.243171
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208037   0.000000
    13  C    2.214230   1.364112   0.000000
    14  N    1.410990   2.214346   1.348943   0.000000
    15  H    6.915412   9.107197   8.683137   7.345776   0.000000
    16  H    8.408839  10.556357  10.040274   8.711166   1.773069
    17  H    7.252834   9.354854   8.951757   7.670184   1.797914
    18  H    7.397386   9.417370   8.642602   7.332001   2.579073
    19  H    7.660150   9.603364   8.859496   7.603858   3.126728
    20  H    5.422043   7.203941   6.252924   5.013404   4.195998
    21  H    5.540994   7.419762   6.950363   5.780434   3.526521
    22  H    3.418712   5.007521   4.506822   3.479690   5.303125
    23  H    3.030653   4.162524   4.897282   4.393178   7.053070
    24  H    3.017423   4.176432   4.905005   4.387805   7.162896
    25  H    4.136894   4.711229   5.738851   5.497756   8.383008
    26  H    3.323342   2.865287   4.080139   4.319170   9.370696
    27  H    3.337862   2.845539   4.072313   4.326972   9.291944
    28  H    1.077531   3.264096   3.238546   2.185625   5.920847
    29  H    3.190343   1.014927   2.119124   3.188540  10.096468
    30  H    3.264550   2.163956   1.078804   2.169490   9.434697
    31  O    4.637109   5.079888   3.758173   3.346931   7.960567
    32  H    5.385278   5.708612   4.349681   4.045853   8.517595
    33  H    5.044104   5.384764   4.135797   3.825138   8.260758
    34  C    7.452915   9.019518   8.313179   7.290581   6.310187
    35  H    7.827724   9.251709   8.653797   7.737904   7.227407
    36  H    6.875265   8.629145   8.028024   6.908191   5.268627
    37  H    8.495724  10.115563   9.365790   8.310400   6.511580
    38  C    6.828709   8.235038   7.358148   6.398349   6.558597
    39  H    6.845376   8.350833   7.373406   6.331642   5.991589
    40  H    7.705120   8.906843   7.973542   7.144782   7.694212
    41  C    5.335390   6.594945   5.780690   4.903918   6.694415
    42  H    5.676705   6.754869   6.095607   5.368239   7.455722
    43  H    4.558087   6.103089   5.383717   4.335821   5.732834
    44  C    5.150463   6.061488   5.037441   4.345187   7.469316
    45  O    4.383788   5.294630   4.141120   3.393637   7.166839
    46  N    6.200225   6.763586   5.715158   5.279669   8.744158
    47  H    6.433949   6.738323   5.607323   5.349790   9.397625
    48  H    6.946473   7.523177   6.560539   6.132405   9.171989
    49  Zn   3.053486   4.208455   3.068724   2.031305   6.482139
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768103   0.000000
    18  H    2.509428   3.133635   0.000000
    19  H    2.525226   2.563028   1.773777   0.000000
    20  H    5.016967   4.911474   2.803576   3.750922   0.000000
    21  H    4.029473   2.547126   3.872314   2.976548   4.230206
    22  H    6.270304   4.905940   5.415080   4.981447   4.258746
    23  H    8.562724   7.139836   8.436665   8.461045   7.321491
    24  H    8.842591   7.678521   8.546405   8.932126   7.222292
    25  H    9.973501   8.636768   9.920278  10.086644   8.742394
    26  H   11.002563   9.768616  10.376903  10.683903   8.571822
    27  H   10.785786   9.360485  10.291853  10.302431   8.658186
    28  H    7.464491   6.321582   6.620777   6.928539   4.909814
    29  H   11.548521  10.314266  10.428375  10.585702   8.195487
    30  H   10.713660   9.683513   9.143511   9.348356   6.627982
    31  O    8.817756   8.083424   6.836309   6.935908   4.376921
    32  H    9.330055   8.742142   7.191937   7.415606   4.656861
    33  H    9.000920   8.172281   7.118411   6.975584   4.898804
    34  C    7.403174   7.906524   5.788419   7.463625   4.579342
    35  H    8.422416   8.876436   6.957369   8.622943   5.684232
    36  H    6.490042   6.921398   5.139510   6.789275   4.193879
    37  H    7.374758   8.126764   5.795043   7.539093   5.027143
    38  C    7.606130   7.938766   5.612343   7.140679   3.787641
    39  H    6.849749   7.226217   4.657816   6.132797   2.867552
    40  H    8.648486   9.054016   6.565044   8.082480   4.728858
    41  C    7.994347   7.949284   6.109091   7.418097   3.794594
    42  H    8.848933   8.800643   7.115211   8.468296   4.919070
    43  H    7.137770   6.964645   5.434863   6.674410   3.223319
    44  C    8.668180   8.479497   6.580106   7.661909   3.915048
    45  O    8.321403   7.933381   6.239888   7.059768   3.444109
    46  N    9.880563   9.768026   7.699317   8.801180   5.068191
    47  H   10.476064  10.290476   8.229553   9.192631   5.530077
    48  H   10.315528  10.326964   8.165492   9.402001   5.681567
    49  Zn   7.637940   6.875634   5.849474   6.232572   3.283068
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.552077   0.000000
    23  H    5.847580   4.486088   0.000000
    24  H    6.701693   5.380671   1.786331   0.000000
    25  H    7.562568   6.219735   1.770799   1.768697   0.000000
    26  H    8.321269   6.375882   3.093924   2.532804   2.489248
    27  H    7.662978   5.654972   2.536360   3.094252   2.490399
    28  H    4.832447   3.086763   2.716346   2.674887   4.003718
    29  H    8.343439   5.903589   4.727512   4.749513   5.005352
    30  H    7.608163   5.151579   5.954813   5.965893   6.766445
    31  O    6.067739   4.236114   7.385597   7.594993   8.730009
    32  H    6.855751   5.164120   8.233546   8.313282   9.513134
    33  H    5.996916   4.167178   7.597015   8.016709   9.013861
    34  C    8.166644   8.084943   9.192348   8.181526   9.946153
    35  H    9.133328   8.896822   9.490539   8.283948  10.036009
    36  H    7.321744   7.397041   8.314239   7.349055   9.092072
    37  H    8.638388   8.824716  10.169077   9.217680  10.972696
    38  C    7.760703   7.384491   8.982136   8.115656   9.869272
    39  H    7.015556   6.828908   9.018581   8.380860  10.096594
    40  H    8.831580   8.365431  10.009289   9.094168  10.842032
    41  C    7.358550   6.484556   7.655942   6.732518   8.461071
    42  H    8.281035   7.314830   7.872762   6.721503   8.442832
    43  H    6.387835   5.591416   6.676191   5.824948   7.563267
    44  C    7.475730   6.250104   7.863092   7.132039   8.758614
    45  O    6.612538   5.178419   7.223881   6.761773   8.288024
    46  N    8.743588   7.441291   9.002225   8.205503   9.794316
    47  H    9.067922   7.606502   9.359820   8.678351  10.183812
    48  H    9.491533   8.307384   9.640190   8.699971  10.326692
    49  Zn   5.114285   3.297005   5.815967   5.792439   7.124136
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762989   0.000000
    28  H    3.800022   3.832087   0.000000
    29  H    2.914709   2.878009   4.221565   0.000000
    30  H    4.963599   4.951473   4.251228   2.559032   0.000000
    31  O    7.621362   7.418081   5.032115   5.800083   3.460440
    32  H    8.274167   8.197620   5.793845   6.372794   3.894490
    33  H    7.992646   7.579795   5.451136   6.048337   3.808014
    34  C    9.573896  10.443107   6.951463   9.889763   8.700805
    35  H    9.572440  10.623536   7.380417  10.055154   9.047615
    36  H    8.977752   9.776752   6.237907   9.536039   8.549334
    37  H   10.700954  11.523473   7.949903  11.002202   9.726574
    38  C    9.229305   9.993234   6.486721   9.098709   7.605462
    39  H    9.565177  10.124844   6.466013   9.261223   7.594456
    40  H   10.017423  10.847474   7.472197   9.711572   8.086945
    41  C    7.604693   8.425746   5.133499   7.428946   6.071320
    42  H    7.471571   8.511765   5.531006   7.503961   6.400231
    43  H    6.952862   7.674128   4.193244   7.005885   5.850466
    44  C    7.598775   8.282837   5.210484   6.844275   5.092907
    45  O    7.151634   7.587283   4.527060   6.121026   4.175318
    46  N    8.402320   9.174629   6.393214   7.423584   5.555858
    47  H    8.644336   9.321908   6.759921   7.326488   5.260707
    48  H    8.945579   9.853328   7.086472   8.153953   6.432411
    49  Zn   6.235255   6.259835   3.217380   5.134177   3.348895
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977348   0.000000
    33  H    0.976726   1.615486   0.000000
    34  C    7.597083   7.524703   8.455443   0.000000
    35  H    8.350557   8.258035   9.252851   1.244703   0.000000
    36  H    7.549175   7.633512   8.355665   1.222751   1.960638
    37  H    8.341910   8.222622   9.163125   1.170683   1.915708
    38  C    6.256386   6.084901   7.135161   1.559258   2.400875
    39  H    5.723246   5.565514   6.519871   2.379857   3.474534
    40  H    6.714104   6.375731   7.612345   2.213086   2.693347
    41  C    5.333135   5.273390   6.264377   2.692899   3.098288
    42  H    6.200337   6.122896   7.151715   2.866095   2.766208
    43  H    5.175511   5.323056   6.040569   2.958303   3.490435
    44  C    4.173600   3.961505   5.141214   4.023706   4.471139
    45  O    2.921727   2.851034   3.883345   4.937268   5.534259
    46  N    4.759555   4.299673   5.718644   4.611789   4.873213
    47  H    4.414093   3.810834   5.329494   5.586439   5.880057
    48  H    5.772542   5.296194   6.730252   4.331768   4.398809
    49  Zn   2.069484   2.681900   2.785520   6.173803   6.867366
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.922672   0.000000
    38  C    2.291597   2.266296   0.000000
    39  H    2.793838   2.729622   1.238084   0.000000
    40  H    3.261449   2.598633   1.197512   1.954316   0.000000
    41  C    2.933650   3.740358   1.725984   2.397995   2.429306
    42  H    3.196164   3.978688   2.352806   3.347873   2.765456
    43  H    2.707060   4.016847   2.338945   2.696111   3.335819
    44  C    4.357075   4.933937   2.685889   2.934834   2.995445
    45  O    5.047507   5.814598   3.608894   3.481892   4.079497
    46  N    5.218462   5.415860   3.246282   3.628984   3.033243
    47  H    6.182450   6.341859   4.163242   4.373532   3.889291
    48  H    5.113249   5.079234   3.130627   3.768993   2.630911
    49  Zn   5.918983   7.046877   5.069134   4.717704   5.795095
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.171659   0.000000
    43  H    1.144806   1.899514   0.000000
    44  C    1.513287   2.224128   2.175796   0.000000
    45  O    2.464981   3.302074   2.592169   1.294025   0.000000
    46  N    2.455171   2.740686   3.387662   1.345414   2.275749
    47  H    3.395195   3.713772   4.221713   2.058389   2.506419
    48  H    2.630852   2.594384   3.722798   2.065133   3.203679
    49  Zn   3.912423   4.747150   3.446071   3.188153   1.983616
                   46         47         48         49
    46  N    0.000000
    47  H    1.016181   0.000000
    48  H    1.017085   1.743605   0.000000
    49  Zn   4.235584   4.324639   5.165314   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.634270   -4.371244    0.991949
      2          6           0        3.714307   -3.377638   -0.217700
      3          6           0        2.417150   -2.675207   -0.510720
      4          6           0        2.077424   -1.332927   -0.596786
      5          7           0        1.220107   -3.365122   -0.765647
      6          6           0        0.217898   -2.471512   -0.992107
      7          7           0        0.703855   -1.213555   -0.898566
      8          6           0       -4.077288   -2.022987    2.840224
      9          6           0       -4.831523   -1.028902    1.933646
     10          6           0       -3.939017   -0.386646    0.904365
     11          6           0       -2.582759   -0.505549    0.650152
     12          7           0       -4.400648    0.531631   -0.053386
     13          6           0       -3.360709    0.939402   -0.836362
     14          7           0       -2.229088    0.325124   -0.434188
     15          1           0        3.329852   -3.859310    1.921469
     16          1           0        4.620010   -4.813785    1.167651
     17          1           0        2.936133   -5.209028    0.800870
     18          1           0        4.478183   -2.607162   -0.018913
     19          1           0        4.038980   -3.924040   -1.123096
     20          1           0        2.720315   -0.472142   -0.478939
     21          1           0        1.117465   -4.375655   -0.775767
     22          1           0       -0.801584   -2.751165   -1.213237
     23          1           0       -3.641959   -2.846137    2.257820
     24          1           0       -3.277814   -1.525070    3.403753
     25          1           0       -4.770124   -2.460288    3.567054
     26          1           0       -5.293181   -0.246698    2.555725
     27          1           0       -5.656825   -1.549825    1.425348
     28          1           0       -1.858702   -1.106379    1.175337
     29          1           0       -5.362187    0.842730   -0.146850
     30          1           0       -3.450639    1.645804   -1.646749
     31          8           0       -0.411556    0.988080   -3.165308
     32          1           0       -0.012532    1.827698   -3.467022
     33          1           0       -0.653221    0.415074   -3.918472
     34          6           0        3.916467    2.342108    2.929813
     35          1           0        3.580326    3.099050    3.858971
     36          1           0        3.533614    1.230688    3.266397
     37          1           0        5.086485    2.323472    2.964598
     38          6           0        3.394196    2.685499    1.501317
     39          1           0        3.802133    1.961811    0.583322
     40          1           0        3.781986    3.793459    1.264506
     41          6           0        1.670153    2.610304    1.469043
     42          1           0        1.280637    3.297360    2.334500
     43          1           0        1.371425    1.522475    1.663907
     44          6           0        1.112181    3.044854    0.131182
     45          8           0        0.577048    2.214379   -0.704547
     46          7           0        1.181344    4.348370   -0.194705
     47          1           0        0.807849    4.681907   -1.078944
     48          1           0        1.613140    5.026079    0.428773
     49         30           0       -0.338307    0.512564   -1.152528
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2005625      0.1588586      0.1204271
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1909.5960921687 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12350 LenP2D=   47248.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000194    0.000811    0.000737 Ang=  -0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.03933044     A.U. after   10 cycles
            NFock= 10  Conv=0.60D-08     -V/T= 1.9605
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12350 LenP2D=   47248.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002427850    0.001122005    0.002879563
      3        6           0.000880302    0.000431474    0.001037791
      4        6          -0.000272244    0.000929931   -0.000585481
      5        7          -0.000636930   -0.000407677    0.000057965
      6        6           0.001026718   -0.000818266   -0.000574238
      7        7          -0.000108388    0.000350806    0.000511913
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000322081   -0.000450250   -0.000526578
     10        6           0.000522361   -0.000076404   -0.000099040
     11        6          -0.000188126   -0.000430045    0.000264914
     12        7          -0.000131379   -0.000131796   -0.000018900
     13        6           0.000268785    0.000055986    0.000399181
     14        7          -0.000750402    0.000264570   -0.000646109
     15        1          -0.001193966    0.002699227   -0.004496184
     16        1          -0.000448746    0.000032275   -0.000587151
     17        1          -0.001857781   -0.005597588    0.000302405
     18        1           0.001642139    0.004955288   -0.000147765
     19        1           0.000801467   -0.002494696    0.003895098
     20        1           0.000966481    0.001967574    0.000227628
     21        1          -0.000337792   -0.001243767    0.000010723
     22        1          -0.000602639   -0.000916534    0.000196135
     23        1           0.000500535   -0.000519384    0.000486989
     24        1           0.000143915    0.000387331   -0.000055932
     25        1          -0.000532182   -0.000058194   -0.000324961
     26        1          -0.000530172    0.000441984   -0.000569884
     27        1          -0.000252725   -0.000386889    0.000160138
     28        1           0.000001404   -0.000043716   -0.000207095
     29        1          -0.000022451   -0.000037945   -0.000057403
     30        1           0.000076458    0.000237368    0.000277466
     31        8          -0.000567915   -0.000400386    0.000085424
     32        1           0.000209644    0.000187361   -0.000111552
     33        1           0.000182013   -0.000172959    0.000244160
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.024774498    0.039825235   -0.045174222
     36        1          -0.010954026   -0.050586752   -0.021482160
     37        1           0.038279901    0.008411722   -0.006178435
     38        6           0.006809762   -0.009559236   -0.034514985
     39        1           0.029010005   -0.037039182    0.041212559
     40        1           0.013095327    0.045797567    0.009259479
     41        6          -0.023892375   -0.009515934    0.028463967
     42        1          -0.020715869    0.025991996   -0.023168464
     43        1          -0.002731515   -0.029224802   -0.006849498
     44        6           0.001401303   -0.000865499    0.004047463
     45        8          -0.000864937   -0.000050513    0.000624989
     46        7          -0.000703807   -0.001683296    0.000140700
     47        1          -0.000893259   -0.000231607    0.000915084
     48        1           0.000705118    0.002340085   -0.001475388
     49       30           0.000251414   -0.000038648    0.000598769
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.050586752 RMS     0.011882450

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.064516759 RMS     0.009526537
 Search for a local minimum.
 Step number  53 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   53   46
 ITU=  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01390958 RMS(Int)=  0.00002025
 Iteration  2 RMS(Cart)=  0.00004004 RMS(Int)=  0.00000208
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000208
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604  -0.00299   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00143   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00284   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00009   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00101   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00054   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00378   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.01697   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.05385   0.00000   0.00000   0.00000   4.72041
    R1        2.96206  -0.00875   0.00000  -0.00681  -0.00681   2.95525
    R2        2.08620  -0.00519   0.00000  -0.00402  -0.00403   2.08218
    R3        2.06871   0.00024   0.00000   0.00019   0.00019   2.06890
    R4        2.09222  -0.00583   0.00000  -0.00452  -0.00452   2.08770
    R5        2.84207  -0.00007   0.00000  -0.00010  -0.00010   2.84197
    R6        2.08441  -0.00506   0.00000  -0.00392  -0.00392   2.08049
    R7        2.09044  -0.00443   0.00000  -0.00343  -0.00343   2.08701
    R8        2.62157  -0.00164   0.00000  -0.00134  -0.00134   2.62023
    R9        2.65497  -0.00127   0.00000  -0.00096  -0.00096   2.65400
   R10        2.66713  -0.00099   0.00000  -0.00081  -0.00081   2.66632
   R11        2.04243  -0.00219   0.00000  -0.00170  -0.00170   2.04074
   R12        2.57325   0.00054   0.00000   0.00044   0.00044   2.57369
   R13        1.91955  -0.00119   0.00000  -0.00092  -0.00092   1.91863
   R14        2.55453  -0.00186   0.00000  -0.00144  -0.00144   2.55309
   R15        2.04095  -0.00099   0.00000  -0.00077  -0.00077   2.04018
   R16        3.84042  -0.00060   0.00000  -0.00052  -0.00052   3.83990
   R17        2.91469   0.00071   0.00000   0.00057   0.00057   2.91526
   R18        2.07550  -0.00084   0.00000  -0.00065  -0.00065   2.07485
   R19        2.07409  -0.00037   0.00000  -0.00029  -0.00028   2.07381
   R20        2.06969  -0.00057   0.00000  -0.00044  -0.00044   2.06925
   R21        2.84621  -0.00020   0.00000  -0.00017  -0.00017   2.84604
   R22        2.08038  -0.00085   0.00000  -0.00066  -0.00066   2.07972
   R23        2.07943  -0.00048   0.00000  -0.00037  -0.00037   2.07906
   R24        2.61725   0.00054   0.00000   0.00035   0.00036   2.61761
   R25        2.65480  -0.00036   0.00000  -0.00025  -0.00025   2.65454
   R26        2.66639   0.00015   0.00000   0.00008   0.00008   2.66647
   R27        2.03624  -0.00015   0.00000  -0.00011  -0.00011   2.03613
   R28        2.57780  -0.00069   0.00000  -0.00050  -0.00050   2.57730
   R29        1.91793  -0.00001   0.00000   0.00000   0.00000   1.91793
   R30        2.54913  -0.00009   0.00000  -0.00007  -0.00007   2.54907
   R31        2.03864  -0.00035   0.00000  -0.00027  -0.00027   2.03837
   R32        3.83861  -0.00050   0.00000  -0.00042  -0.00042   3.83819
   R33        1.84692  -0.00017   0.00000  -0.00013  -0.00013   1.84679
   R34        1.84575  -0.00028   0.00000  -0.00022  -0.00022   1.84553
   R35        3.91076  -0.00019   0.00000  -0.00015  -0.00015   3.91061
   R36        2.35215  -0.06452   0.00000  -0.05000  -0.05000   2.30215
   R37        2.31066  -0.05600   0.00000  -0.04340  -0.04340   2.26727
   R38        2.21227  -0.03963   0.00000  -0.03072  -0.03072   2.18155
   R39        2.94657  -0.01812   0.00000  -0.01405  -0.01405   2.93252
   R40        2.33964  -0.06229   0.00000  -0.04827  -0.04827   2.29137
   R41        2.26297  -0.04774   0.00000  -0.03700  -0.03700   2.22597
   R42        3.26164  -0.04969   0.00000  -0.03852  -0.03852   3.22312
   R43        2.21411  -0.04050   0.00000  -0.03139  -0.03139   2.18273
   R44        2.16337  -0.02999   0.00000  -0.02324  -0.02324   2.14013
   R45        2.85970  -0.00440   0.00000  -0.00341  -0.00341   2.85629
   R46        2.44535  -0.00121   0.00000  -0.00100  -0.00100   2.44435
   R47        2.54246  -0.00030   0.00000  -0.00023  -0.00023   2.54223
   R48        3.74849  -0.00057   0.00000  -0.00050  -0.00050   3.74799
   R49        1.92030  -0.00112   0.00000  -0.00087  -0.00087   1.91943
   R50        1.92201  -0.00285   0.00000  -0.00221  -0.00221   1.91980
    A1        1.94971  -0.00093   0.00000  -0.00072  -0.00072   1.94898
    A2        1.91149  -0.00037   0.00000  -0.00028  -0.00028   1.91120
    A3        1.95917  -0.00039   0.00000  -0.00031  -0.00031   1.95886
    A4        1.87614   0.00112   0.00000   0.00086   0.00086   1.87700
    A5        1.89899   0.00007   0.00000   0.00006   0.00006   1.89905
    A6        1.86461   0.00064   0.00000   0.00050   0.00050   1.86510
    A7        1.98491  -0.00150   0.00000  -0.00123  -0.00124   1.98368
    A8        1.91672  -0.00026   0.00000  -0.00021  -0.00021   1.91652
    A9        1.91082  -0.00031   0.00000  -0.00019  -0.00019   1.91063
   A10        1.88197   0.00118   0.00000   0.00094   0.00094   1.88291
   A11        1.90115   0.00147   0.00000   0.00116   0.00116   1.90231
   A12        1.86426  -0.00051   0.00000  -0.00040  -0.00041   1.86385
   A13        2.31204  -0.00018   0.00000  -0.00021  -0.00021   2.31184
   A14        2.14226   0.00089   0.00000   0.00076   0.00076   2.14301
   A15        1.82888  -0.00072   0.00000  -0.00055  -0.00055   1.82833
   A16        1.91073   0.00100   0.00000   0.00079   0.00079   1.91152
   A17        2.23720  -0.00054   0.00000  -0.00042  -0.00042   2.23678
   A18        2.13511  -0.00046   0.00000  -0.00036  -0.00036   2.13475
   A19        1.91240   0.00030   0.00000   0.00022   0.00022   1.91263
   A20        2.18514  -0.00062   0.00000  -0.00048  -0.00048   2.18467
   A21        2.18563   0.00032   0.00000   0.00025   0.00025   2.18588
   A22        1.91197  -0.00036   0.00000  -0.00031  -0.00031   1.91166
   A23        2.16382   0.00069   0.00000   0.00055   0.00055   2.16436
   A24        2.20740  -0.00033   0.00000  -0.00024  -0.00024   2.20716
   A25        1.86079  -0.00023   0.00000  -0.00015  -0.00015   1.86064
   A26        2.21133   0.00072   0.00000   0.00040   0.00039   2.21173
   A27        2.21105  -0.00049   0.00000  -0.00024  -0.00024   2.21081
   A28        1.94463   0.00017   0.00000   0.00013   0.00013   1.94476
   A29        1.94507   0.00022   0.00000   0.00017   0.00017   1.94523
   A30        1.91565   0.00022   0.00000   0.00017   0.00017   1.91583
   A31        1.90027  -0.00018   0.00000  -0.00014  -0.00014   1.90013
   A32        1.87905  -0.00027   0.00000  -0.00021  -0.00021   1.87884
   A33        1.87674  -0.00018   0.00000  -0.00014  -0.00014   1.87659
   A34        1.96789   0.00153   0.00000   0.00113   0.00113   1.96902
   A35        1.90802  -0.00005   0.00000  -0.00002  -0.00002   1.90800
   A36        1.91045  -0.00056   0.00000  -0.00042  -0.00042   1.91003
   A37        1.90888  -0.00069   0.00000  -0.00052  -0.00052   1.90836
   A38        1.90777  -0.00048   0.00000  -0.00035  -0.00035   1.90742
   A39        1.85758   0.00017   0.00000   0.00012   0.00012   1.85770
   A40        2.30380   0.00101   0.00000   0.00069   0.00069   2.30450
   A41        2.15305  -0.00101   0.00000  -0.00069  -0.00069   2.15236
   A42        1.82633   0.00000   0.00000  -0.00001  -0.00001   1.82633
   A43        1.91343  -0.00021   0.00000  -0.00014  -0.00014   1.91329
   A44        2.23499   0.00025   0.00000   0.00018   0.00018   2.23518
   A45        2.13459  -0.00003   0.00000  -0.00004  -0.00004   2.13456
   A46        1.91367   0.00005   0.00000   0.00003   0.00003   1.91370
   A47        2.18273   0.00004   0.00000   0.00004   0.00004   2.18277
   A48        2.18679  -0.00010   0.00000  -0.00007  -0.00007   2.18672
   A49        1.90952   0.00040   0.00000   0.00028   0.00028   1.90980
   A50        2.16924  -0.00032   0.00000  -0.00023  -0.00023   2.16901
   A51        2.20442  -0.00008   0.00000  -0.00005  -0.00005   2.20438
   A52        1.86182  -0.00023   0.00000  -0.00017  -0.00017   1.86166
   A53        2.16446   0.00074   0.00000   0.00041   0.00041   2.16487
   A54        2.25675  -0.00051   0.00000  -0.00024  -0.00024   2.25651
   A55        1.94653  -0.00006   0.00000  -0.00005  -0.00005   1.94648
   A56        2.07509   0.00031   0.00000   0.00024   0.00024   2.07533
   A57        2.24457  -0.00022   0.00000  -0.00017  -0.00017   2.24440
   A58        1.83664   0.00384   0.00000   0.00298   0.00299   1.83962
   A59        1.83113   0.00698   0.00000   0.00541   0.00540   1.83653
   A60        2.04824  -0.01472   0.00000  -0.01141  -0.01141   2.03683
   A61        1.86532  -0.00148   0.00000  -0.00115  -0.00115   1.86416
   A62        1.92568   0.00636   0.00000   0.00493   0.00493   1.93062
   A63        1.94495  -0.00001   0.00000  -0.00001  -0.00002   1.94493
   A64        2.02661  -0.00797   0.00000  -0.00619  -0.00619   2.02042
   A65        1.85091   0.00763   0.00000   0.00594   0.00595   1.85686
   A66        1.91996   0.00333   0.00000   0.00255   0.00256   1.92251
   A67        1.86240   0.00035   0.00000   0.00027   0.00028   1.86267
   A68        1.86480   0.00331   0.00000   0.00257   0.00258   1.86738
   A69        1.93915  -0.00730   0.00000  -0.00565  -0.00566   1.93349
   A70        1.86786   0.00058   0.00000   0.00047   0.00047   1.86833
   A71        1.87430   0.00006   0.00000   0.00000   0.00000   1.87430
   A72        1.95231  -0.00195   0.00000  -0.00147  -0.00147   1.95084
   A73        1.92275  -0.00135   0.00000  -0.00104  -0.00104   1.92170
   A74        1.94128   0.00027   0.00000   0.00022   0.00022   1.94150
   A75        1.90407   0.00231   0.00000   0.00175   0.00175   1.90582
   A76        2.14023   0.00116   0.00000   0.00060   0.00060   2.14084
   A77        2.06394  -0.00057   0.00000  -0.00031  -0.00031   2.06363
   A78        2.07901  -0.00059   0.00000  -0.00029  -0.00029   2.07872
   A79        2.10584   0.00044   0.00000   0.00034   0.00034   2.10618
   A80        2.11638  -0.00017   0.00000  -0.00013  -0.00013   2.11625
   A81        2.06093  -0.00027   0.00000  -0.00021  -0.00021   2.06073
   A82        1.93346  -0.00080   0.00000  -0.00062  -0.00062   1.93284
   A83        1.91225   0.00053   0.00000   0.00049   0.00049   1.91274
   A84        2.05311   0.00031   0.00000   0.00007   0.00007   2.05318
   A85        1.90943  -0.00008   0.00000  -0.00008  -0.00008   1.90935
   A86        2.01400   0.00101   0.00000   0.00085   0.00085   2.01485
   A87        1.60966  -0.00099   0.00000  -0.00071  -0.00071   1.60895
   A88        2.77944   0.00187   0.00000   0.00129   0.00130   2.78074
   A89        3.52089  -0.00210   0.00000  -0.00118  -0.00118   3.51970
    D1       -1.02816   0.00059   0.00000   0.00047   0.00047  -1.02769
    D2        1.08239   0.00091   0.00000   0.00069   0.00069   1.08308
    D3        3.12405  -0.00004   0.00000  -0.00003  -0.00003   3.12402
    D4       -3.10469   0.00003   0.00000   0.00003   0.00003  -3.10466
    D5       -0.99415   0.00034   0.00000   0.00025   0.00025  -0.99390
    D6        1.04752  -0.00060   0.00000  -0.00047  -0.00047   1.04705
    D7        1.11042  -0.00029   0.00000  -0.00021  -0.00021   1.11021
    D8       -3.06222   0.00002   0.00000   0.00001   0.00001  -3.06222
    D9       -1.02056  -0.00092   0.00000  -0.00071  -0.00071  -1.02127
   D10        2.16315  -0.00005   0.00000  -0.00010  -0.00010   2.16306
   D11       -0.97455  -0.00002   0.00000  -0.00005  -0.00005  -0.97460
   D12        0.03326   0.00041   0.00000   0.00030   0.00030   0.03356
   D13       -3.10445   0.00044   0.00000   0.00034   0.00034  -3.10410
   D14       -1.98372  -0.00039   0.00000  -0.00033  -0.00033  -1.98405
   D15        1.16176  -0.00036   0.00000  -0.00029  -0.00029   1.16148
   D16       -3.13904   0.00015   0.00000   0.00017   0.00017  -3.13887
   D17        0.02028  -0.00009   0.00000  -0.00007  -0.00007   0.02021
   D18       -0.00083   0.00013   0.00000   0.00013   0.00013  -0.00070
   D19       -3.12469  -0.00012   0.00000  -0.00011  -0.00011  -3.12480
   D20        3.13855  -0.00011   0.00000  -0.00012  -0.00012   3.13844
   D21        0.00086  -0.00001   0.00000  -0.00002  -0.00002   0.00084
   D22       -0.00007  -0.00008   0.00000  -0.00008  -0.00008  -0.00015
   D23       -3.13776   0.00002   0.00000   0.00001   0.00001  -3.13775
   D24        0.00144  -0.00013   0.00000  -0.00014  -0.00014   0.00130
   D25       -3.13514  -0.00012   0.00000  -0.00017  -0.00017  -3.13531
   D26        3.12654   0.00010   0.00000   0.00008   0.00008   3.12662
   D27       -0.01005   0.00011   0.00000   0.00006   0.00006  -0.00999
   D28        0.00099   0.00000   0.00000  -0.00001  -0.00001   0.00099
   D29        3.14018   0.00010   0.00000   0.00010   0.00010   3.14029
   D30        3.13868  -0.00010   0.00000  -0.00010  -0.00010   3.13858
   D31       -0.00531   0.00000   0.00000   0.00001   0.00001  -0.00530
   D32       -0.00147   0.00008   0.00000   0.00009   0.00009  -0.00138
   D33        3.13511   0.00007   0.00000   0.00012   0.00012   3.13523
   D34       -3.14059  -0.00003   0.00000  -0.00003  -0.00003  -3.14062
   D35       -0.00401  -0.00004   0.00000   0.00000   0.00000  -0.00400
   D36       -2.52238  -0.00049   0.00000  -0.00032  -0.00032  -2.52269
   D37        1.65259  -0.00022   0.00000  -0.00015  -0.00014   1.65244
   D38       -0.15296   0.00051   0.00000   0.00038   0.00038  -0.15258
   D39        0.62520  -0.00047   0.00000  -0.00035  -0.00035   0.62485
   D40       -1.48302  -0.00021   0.00000  -0.00018  -0.00018  -1.48320
   D41        2.99462   0.00052   0.00000   0.00035   0.00035   2.99497
   D42       -1.06107  -0.00001   0.00000   0.00000   0.00000  -1.06107
   D43        3.09488  -0.00012   0.00000  -0.00009  -0.00009   3.09479
   D44        1.06649   0.00002   0.00000   0.00001   0.00001   1.06650
   D45        1.06536   0.00003   0.00000   0.00002   0.00002   1.06539
   D46       -1.06187  -0.00009   0.00000  -0.00006  -0.00006  -1.06194
   D47       -3.09027   0.00006   0.00000   0.00004   0.00004  -3.09023
   D48       -3.14075   0.00008   0.00000   0.00006   0.00006  -3.14068
   D49        1.01520  -0.00003   0.00000  -0.00002  -0.00002   1.01518
   D50       -1.01319   0.00011   0.00000   0.00008   0.00008  -1.01311
   D51       -0.02759  -0.00026   0.00000  -0.00020  -0.00020  -0.02779
   D52        3.11718  -0.00040   0.00000  -0.00031  -0.00031   3.11687
   D53        2.09917   0.00022   0.00000   0.00016   0.00016   2.09933
   D54       -1.03925   0.00008   0.00000   0.00005   0.00005  -1.03920
   D55       -2.15665  -0.00024   0.00000  -0.00018  -0.00018  -2.15683
   D56        0.98812  -0.00038   0.00000  -0.00029  -0.00029   0.98783
   D57       -3.13550  -0.00052   0.00000  -0.00040  -0.00040  -3.13590
   D58       -0.01339  -0.00004   0.00000  -0.00003  -0.00003  -0.01343
   D59        0.00335  -0.00040   0.00000  -0.00030  -0.00031   0.00305
   D60        3.12546   0.00008   0.00000   0.00006   0.00006   3.12552
   D61        3.13644   0.00044   0.00000   0.00034   0.00034   3.13678
   D62       -0.00539   0.00015   0.00000   0.00011   0.00011  -0.00528
   D63       -0.00271   0.00033   0.00000   0.00025   0.00025  -0.00246
   D64        3.13864   0.00004   0.00000   0.00003   0.00003   3.13867
   D65       -0.00282   0.00033   0.00000   0.00025   0.00025  -0.00257
   D66        3.12147   0.00050   0.00000   0.00038   0.00038   3.12185
   D67       -3.12626  -0.00012   0.00000  -0.00009  -0.00009  -3.12636
   D68       -0.00197   0.00005   0.00000   0.00004   0.00004  -0.00194
   D69        0.00105  -0.00014   0.00000  -0.00011  -0.00011   0.00094
   D70       -3.13977  -0.00028   0.00000  -0.00021  -0.00021  -3.13998
   D71       -3.14030   0.00016   0.00000   0.00012   0.00012  -3.14018
   D72        0.00207   0.00002   0.00000   0.00002   0.00002   0.00209
   D73        0.00106  -0.00011   0.00000  -0.00008  -0.00008   0.00097
   D74       -3.12200  -0.00031   0.00000  -0.00023  -0.00023  -3.12223
   D75       -3.14133   0.00003   0.00000   0.00002   0.00002  -3.14131
   D76        0.01879  -0.00017   0.00000  -0.00013  -0.00013   0.01867
   D77        0.53678  -0.00023   0.00000  -0.00026  -0.00027   0.53651
   D78        2.64666  -0.00014   0.00000  -0.00010  -0.00010   2.64657
   D79       -1.85130  -0.00090   0.00000  -0.00060  -0.00060  -1.85189
   D80       -2.62624  -0.00001   0.00000  -0.00010  -0.00010  -2.62634
   D81       -0.51635   0.00008   0.00000   0.00007   0.00007  -0.51628
   D82        1.26888  -0.00068   0.00000  -0.00043  -0.00043   1.26844
   D83       -2.07296  -0.00033   0.00000  -0.00020  -0.00020  -2.07316
   D84        2.08750   0.00037   0.00000   0.00030   0.00031   2.08780
   D85        0.02889  -0.00029   0.00000  -0.00030  -0.00030   0.02859
   D86        0.85363  -0.00016   0.00000  -0.00006  -0.00006   0.85357
   D87       -1.26909   0.00055   0.00000   0.00044   0.00044  -1.26865
   D88        2.95548  -0.00011   0.00000  -0.00016  -0.00016   2.95532
   D89        3.07395  -0.00041   0.00000  -0.00031  -0.00030   3.07365
   D90        1.00911  -0.00157   0.00000  -0.00122  -0.00120   1.00791
   D91       -1.08930   0.00085   0.00000   0.00065   0.00065  -1.08865
   D92       -1.10653  -0.00086   0.00000  -0.00066  -0.00066  -1.10719
   D93        3.11181  -0.00202   0.00000  -0.00156  -0.00156   3.11025
   D94        1.01340   0.00040   0.00000   0.00030   0.00029   1.01369
   D95        0.96274   0.00141   0.00000   0.00110   0.00109   0.96383
   D96       -1.10210   0.00024   0.00000   0.00019   0.00019  -1.10191
   D97        3.08267   0.00266   0.00000   0.00205   0.00205   3.08472
   D98        0.93110   0.00397   0.00000   0.00310   0.00309   0.93420
   D99       -1.13313   0.00522   0.00000   0.00407   0.00407  -1.12907
   D100       3.06143   0.00350   0.00000   0.00278   0.00278   3.06421
   D101      -3.13816  -0.00155   0.00000  -0.00121  -0.00121  -3.13937
   D102       1.08079  -0.00030   0.00000  -0.00024  -0.00024   1.08055
   D103      -1.00784  -0.00203   0.00000  -0.00153  -0.00153  -1.00936
   D104      -1.11306  -0.00306   0.00000  -0.00238  -0.00237  -1.11544
   D105       3.10589  -0.00181   0.00000  -0.00140  -0.00140   3.10449
   D106       1.01726  -0.00353   0.00000  -0.00269  -0.00269   1.01457
   D107       1.89956  -0.00002   0.00000  -0.00007  -0.00007   1.89949
   D108      -1.24031   0.00075   0.00000   0.00050   0.00050  -1.23981
   D109      -2.29596  -0.00042   0.00000  -0.00031  -0.00031  -2.29627
   D110       0.84736   0.00036   0.00000   0.00025   0.00025   0.84761
   D111      -0.17149  -0.00039   0.00000  -0.00030  -0.00030  -0.17179
   D112       2.97183   0.00038   0.00000   0.00026   0.00027   2.97210
   D113      -0.72339   0.00041   0.00000   0.00043   0.00044  -0.72295
   D114       1.45783   0.00118   0.00000   0.00085   0.00086   1.45868
   D115      -2.78530   0.00047   0.00000   0.00044   0.00044  -2.78486
   D116       2.56621  -0.00040   0.00000  -0.00028  -0.00028   2.56592
   D117      -1.53577   0.00037   0.00000   0.00014   0.00014  -1.53563
   D118       0.50429  -0.00034   0.00000  -0.00028  -0.00028   0.50402
   D119      -3.12867  -0.00082   0.00000  -0.00062  -0.00062  -3.12929
   D120       0.02163  -0.00043   0.00000  -0.00032  -0.00032   0.02131
   D121       0.01459  -0.00007   0.00000  -0.00007  -0.00007   0.01451
   D122      -3.11830   0.00031   0.00000   0.00023   0.00023  -3.11807
         Item               Value     Threshold  Converged?
 Maximum Force            0.064517     0.000450     NO 
 RMS     Force            0.009030     0.000300     NO 
 Maximum Displacement     0.047487     0.001800     NO 
 RMS     Displacement     0.013905     0.001200     NO 
 Predicted change in Energy=-3.715409D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.102878    2.532297    0.470080
      3          6           0       -2.742972    2.161905   -0.054510
      4          6           0       -2.176956    0.948126   -0.413583
      5          7           0       -1.730164    3.108897   -0.277836
      6          6           0       -0.615491    2.483041   -0.747611
      7          7           0       -0.850086    1.156167   -0.845935
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.920531    1.624363    1.428548
     10          6           0        4.044300    0.993083    0.378827
     11          6           0        2.668573    0.877642    0.265837
     12          7           0        4.549389    0.354630   -0.765948
     13          6           0        3.516530   -0.119672   -1.519819
     14          7           0        2.347143    0.181358   -0.918597
     15          1           0       -3.561966    2.721960    2.615680
     16          1           0       -5.084035    3.509102    2.164392
     17          1           0       -3.556268    4.285482    1.735461
     18          1           0       -4.684069    1.604670    0.587583
     19          1           0       -4.626116    3.142882   -0.286955
     20          1           0       -2.633658   -0.030393   -0.402207
     21          1           0       -1.815340    4.106733   -0.110838
     22          1           0        0.302764    2.992530   -0.998207
     23          1           0        3.468678    3.090402    2.180728
     24          1           0        3.489211    1.555066    3.092616
     25          1           0        4.795648    2.729368    3.295354
     26          1           0        5.587006    0.859494    1.855132
     27          1           0        5.570862    2.375190    0.955532
     28          1           0        1.914058    1.227364    0.950926
     29          1           0        5.533676    0.261929   -0.995419
     30          1           0        3.637837   -0.651676   -2.450285
     31          8           0        0.373690   -0.377118   -3.563075
     32          1           0        0.101928   -1.218634   -3.979088
     33          1           0        0.416880    0.347853   -4.216006
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.310370   -4.354702    3.217198
     36          1           0       -2.677999   -2.479475    2.997200
     37          1           0       -4.003797   -3.774378    2.624724
     38          6           0       -2.466712   -3.543410    1.001660
     39          1           0       -3.093102   -2.790172    0.287154
     40          1           0       -2.659837   -4.632902    0.597629
     41          6           0       -0.820810   -3.123626    0.847193
     42          1           0       -0.222958   -3.842234    1.525655
     43          1           0       -0.707506   -2.057944    1.213327
     44          6           0       -0.352743   -3.208611   -0.587476
     45          8           0       -0.079703   -2.161343   -1.295862
     46          7           0       -0.220111   -4.426823   -1.142613
     47          1           0        0.101980   -4.527431   -2.100644
     48          1           0       -0.444958   -5.270221   -0.622799
     49         30           0        0.451555   -0.261227   -1.498385
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.563851   0.000000
     3  C    2.568024   1.503904   0.000000
     4  C    3.760764   2.645681   1.386567   0.000000
     5  N    3.147975   2.553745   1.404439   2.210651   0.000000
     6  C    4.380632   3.694193   2.260464   2.214884   1.361940
     7  N    4.700293   3.769122   2.284925   1.410955   2.215948
     8  C    8.270342   8.480989   7.338932   7.085620   6.548175
     9  C    9.147574   9.119480   7.824174   7.363767   7.024766
    10  C    8.553816   8.291804   6.900797   6.271679   6.184845
    11  C    7.324220   6.973674   5.571066   4.893437   4.962153
    12  N    9.465848   9.007315   7.546584   6.761666   6.874375
    13  C    8.965785   8.309513   6.821591   5.897435   6.284423
    14  N    7.641460   7.004149   5.529783   4.616324   5.060187
    15  H    1.101842   2.220846   2.848565   3.773747   3.446397
    16  H    1.094815   2.188039   3.495574   4.653564   4.168105
    17  H    1.104762   2.230163   2.893963   4.202241   2.961819
    18  H    2.196497   1.100946   2.119115   2.778308   3.425960
    19  H    2.194705   1.104397   2.136019   3.291105   2.896166
    20  H    4.260792   3.080077   2.222390   1.079911   3.269084
    21  H    3.073041   2.837101   2.155465   3.193621   1.015293
    22  H    5.209175   4.666622   3.294998   3.266555   2.159924
    23  H    7.542066   7.782432   6.666558   6.572136   5.750899
    24  H    7.854437   8.091507   7.008050   6.690834   6.404390
    25  H    8.997016   9.338349   8.268881   8.096063   7.449695
    26  H    9.954746   9.930281   8.644741   8.089130   7.946719
    27  H    9.717079   9.687186   8.377680   7.996228   7.440732
    28  H    6.388194   6.175563   4.855121   4.321603   4.281399
    29  H   10.455728  10.008268   8.543895   7.762941   7.834764
    30  H    9.657299   8.864811   7.373650   6.365481   6.904844
    31  O    7.893778   6.691090   5.335752   4.263961   5.231758
    32  H    8.458286   7.179483   5.909638   4.754050   5.981919
    33  H    8.083658   6.867271   5.531140   4.641847   5.267100
    34  C    6.993143   6.529172   6.259488   5.405469   7.306802
    35  H    7.981851   7.628269   7.304614   6.428091   8.261792
    36  H    6.064122   5.790896   5.555139   4.861372   6.546308
    37  H    7.126932   6.665317   6.633809   5.905142   7.808568
    38  C    7.082611   6.314573   5.808825   4.718132   6.814162
    39  H    6.363529   5.420496   4.976182   3.912190   6.080775
    40  H    8.156615   7.310178   6.826536   5.692416   7.846411
    41  C    7.268222   6.550088   5.696018   4.473014   6.398200
    42  H    8.120923   7.536754   6.700529   5.525062   7.337743
    43  H    6.357585   5.757715   4.853624   3.720562   5.474088
    44  C    7.877312   6.938297   5.902516   4.542737   6.473335
    45  O    7.451436   6.429209   5.227278   3.853010   5.615676
    46  N    9.132548   8.130560   7.138637   5.766352   7.734027
    47  H    9.703473   8.609832   7.551665   6.166154   8.061816
    48  H    9.626334   8.686428   7.800021   6.458439   8.484124
    49  Zn   6.646107   5.693986   4.261613   3.090049   4.196113
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351035   0.000000
     8  C    5.774902   6.125684   0.000000
     9  C    6.010036   6.220330   1.542688   0.000000
    10  C    5.020208   5.047935   2.539692   1.506057   0.000000
    11  C    3.793343   3.700618   3.057410   2.642121   1.385178
    12  N    5.586274   5.459230   3.874022   2.562378   1.404723
    13  C    4.944089   4.598828   4.776751   3.702127   2.263100
    14  N    3.755553   3.343323   4.435246   3.770103   2.285290
    15  H    4.477781   4.667846   7.686590   8.635204   8.114666
    16  H    5.431432   5.703043   9.285568  10.207108   9.635616
    17  H    4.250013   4.876437   7.967613   8.889987   8.393389
    18  H    4.371225   4.117713   9.041099   9.641367   8.752260
    19  H    4.090564   4.303243   9.231038   9.817704   8.957735
    20  H    3.241860   2.187682   7.724597   7.947053   6.800930
    21  H    2.116955   3.190286   6.752470   7.341923   6.653568
    22  H    1.079615   2.173586   5.262289   5.393032   4.460168
    23  H    5.062064   5.617266   1.097963   2.196115   2.824347
    24  H    5.697109   5.873739   1.097412   2.196042   2.826410
    25  H    6.759191   7.176319   1.094998   2.172923   3.476397
    26  H    6.919620   6.987126   2.171288   1.100539   2.139454
    27  H    6.417420   6.779371   2.172523   1.100189   2.138504
    28  H    3.295507   3.297616   2.924656   3.069953   2.218133
    29  H    6.542706   6.447823   4.334167   2.847418   2.154386
    30  H    5.551247   5.097420   5.830538   4.676644   3.297623
    31  O    4.133500   3.351333   7.655310   7.042442   5.557825
    32  H    4.965836   4.045078   8.436342   7.781009   6.278966
    33  H    4.201735   3.689980   7.960626   7.333030   5.889566
    34  C    7.216229   6.120506   9.108359   9.421072   8.547964
    35  H    8.083752   7.000797   9.262286   9.551671   8.777072
    36  H    6.550123   5.597218   8.307502   8.777233   8.006487
    37  H    7.874550   6.804531  10.129838  10.498613   9.620010
    38  C    6.542559   5.302181   8.928274   9.025490   7.959960
    39  H    5.917437   4.678526   9.103512   9.220044   8.078609
    40  H    7.525002   6.234773   9.879726   9.864368   8.754715
    41  C    5.832690   4.602627   7.520249   7.472910   6.390302
    42  H    6.732824   5.567922   7.578786   7.506570   6.550191
    43  H    4.947150   3.819870   6.627983   6.729080   5.708312
    44  C    5.699963   4.400618   7.750093   7.431649   6.158081
    45  O    4.707222   3.435374   7.228524   6.837859   5.455491
    46  N    6.932429   5.626248   8.807795   8.345893   7.062250
    47  H    7.175805   5.897797   9.179840   8.574275   7.222585
    48  H    7.756141   6.443010   9.382430   8.973951   7.770822
    49  Zn   3.038626   2.031985   6.032353   5.665168   4.243234
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208075   0.000000
    13  C    2.214099   1.363848   0.000000
    14  N    1.411033   2.214320   1.348908   0.000000
    15  H    6.909622   9.101304   8.676539   7.339165   0.000000
    16  H    8.404286  10.551799  10.035494   8.706384   1.771990
    17  H    7.247193   9.349349   8.945764   7.664080   1.794274
    18  H    7.395501   9.415487   8.640852   7.330235   2.573059
    19  H    7.658288   9.601754   8.858154   7.602364   3.120077
    20  H    5.420744   7.202550   6.251547   5.011974   4.188657
    21  H    5.538447   7.417360   6.948134   5.778176   3.521675
    22  H    3.415788   5.004627   4.504017   3.476854   5.298068
    23  H    3.033691   4.163566   4.899073   4.396157   7.053714
    24  H    3.020435   4.177743   4.907142   4.391039   7.162975
    25  H    4.138999   4.711072   5.739256   5.499538   8.385209
    26  H    3.323167   2.863843   4.078717   4.318582   9.367544
    27  H    3.337906   2.844216   4.070869   4.326387   9.288966
    28  H    1.077471   3.264091   3.238364   2.185591   5.915409
    29  H    3.190406   1.014924   2.118842   3.188477  10.090713
    30  H    3.264293   2.163462   1.078662   2.169309   9.427756
    31  O    4.636969   5.078961   3.757475   3.346592   7.954287
    32  H    5.385298   5.707832   4.349164   4.045686   8.511367
    33  H    5.043581   5.383361   4.134711   3.824466   8.254667
    34  C    7.441047   9.004557   8.295438   7.274168   6.312152
    35  H    7.802424   9.224942   8.621344   7.705392   7.211619
    36  H    6.878692   8.627199   8.021491   6.904024   5.289790
    37  H    8.469129  10.084758   9.332171   8.278732   6.511351
    38  C    6.816031   8.218566   7.340233   6.382358   6.561974
    39  H    6.830096   8.331055   7.354180   6.315069   6.002121
    40  H    7.672556   8.871739   7.937275   7.109563   7.679867
    41  C    5.340778   6.598449   5.782647   4.906818   6.694203
    42  H    5.676735   6.755768   6.092303   5.363682   7.444849
    43  H    4.573107   6.113345   5.391611   4.346316   5.741256
    44  C    5.153053   6.062956   5.038063   4.346368   7.465319
    45  O    4.384900   5.295226   4.141433   3.394136   7.160514
    46  N    6.202062   6.764045   5.714571   5.279802   8.740587
    47  H    6.434473   6.737609   5.605787   5.348895   9.392650
    48  H    6.948378   7.523493   6.559435   6.132132   9.169429
    49  Zn   3.053632   4.208086   3.068317   2.031081   6.475591
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.766585   0.000000
    18  H    2.504628   3.126709   0.000000
    19  H    2.520498   2.557396   1.770386   0.000000
    20  H    5.011966   4.903836   2.803088   3.748712   0.000000
    21  H    4.027183   2.543934   3.870105   2.976657   4.227334
    22  H    6.267894   4.902733   5.413815   4.982203   4.256272
    23  H    8.562972   7.139772   8.438768   8.462736   7.324577
    24  H    8.841969   7.676967   8.548694   8.933152   7.226133
    25  H    9.974728   8.637665   9.922803  10.088289   8.745446
    26  H   10.999417   9.764792  10.375787  10.682240   8.571277
    27  H   10.783039   9.357457  10.290418  10.301043   8.657046
    28  H    7.460036   6.316015   6.618887   6.926430   4.908630
    29  H   11.544017  10.308917  10.426465  10.584101   8.194065
    30  H   10.708799   9.677352   9.141874   9.347277   6.626633
    31  O    8.814383   8.078297   6.836400   6.936960   4.376693
    32  H    9.326739   8.736919   7.192447   7.416810   4.657191
    33  H    8.997947   8.167667   7.118549   6.977209   4.898358
    34  C    7.405103   7.903565   5.788045   7.458662   4.568569
    35  H    8.404821   8.854410   6.932780   8.593923   5.648385
    36  H    6.507352   6.937433   5.148866   6.796450   4.189981
    37  H    7.377526   8.121109   5.791967   7.530845   5.005698
    38  C    7.611850   7.938334   5.620576   7.143532   3.786820
    39  H    6.867946   7.237195   4.683596   6.154742   2.881438
    40  H    8.638501   9.035254   6.557814   8.069173   4.709930
    41  C    7.993947   7.947744   6.111379   7.418609   3.796776
    42  H    8.836300   8.787192   7.102835   8.453710   4.904923
    43  H    7.144966   6.973315   5.442367   6.682435   3.229702
    44  C    8.665193   8.474670   6.580945   7.661168   3.916372
    45  O    8.316889   7.926977   6.239423   7.058510   3.444162
    46  N    9.877902   9.763069   7.700611   8.800310   5.069715
    47  H   10.472400  10.284255   8.230158   9.191195   5.530981
    48  H   10.313388  10.322455   8.166959   9.400807   5.682857
    49  Zn   7.633746   6.869713   5.848715   6.232035   3.282290
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.552497   0.000000
    23  H    5.848509   4.487563   0.000000
    24  H    6.701596   5.380946   1.785838   0.000000
    25  H    7.563362   6.220123   1.770193   1.768295   0.000000
    26  H    8.318914   6.372958   3.093586   2.532968   2.489360
    27  H    7.661029   5.652527   2.536101   3.094027   2.490214
    28  H    4.829754   3.084023   2.720325   2.678681   4.006984
    29  H    8.341046   5.900731   4.727831   4.750165   5.004365
    30  H    7.606091   5.148930   5.956345   5.967876   6.766413
    31  O    6.067513   4.235340   7.388770   7.598554   8.731667
    32  H    6.855568   5.163321   8.236876   8.317217   9.515001
    33  H    5.997032   4.166721   7.599556   8.019509   9.014751
    34  C    8.160292   8.072857   9.192556   8.184009   9.948737
    35  H    9.105864   8.864532   9.481626   8.281064  10.034224
    36  H    7.333636   7.402098   8.334974   7.370285   9.114622
    37  H    8.624648   8.801314  10.156781   9.206903  10.962604
    38  C    7.758004   7.374821   8.979227   8.114159   9.866644
    39  H    7.025551   6.828154   9.012421   8.371294  10.086970
    40  H    8.808877   8.334920   9.985705   9.073406  10.819658
    41  C    7.361047   6.486546   7.667605   6.745989   8.473231
    42  H    8.270422   7.304811   7.881544   6.735459   8.456015
    43  H    6.401871   5.605249   6.699391   5.847906   7.585374
    44  C    7.475335   6.249203   7.870437   7.141170   8.765951
    45  O    6.611013   5.176609   7.229005   6.768130   8.292609
    46  N    8.742477   7.439157   9.008909   8.214575   9.801248
    47  H    9.065552   7.602992   9.364623   8.685623  10.188643
    48  H    9.490380   8.305002   9.647607   8.710140  10.334858
    49  Zn   5.113039   3.295337   5.819993   5.796858   7.127042
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762633   0.000000
    28  H    3.800455   3.832720   0.000000
    29  H    2.913001   2.876363   4.221606   0.000000
    30  H    4.961805   4.949555   4.250934   2.558420   0.000000
    31  O    7.620029   7.416442   5.032226   5.798853   3.459529
    32  H    8.273018   8.196053   5.794114   6.371675   3.893756
    33  H    7.990663   7.577494   5.450896   6.046583   3.806756
    34  C    9.567249  10.435281   6.942614   9.874582   8.680671
    35  H    9.560942  10.607563   7.358073  10.029381   9.011878
    36  H    8.986842   9.786720   6.246189   9.533515   8.538485
    37  H   10.679351  11.501195   7.927170  10.970898   9.690282
    38  C    9.218262   9.981711   6.477191   9.081583   7.585748
    39  H    9.545831  10.109004   6.453901   9.240217   7.574449
    40  H    9.987900  10.816000   7.442314   9.676302   8.049885
    41  C    7.611918   8.432212   5.140173   7.432140   6.071527
    42  H    7.481342   8.517614   5.531543   7.505918   6.394803
    43  H    6.967370   7.690062   4.211259   7.015179   5.855054
    44  C    7.602396   8.285457   5.213726   6.845509   5.092416
    45  O    7.153028   7.588003   4.528407   6.121482   4.175152
    46  N    8.405608   9.176327   6.395890   7.423755   5.553874
    47  H    8.645960   9.321752   6.761166   7.325490   5.257948
    48  H    8.949756   9.855635   7.089441   8.153993   6.429610
    49  Zn   6.234978   6.259369   3.217754   5.133676   3.348277
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977277   0.000000
    33  H    0.976610   1.615304   0.000000
    34  C    7.575587   7.501784   8.434591   0.000000
    35  H    8.306470   8.212225   9.208932   1.218244   0.000000
    36  H    7.534581   7.614874   8.342805   1.199786   1.923545
    37  H    8.306179   8.185300   9.128568   1.154429   1.885602
    38  C    6.239398   6.067153   7.119064   1.551824   2.364581
    39  H    5.715394   5.556867   6.515030   2.348199   3.412562
    40  H    6.680227   6.342784   7.579260   2.197108   2.657379
    41  C    5.331097   5.270050   6.262510   2.672248   3.057983
    42  H    6.185321   6.106638   7.136729   2.842443   2.735184
    43  H    5.177661   5.321729   6.043986   2.931515   3.443801
    44  C    4.171240   3.958505   5.138772   4.001892   4.429602
    45  O    2.920492   2.849805   3.881996   4.915054   5.491303
    46  N    4.755139   4.294389   5.713933   4.591732   4.835529
    47  H    4.408813   3.804825   5.323750   5.565922   5.841978
    48  H    5.766963   5.289529   6.724333   4.314132   4.366178
    49  Zn   2.069406   2.681932   2.785255   6.155163   6.827993
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.890305   0.000000
    38  C    2.271295   2.247290   0.000000
    39  H    2.759202   2.694858   1.212540   0.000000
    40  H    3.224208   2.579225   1.177934   1.918272   0.000000
    41  C    2.913179   3.703309   1.705600   2.363926   2.392115
    42  H    3.170139   3.937931   2.323424   3.298250   2.724843
    43  H    2.691232   3.975389   2.312189   2.661771   3.289542
    44  C    4.334554   4.895765   2.665766   2.906826   2.959014
    45  O    5.028194   5.776797   3.589782   3.461494   4.043638
    46  N    5.193403   5.379107   3.228860   3.602352   3.003860
    47  H    6.157144   6.305045   4.146175   4.350655   3.862568
    48  H    5.087153   5.044728   3.115803   3.740498   2.607932
    49  Zn   5.909739   7.013730   5.053636   4.706198   5.760692
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.155049   0.000000
    43  H    1.132506   1.875107   0.000000
    44  C    1.511484   2.209898   2.166284   0.000000
    45  O    2.463314   3.287382   2.588602   1.293496   0.000000
    46  N    2.453261   2.731558   3.376329   1.345291   2.274995
    47  H    3.392926   3.704743   4.211417   2.058090   2.505805
    48  H    2.628689   2.589263   3.709314   2.063973   3.201804
    49  Zn   3.913308   4.735335   3.453259   3.188059   1.983353
                   46         47         48         49
    46  N    0.000000
    47  H    1.015720   0.000000
    48  H    1.015915   1.742098   0.000000
    49  Zn   4.234372   4.322663   5.163372   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.622654   -4.377673    0.992935
      2          6           0        3.708337   -3.385733   -0.213027
      3          6           0        2.413046   -2.680634   -0.507617
      4          6           0        2.076375   -1.338257   -0.592724
      5          7           0        1.215127   -3.366901   -0.765443
      6          6           0        0.215233   -2.470511   -0.992550
      7          7           0        0.704068   -1.214678   -0.896528
      8          6           0       -4.089261   -2.022661    2.831093
      9          6           0       -4.837021   -1.024157    1.923496
     10          6           0       -3.940010   -0.382062    0.898170
     11          6           0       -2.583208   -0.503176    0.646894
     12          7           0       -4.397478    0.539018   -0.058691
     13          6           0       -3.355153    0.946009   -0.838434
     14          7           0       -2.225552    0.328794   -0.435197
     15          1           0        3.317172   -3.865966    1.919700
     16          1           0        4.606973   -4.822767    1.170771
     17          1           0        2.924123   -5.211444    0.799602
     18          1           0        4.472454   -2.619072   -0.011934
     19          1           0        4.033977   -3.931541   -1.116213
     20          1           0        2.720606   -0.479906   -0.472694
     21          1           0        1.110424   -4.376716   -0.776889
     22          1           0       -0.804296   -2.746821   -1.215669
     23          1           0       -3.654628   -2.845945    2.249011
     24          1           0       -3.290288   -1.528699    3.398506
     25          1           0       -4.785920   -2.459096    3.554427
     26          1           0       -5.298272   -0.241915    2.545212
     27          1           0       -5.661928   -1.541664    1.411510
     28          1           0       -1.861512   -1.106474    1.172375
     29          1           0       -5.358151    0.852276   -0.153813
     30          1           0       -3.442055    1.653992   -1.647581
     31          8           0       -0.402464    0.993397   -3.161794
     32          1           0       -0.001267    1.832605   -3.461528
     33          1           0       -0.644260    0.422269   -3.916191
     34          6           0        3.906812    2.338161    2.921895
     35          1           0        3.573448    3.084672    3.825061
     36          1           0        3.535702    1.247421    3.256636
     37          1           0        5.060731    2.322060    2.952188
     38          6           0        3.381475    2.682440    1.502864
     39          1           0        3.782461    1.972055    0.605747
     40          1           0        3.756967    3.773296    1.265025
     41          6           0        1.677716    2.609000    1.473212
     42          1           0        1.294650    3.287363    2.325985
     43          1           0        1.381845    1.533430    1.668608
     44          6           0        1.120984    3.042592    0.136561
     45          8           0        0.585260    2.212942   -0.698790
     46          7           0        1.192196    4.345665   -0.190144
     47          1           0        0.819981    4.679298   -1.074357
     48          1           0        1.624339    5.022265    0.432390
     49         30           0       -0.333401    0.514034   -1.149859
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2007223      0.1591701      0.1204728
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1911.2738030335 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12354 LenP2D=   47280.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000214    0.000752    0.000762 Ang=  -0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.05468917     A.U. after   10 cycles
            NFock= 10  Conv=0.58D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12354 LenP2D=   47280.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001437110    0.000997228    0.002308661
      3        6           0.000634814    0.000522112    0.000905410
      4        6          -0.000197507    0.000506917   -0.000646210
      5        7          -0.000334066   -0.000301526   -0.000023521
      6        6           0.000799824   -0.000280791   -0.000409264
      7        7          -0.000054111   -0.000138159    0.000413103
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000140615   -0.000301282   -0.000406092
     10        6           0.000279616   -0.000034144    0.000001161
     11        6          -0.000004853   -0.000390701    0.000244867
     12        7          -0.000020296   -0.000086764    0.000008314
     13        6           0.000163382   -0.000023533    0.000264427
     14        7          -0.000697937    0.000265496   -0.000577381
     15        1          -0.000699775    0.002068532   -0.003395232
     16        1          -0.000327336    0.000075158   -0.000459151
     17        1          -0.001272106   -0.004228314    0.000315772
     18        1           0.001080826    0.003756383   -0.000125918
     19        1           0.000404614   -0.001920877    0.002991517
     20        1           0.000685025    0.001376497    0.000214764
     21        1          -0.000303087   -0.000801350    0.000054059
     22        1          -0.000397948   -0.000701405    0.000153507
     23        1           0.000370303   -0.000365151    0.000375489
     24        1           0.000094707    0.000297377   -0.000035958
     25        1          -0.000393929   -0.000018884   -0.000242830
     26        1          -0.000382220    0.000313482   -0.000448485
     27        1          -0.000160267   -0.000302196    0.000112138
     28        1          -0.000017223   -0.000025363   -0.000160545
     29        1          -0.000016570   -0.000033176   -0.000049567
     30        1           0.000072138    0.000180350    0.000184118
     31        8          -0.000553188   -0.000401717    0.000153585
     32        1           0.000189031    0.000131398   -0.000121152
     33        1           0.000189623   -0.000082916    0.000164389
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.021787106    0.034967086   -0.039881631
     36        1          -0.009284060   -0.043667171   -0.018868760
     37        1           0.031206538    0.006851738   -0.005214355
     38        6           0.008908370   -0.007528361   -0.032256854
     39        1           0.025055995   -0.032270980    0.036523419
     40        1           0.011119450    0.038813137    0.007501310
     41        6          -0.025240459   -0.009736611    0.023602523
     42        1          -0.016586083    0.021415245   -0.019069721
     43        1          -0.001716768   -0.023141076   -0.005189949
     44        6           0.001964272   -0.001006408    0.003260635
     45        8          -0.000742713    0.000380370    0.000323832
     46        7          -0.000612126   -0.001000881   -0.000085140
     47        1          -0.000760430   -0.000253583    0.000542836
     48        1           0.000530538    0.001439783   -0.000970405
     49       30           0.000260163   -0.000041267    0.000578462
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.043667171 RMS     0.010304445

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.056741963 RMS     0.008267174
 Search for a local minimum.
 Step number  54 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   54   46
 ITU=  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01335094 RMS(Int)=  0.00002071
 Iteration  2 RMS(Cart)=  0.00003891 RMS(Int)=  0.00000220
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000220
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604  -0.00181   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00133   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00239   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00013   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00078   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00035   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00209   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.01527   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.04948   0.00000   0.00000   0.00000   4.72041
    R1        2.95525  -0.00685   0.00000  -0.00606  -0.00606   2.94919
    R2        2.08218  -0.00385   0.00000  -0.00339  -0.00339   2.07879
    R3        2.06890   0.00018   0.00000   0.00016   0.00016   2.06906
    R4        2.08770  -0.00435   0.00000  -0.00383  -0.00383   2.08386
    R5        2.84197  -0.00001   0.00000  -0.00003  -0.00003   2.84193
    R6        2.08049  -0.00375   0.00000  -0.00330  -0.00330   2.07718
    R7        2.08701  -0.00330   0.00000  -0.00291  -0.00291   2.08410
    R8        2.62023  -0.00098   0.00000  -0.00093  -0.00093   2.61930
    R9        2.65400  -0.00080   0.00000  -0.00068  -0.00068   2.65332
   R10        2.66632  -0.00073   0.00000  -0.00068  -0.00068   2.66564
   R11        2.04074  -0.00153   0.00000  -0.00135  -0.00135   2.03938
   R12        2.57369   0.00043   0.00000   0.00040   0.00040   2.57410
   R13        1.91863  -0.00075   0.00000  -0.00066  -0.00066   1.91796
   R14        2.55309  -0.00104   0.00000  -0.00092  -0.00092   2.55217
   R15        2.04018  -0.00071   0.00000  -0.00062  -0.00062   2.03956
   R16        3.83990  -0.00056   0.00000  -0.00054  -0.00054   3.83936
   R17        2.91526   0.00052   0.00000   0.00047   0.00047   2.91573
   R18        2.07485  -0.00061   0.00000  -0.00054  -0.00054   2.07431
   R19        2.07381  -0.00027   0.00000  -0.00024  -0.00024   2.07357
   R20        2.06925  -0.00042   0.00000  -0.00037  -0.00037   2.06888
   R21        2.84604  -0.00017   0.00000  -0.00017  -0.00017   2.84587
   R22        2.07972  -0.00062   0.00000  -0.00055  -0.00055   2.07917
   R23        2.07906  -0.00035   0.00000  -0.00031  -0.00031   2.07875
   R24        2.61761   0.00036   0.00000   0.00025   0.00025   2.61786
   R25        2.65454  -0.00023   0.00000  -0.00019  -0.00019   2.65436
   R26        2.66647   0.00017   0.00000   0.00011   0.00011   2.66658
   R27        2.03613  -0.00010   0.00000  -0.00009  -0.00009   2.03604
   R28        2.57730  -0.00049   0.00000  -0.00039  -0.00039   2.57690
   R29        1.91793   0.00000   0.00000   0.00000   0.00000   1.91793
   R30        2.54907  -0.00005   0.00000  -0.00004  -0.00004   2.54903
   R31        2.03837  -0.00024   0.00000  -0.00021  -0.00021   2.03816
   R32        3.83819  -0.00046   0.00000  -0.00044  -0.00044   3.83774
   R33        1.84679  -0.00011   0.00000  -0.00010  -0.00010   1.84669
   R34        1.84553  -0.00016   0.00000  -0.00014  -0.00014   1.84538
   R35        3.91061  -0.00017   0.00000  -0.00015  -0.00015   3.91046
   R36        2.30215  -0.05674   0.00000  -0.05000  -0.05000   2.25215
   R37        2.26727  -0.04843   0.00000  -0.04268  -0.04268   2.22459
   R38        2.18155  -0.03232   0.00000  -0.02848  -0.02848   2.15307
   R39        2.93252  -0.01352   0.00000  -0.01192  -0.01192   2.92060
   R40        2.29137  -0.05451   0.00000  -0.04804  -0.04804   2.24333
   R41        2.22597  -0.04029   0.00000  -0.03551  -0.03551   2.19047
   R42        3.22312  -0.04493   0.00000  -0.03962  -0.03962   3.18350
   R43        2.18273  -0.03311   0.00000  -0.02918  -0.02918   2.15355
   R44        2.14013  -0.02363   0.00000  -0.02082  -0.02082   2.11931
   R45        2.85629  -0.00302   0.00000  -0.00266  -0.00266   2.85363
   R46        2.44435  -0.00062   0.00000  -0.00061  -0.00061   2.44374
   R47        2.54223  -0.00004   0.00000  -0.00003  -0.00003   2.54220
   R48        3.74799  -0.00051   0.00000  -0.00052  -0.00052   3.74748
   R49        1.91943  -0.00073   0.00000  -0.00064  -0.00064   1.91879
   R50        1.91980  -0.00181   0.00000  -0.00159  -0.00159   1.91821
    A1        1.94898  -0.00074   0.00000  -0.00065  -0.00065   1.94833
    A2        1.91120  -0.00022   0.00000  -0.00019  -0.00019   1.91101
    A3        1.95886  -0.00026   0.00000  -0.00023  -0.00023   1.95863
    A4        1.87700   0.00091   0.00000   0.00080   0.00080   1.87780
    A5        1.89905  -0.00005   0.00000  -0.00005  -0.00005   1.89900
    A6        1.86510   0.00048   0.00000   0.00042   0.00042   1.86552
    A7        1.98368  -0.00123   0.00000  -0.00113  -0.00113   1.98255
    A8        1.91652  -0.00023   0.00000  -0.00021  -0.00021   1.91630
    A9        1.91063  -0.00023   0.00000  -0.00017  -0.00017   1.91046
   A10        1.88291   0.00098   0.00000   0.00088   0.00088   1.88379
   A11        1.90231   0.00125   0.00000   0.00111   0.00111   1.90342
   A12        1.86385  -0.00047   0.00000  -0.00042  -0.00042   1.86343
   A13        2.31184  -0.00026   0.00000  -0.00030  -0.00030   2.31154
   A14        2.14301   0.00073   0.00000   0.00071   0.00071   2.14373
   A15        1.82833  -0.00047   0.00000  -0.00041  -0.00041   1.82792
   A16        1.91152   0.00069   0.00000   0.00062   0.00062   1.91214
   A17        2.23678  -0.00039   0.00000  -0.00035  -0.00035   2.23643
   A18        2.13475  -0.00030   0.00000  -0.00027  -0.00027   2.13448
   A19        1.91263   0.00020   0.00000   0.00017   0.00017   1.91279
   A20        2.18467  -0.00049   0.00000  -0.00043  -0.00043   2.18424
   A21        2.18588   0.00029   0.00000   0.00026   0.00026   2.18614
   A22        1.91166  -0.00027   0.00000  -0.00027  -0.00027   1.91139
   A23        2.16436   0.00055   0.00000   0.00050   0.00050   2.16486
   A24        2.20716  -0.00028   0.00000  -0.00023  -0.00023   2.20692
   A25        1.86064  -0.00015   0.00000  -0.00011  -0.00011   1.86053
   A26        2.21173   0.00057   0.00000   0.00034   0.00034   2.21207
   A27        2.21081  -0.00042   0.00000  -0.00023  -0.00023   2.21058
   A28        1.94476   0.00014   0.00000   0.00012   0.00012   1.94488
   A29        1.94523   0.00018   0.00000   0.00016   0.00016   1.94539
   A30        1.91583   0.00016   0.00000   0.00014   0.00015   1.91597
   A31        1.90013  -0.00015   0.00000  -0.00013  -0.00013   1.90000
   A32        1.87884  -0.00022   0.00000  -0.00020  -0.00020   1.87864
   A33        1.87659  -0.00014   0.00000  -0.00012  -0.00012   1.87647
   A34        1.96902   0.00129   0.00000   0.00107   0.00107   1.97009
   A35        1.90800  -0.00001   0.00000   0.00000   0.00000   1.90800
   A36        1.91003  -0.00049   0.00000  -0.00041  -0.00041   1.90962
   A37        1.90836  -0.00058   0.00000  -0.00049  -0.00049   1.90786
   A38        1.90742  -0.00040   0.00000  -0.00033  -0.00033   1.90708
   A39        1.85770   0.00013   0.00000   0.00011   0.00011   1.85781
   A40        2.30450   0.00089   0.00000   0.00069   0.00069   2.30519
   A41        2.15236  -0.00089   0.00000  -0.00069  -0.00069   2.15167
   A42        1.82633   0.00000   0.00000   0.00000   0.00000   1.82633
   A43        1.91329  -0.00015   0.00000  -0.00011  -0.00011   1.91319
   A44        2.23518   0.00020   0.00000   0.00016   0.00016   2.23534
   A45        2.13456  -0.00004   0.00000  -0.00005  -0.00005   2.13451
   A46        1.91370   0.00004   0.00000   0.00003   0.00003   1.91373
   A47        2.18277   0.00004   0.00000   0.00004   0.00004   2.18280
   A48        2.18672  -0.00008   0.00000  -0.00007  -0.00007   2.18665
   A49        1.90980   0.00028   0.00000   0.00022   0.00022   1.91002
   A50        2.16901  -0.00024   0.00000  -0.00020  -0.00020   2.16880
   A51        2.20438  -0.00004   0.00000  -0.00002  -0.00002   2.20436
   A52        1.86166  -0.00018   0.00000  -0.00015  -0.00015   1.86151
   A53        2.16487   0.00066   0.00000   0.00043   0.00043   2.16530
   A54        2.25651  -0.00048   0.00000  -0.00028  -0.00028   2.25622
   A55        1.94648  -0.00005   0.00000  -0.00005  -0.00005   1.94643
   A56        2.07533   0.00029   0.00000   0.00025   0.00025   2.07559
   A57        2.24440  -0.00021   0.00000  -0.00018  -0.00018   2.24422
   A58        1.83962   0.00375   0.00000   0.00330   0.00332   1.84294
   A59        1.83653   0.00638   0.00000   0.00562   0.00561   1.84214
   A60        2.03683  -0.01337   0.00000  -0.01178  -0.01178   2.02504
   A61        1.86416  -0.00107   0.00000  -0.00094  -0.00094   1.86322
   A62        1.93062   0.00548   0.00000   0.00483   0.00484   1.93545
   A63        1.94493  -0.00025   0.00000  -0.00022  -0.00023   1.94470
   A64        2.02042  -0.00755   0.00000  -0.00666  -0.00666   2.01376
   A65        1.85686   0.00695   0.00000   0.00617   0.00617   1.86303
   A66        1.92251   0.00307   0.00000   0.00265   0.00265   1.92516
   A67        1.86267   0.00037   0.00000   0.00031   0.00032   1.86300
   A68        1.86738   0.00319   0.00000   0.00283   0.00283   1.87021
   A69        1.93349  -0.00657   0.00000  -0.00578  -0.00579   1.92770
   A70        1.86833   0.00070   0.00000   0.00062   0.00062   1.86895
   A71        1.87430   0.00029   0.00000   0.00020   0.00020   1.87450
   A72        1.95084  -0.00150   0.00000  -0.00124  -0.00124   1.94960
   A73        1.92170  -0.00129   0.00000  -0.00112  -0.00112   1.92058
   A74        1.94150  -0.00003   0.00000  -0.00003  -0.00003   1.94147
   A75        1.90582   0.00178   0.00000   0.00152   0.00152   1.90735
   A76        2.14084   0.00099   0.00000   0.00055   0.00055   2.14139
   A77        2.06363  -0.00044   0.00000  -0.00024  -0.00024   2.06339
   A78        2.07872  -0.00055   0.00000  -0.00031  -0.00031   2.07841
   A79        2.10618   0.00038   0.00000   0.00034   0.00034   2.10652
   A80        2.11625  -0.00009   0.00000  -0.00008  -0.00008   2.11616
   A81        2.06073  -0.00029   0.00000  -0.00026  -0.00026   2.06047
   A82        1.93284  -0.00076   0.00000  -0.00062  -0.00062   1.93222
   A83        1.91274   0.00055   0.00000   0.00053   0.00053   1.91327
   A84        2.05318   0.00020   0.00000   0.00003   0.00003   2.05321
   A85        1.90935  -0.00012   0.00000  -0.00012  -0.00012   1.90924
   A86        2.01485   0.00104   0.00000   0.00092   0.00092   2.01577
   A87        1.60895  -0.00092   0.00000  -0.00073  -0.00073   1.60822
   A88        2.78074   0.00181   0.00000   0.00138   0.00138   2.78212
   A89        3.51970  -0.00189   0.00000  -0.00122  -0.00122   3.51848
    D1       -1.02769   0.00056   0.00000   0.00050   0.00050  -1.02718
    D2        1.08308   0.00082   0.00000   0.00071   0.00071   1.08379
    D3        3.12402  -0.00003   0.00000  -0.00003  -0.00003   3.12400
    D4       -3.10466   0.00004   0.00000   0.00004   0.00004  -3.10462
    D5       -0.99390   0.00029   0.00000   0.00025   0.00025  -0.99365
    D6        1.04705  -0.00055   0.00000  -0.00049  -0.00049   1.04656
    D7        1.11021  -0.00025   0.00000  -0.00021  -0.00021   1.10999
    D8       -3.06222   0.00000   0.00000   0.00000   0.00000  -3.06222
    D9       -1.02127  -0.00084   0.00000  -0.00074  -0.00074  -1.02201
   D10        2.16306  -0.00009   0.00000  -0.00012  -0.00012   2.16293
   D11       -0.97460  -0.00004   0.00000  -0.00007  -0.00007  -0.97467
   D12        0.03356   0.00030   0.00000   0.00025   0.00025   0.03381
   D13       -3.10410   0.00035   0.00000   0.00031   0.00031  -3.10379
   D14       -1.98405  -0.00032   0.00000  -0.00030  -0.00030  -1.98435
   D15        1.16148  -0.00027   0.00000  -0.00025  -0.00025   1.16123
   D16       -3.13887   0.00019   0.00000   0.00020   0.00020  -3.13867
   D17        0.02021  -0.00008   0.00000  -0.00007  -0.00007   0.02014
   D18       -0.00070   0.00015   0.00000   0.00015   0.00015  -0.00055
   D19       -3.12480  -0.00012   0.00000  -0.00012  -0.00012  -3.12492
   D20        3.13844  -0.00013   0.00000  -0.00013  -0.00013   3.13831
   D21        0.00084  -0.00002   0.00000  -0.00003  -0.00003   0.00081
   D22       -0.00015  -0.00009   0.00000  -0.00009  -0.00009  -0.00024
   D23       -3.13775   0.00001   0.00000   0.00001   0.00001  -3.13774
   D24        0.00130  -0.00015   0.00000  -0.00016  -0.00016   0.00114
   D25       -3.13531  -0.00016   0.00000  -0.00019  -0.00019  -3.13551
   D26        3.12662   0.00010   0.00000   0.00009   0.00009   3.12671
   D27       -0.00999   0.00009   0.00000   0.00006   0.00006  -0.00993
   D28        0.00099   0.00000   0.00000  -0.00001  -0.00001   0.00098
   D29        3.14029   0.00011   0.00000   0.00012   0.00012   3.14041
   D30        3.13858  -0.00011   0.00000  -0.00011  -0.00011   3.13847
   D31       -0.00530   0.00001   0.00000   0.00001   0.00001  -0.00529
   D32       -0.00138   0.00009   0.00000   0.00010   0.00010  -0.00128
   D33        3.13523   0.00010   0.00000   0.00014   0.00014   3.13537
   D34       -3.14062  -0.00003   0.00000  -0.00003  -0.00003  -3.14064
   D35       -0.00400  -0.00002   0.00000   0.00001   0.00001  -0.00400
   D36       -2.52269  -0.00047   0.00000  -0.00036  -0.00036  -2.52306
   D37        1.65244  -0.00020   0.00000  -0.00016  -0.00016   1.65228
   D38       -0.15258   0.00049   0.00000   0.00040   0.00040  -0.15218
   D39        0.62485  -0.00048   0.00000  -0.00040  -0.00040   0.62445
   D40       -1.48320  -0.00021   0.00000  -0.00020  -0.00020  -1.48340
   D41        2.99497   0.00048   0.00000   0.00036   0.00036   2.99533
   D42       -1.06107   0.00000   0.00000   0.00000   0.00000  -1.06107
   D43        3.09479  -0.00012   0.00000  -0.00010  -0.00009   3.09470
   D44        1.06650   0.00001   0.00000   0.00001   0.00001   1.06650
   D45        1.06539   0.00004   0.00000   0.00003   0.00003   1.06542
   D46       -1.06194  -0.00008   0.00000  -0.00007  -0.00007  -1.06200
   D47       -3.09023   0.00004   0.00000   0.00004   0.00004  -3.09020
   D48       -3.14068   0.00009   0.00000   0.00007   0.00007  -3.14061
   D49        1.01518  -0.00003   0.00000  -0.00002  -0.00002   1.01516
   D50       -1.01311   0.00009   0.00000   0.00008   0.00008  -1.01304
   D51       -0.02779  -0.00026   0.00000  -0.00022  -0.00022  -0.02801
   D52        3.11687  -0.00040   0.00000  -0.00034  -0.00034   3.11653
   D53        2.09933   0.00018   0.00000   0.00015   0.00015   2.09948
   D54       -1.03920   0.00004   0.00000   0.00003   0.00003  -1.03916
   D55       -2.15683  -0.00021   0.00000  -0.00018  -0.00018  -2.15701
   D56        0.98783  -0.00036   0.00000  -0.00030  -0.00030   0.98753
   D57       -3.13590  -0.00051   0.00000  -0.00043  -0.00043  -3.13633
   D58       -0.01343  -0.00005   0.00000  -0.00004  -0.00004  -0.01346
   D59        0.00305  -0.00039   0.00000  -0.00033  -0.00033   0.00272
   D60        3.12552   0.00008   0.00000   0.00006   0.00007   3.12558
   D61        3.13678   0.00044   0.00000   0.00037   0.00037   3.13715
   D62       -0.00528   0.00015   0.00000   0.00012   0.00012  -0.00516
   D63       -0.00246   0.00032   0.00000   0.00027   0.00027  -0.00219
   D64        3.13867   0.00003   0.00000   0.00003   0.00003   3.13870
   D65       -0.00257   0.00032   0.00000   0.00027   0.00027  -0.00230
   D66        3.12185   0.00050   0.00000   0.00041   0.00041   3.12226
   D67       -3.12636  -0.00012   0.00000  -0.00010  -0.00010  -3.12646
   D68       -0.00194   0.00006   0.00000   0.00004   0.00004  -0.00189
   D69        0.00094  -0.00014   0.00000  -0.00011  -0.00011   0.00083
   D70       -3.13998  -0.00027   0.00000  -0.00023  -0.00023  -3.14020
   D71       -3.14018   0.00016   0.00000   0.00013   0.00013  -3.14005
   D72        0.00209   0.00002   0.00000   0.00002   0.00002   0.00210
   D73        0.00097  -0.00011   0.00000  -0.00009  -0.00009   0.00088
   D74       -3.12223  -0.00031   0.00000  -0.00025  -0.00025  -3.12249
   D75       -3.14131   0.00003   0.00000   0.00002   0.00002  -3.14129
   D76        0.01867  -0.00018   0.00000  -0.00014  -0.00014   0.01853
   D77        0.53651  -0.00028   0.00000  -0.00030  -0.00030   0.53621
   D78        2.64657  -0.00016   0.00000  -0.00012  -0.00012   2.64645
   D79       -1.85189  -0.00085   0.00000  -0.00064  -0.00064  -1.85253
   D80       -2.62634  -0.00005   0.00000  -0.00012  -0.00012  -2.62646
   D81       -0.51628   0.00007   0.00000   0.00006   0.00006  -0.51622
   D82        1.26844  -0.00062   0.00000  -0.00046  -0.00046   1.26799
   D83       -2.07316  -0.00029   0.00000  -0.00019  -0.00019  -2.07335
   D84        2.08780   0.00038   0.00000   0.00032   0.00032   2.08812
   D85        0.02859  -0.00033   0.00000  -0.00034  -0.00035   0.02824
   D86        0.85357  -0.00011   0.00000  -0.00003  -0.00003   0.85354
   D87       -1.26865   0.00055   0.00000   0.00048   0.00048  -1.26818
   D88        2.95532  -0.00016   0.00000  -0.00019  -0.00019   2.95513
   D89        3.07365  -0.00047   0.00000  -0.00040  -0.00040   3.07325
   D90        1.00791  -0.00136   0.00000  -0.00119  -0.00118   1.00673
   D91       -1.08865   0.00070   0.00000   0.00061   0.00061  -1.08804
   D92       -1.10719  -0.00083   0.00000  -0.00072  -0.00073  -1.10792
   D93        3.11025  -0.00172   0.00000  -0.00151  -0.00151   3.10874
   D94        1.01369   0.00034   0.00000   0.00029   0.00028   1.01397
   D95        0.96383   0.00125   0.00000   0.00111   0.00111   0.96494
   D96       -1.10191   0.00036   0.00000   0.00032   0.00033  -1.10158
   D97        3.08472   0.00242   0.00000   0.00212   0.00212   3.08684
   D98        0.93420   0.00379   0.00000   0.00335   0.00335   0.93755
   D99       -1.12907   0.00478   0.00000   0.00424   0.00424  -1.12483
   D100       3.06421   0.00330   0.00000   0.00297   0.00297   3.06718
   D101      -3.13937  -0.00146   0.00000  -0.00130  -0.00130  -3.14068
   D102       1.08055  -0.00047   0.00000  -0.00042  -0.00042   1.08013
   D103      -1.00936  -0.00195   0.00000  -0.00168  -0.00168  -1.01105
   D104      -1.11544  -0.00265   0.00000  -0.00235  -0.00234  -1.11778
   D105       3.10449  -0.00166   0.00000  -0.00146  -0.00146   3.10303
   D106       1.01457  -0.00315   0.00000  -0.00273  -0.00272   1.01185
   D107       1.89949  -0.00005   0.00000  -0.00009  -0.00009   1.89940
   D108      -1.23981   0.00069   0.00000   0.00052   0.00052  -1.23929
   D109      -2.29627  -0.00019   0.00000  -0.00016  -0.00016  -2.29643
   D110       0.84761   0.00054   0.00000   0.00046   0.00046   0.84807
   D111      -0.17179  -0.00063   0.00000  -0.00056  -0.00056  -0.17235
   D112       2.97210   0.00010   0.00000   0.00006   0.00006   2.97216
   D113      -0.72295   0.00048   0.00000   0.00049   0.00049  -0.72246
   D114       1.45868   0.00118   0.00000   0.00095   0.00095   1.45963
   D115      -2.78486   0.00053   0.00000   0.00051   0.00051  -2.78435
   D116       2.56592  -0.00040   0.00000  -0.00033  -0.00033   2.56559
   D117      -1.53563   0.00031   0.00000   0.00013   0.00013  -1.53550
   D118       0.50402  -0.00035   0.00000  -0.00031  -0.00032   0.50370
   D119      -3.12929  -0.00079   0.00000  -0.00068  -0.00068  -3.12997
   D120       0.02131  -0.00044   0.00000  -0.00038  -0.00038   0.02093
   D121       0.01451  -0.00009   0.00000  -0.00009  -0.00009   0.01442
   D122      -3.11807   0.00026   0.00000   0.00022   0.00022  -3.11786
         Item               Value     Threshold  Converged?
 Maximum Force            0.056742     0.000450     NO 
 RMS     Force            0.007769     0.000300     NO 
 Maximum Displacement     0.046038     0.001800     NO 
 RMS     Displacement     0.013346     0.001200     NO 
 Predicted change in Energy=-2.441033D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.105901    2.530765    0.474749
      3          6           0       -2.746602    2.157862   -0.049579
      4          6           0       -2.182388    0.942924   -0.405656
      5          7           0       -1.732703    3.102416   -0.275982
      6          6           0       -0.618946    2.473628   -0.744631
      7          7           0       -0.855677    1.147343   -0.839046
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.916822    1.618310    1.429127
     10          6           0        4.038375    0.984120    0.383147
     11          6           0        2.662323    0.869370    0.271769
     12          7           0        4.541914    0.341118   -0.759643
     13          6           0        3.508187   -0.134742   -1.510960
     14          7           0        2.339415    0.169350   -0.910130
     15          1           0       -3.561951    2.723693    2.614451
     16          1           0       -5.083401    3.511294    2.165269
     17          1           0       -3.555654    4.282577    1.732405
     18          1           0       -4.687590    1.605913    0.595251
     19          1           0       -4.629102    3.139405   -0.281631
     20          1           0       -2.640217   -0.034240   -0.391305
     21          1           0       -1.816608    4.100432   -0.111572
     22          1           0        0.299874    2.980512   -0.997012
     23          1           0        3.469417    3.089909    2.179279
     24          1           0        3.489106    1.558515    3.096971
     25          1           0        4.797901    2.730995    3.291965
     26          1           0        5.582749    0.854147    1.857079
     27          1           0        5.567211    2.366265    0.952037
     28          1           0        1.908597    1.222178    0.956071
     29          1           0        5.525916    0.246742   -0.989650
     30          1           0        3.628479   -0.669929   -2.439601
     31          8           0        0.365270   -0.396091   -3.552113
     32          1           0        0.092536   -1.238509   -3.965531
     33          1           0        0.409334    0.326736   -4.207245
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.318630   -4.339817    3.195474
     36          1           0       -2.686778   -2.500459    2.991482
     37          1           0       -3.989344   -3.773457    2.617272
     38          6           0       -2.460171   -3.546654    1.010010
     39          1           0       -3.074611   -2.809209    0.311516
     40          1           0       -2.643783   -4.618149    0.607765
     41          6           0       -0.833995   -3.132691    0.861080
     42          1           0       -0.245277   -3.841908    1.531252
     43          1           0       -0.721719   -2.077900    1.225152
     44          6           0       -0.364920   -3.218276   -0.571740
     45          8           0       -0.090529   -2.172043   -1.280544
     46          7           0       -0.233113   -4.436820   -1.126300
     47          1           0        0.089182   -4.538419   -2.083798
     48          1           0       -0.459013   -5.279042   -0.606684
     49         30           0        0.443530   -0.273521   -1.487902
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.560644   0.000000
     3  C    2.564359   1.503886   0.000000
     4  C    3.756596   2.645044   1.386075   0.000000
     5  N    3.145270   2.553909   1.404076   2.209624   0.000000
     6  C    4.377945   3.694456   2.260469   2.214115   1.362153
     7  N    4.696607   3.768802   2.284732   1.410594   2.215519
     8  C    8.270342   8.482723   7.340636   7.088102   6.548826
     9  C    9.145023   9.118824   7.823410   7.363515   7.023257
    10  C    8.549902   8.290340   6.899336   6.270709   6.182796
    11  C    7.319965   6.972109   5.569555   4.892396   4.960119
    12  N    9.461549   9.005719   7.545012   6.760452   6.872372
    13  C    8.961205   8.307967   6.820121   5.896245   6.282618
    14  N    7.636864   7.002590   5.528317   4.615149   5.058375
    15  H    1.100048   2.216174   2.842889   3.767676   3.441538
    16  H    1.094898   2.185132   3.492558   4.649953   4.165821
    17  H    1.102733   2.225604   2.888675   4.196480   2.957963
    18  H    2.192214   1.099198   2.118464   2.778023   3.424898
    19  H    2.190612   1.102857   2.135670   3.290338   2.896641
    20  H    4.255919   3.078560   2.221126   1.079195   3.267336
    21  H    3.070945   2.836986   2.154602   3.192200   1.014942
    22  H    5.206846   4.666820   3.294753   3.265439   2.160119
    23  H    7.542750   7.784826   6.668988   6.575282   5.752435
    24  H    7.854270   8.093544   7.010281   6.694265   6.405289
    25  H    8.998577   9.341011   8.271270   8.099014   7.450972
    26  H    9.951944   9.929342   8.643674   8.088585   7.944841
    27  H    9.714634   9.686277   8.376523   7.995343   7.438997
    28  H    6.384073   6.173999   4.853628   4.320699   4.279289
    29  H   10.451487  10.006654   8.542286   7.761679   7.832735
    30  H    9.652615   8.863324   7.372263   6.364306   6.903195
    31  O    7.890451   6.691298   5.336118   4.264236   5.232024
    32  H    8.455029   7.179860   5.910221   4.754643   5.982299
    33  H    8.080694   6.867763   5.531649   4.642067   5.267595
    34  C    6.993143   6.526864   6.253710   5.396167   7.299791
    35  H    7.961990   7.602735   7.275531   6.394845   8.232930
    36  H    6.081063   5.801817   5.563415   4.863317   6.555821
    37  H    7.125320   6.659371   6.620956   5.886207   7.793650
    38  C    7.086255   6.319015   5.809154   4.715674   6.811249
    39  H    6.378773   5.441097   4.990969   3.922869   6.090417
    40  H    8.143510   7.298113   6.808597   5.671458   7.824205
    41  C    7.268521   6.552050   5.698887   4.475871   6.401339
    42  H    8.109902   7.525396   6.689760   5.513495   7.328176
    43  H    6.365838   5.766766   4.864850   3.730745   5.487363
    44  C    7.874779   6.938411   5.903212   4.543826   6.473750
    45  O    7.447113   6.428116   5.226669   3.852833   5.614783
    46  N    9.130268   8.130750   7.139102   5.767204   7.733814
    47  H    9.700062   8.609195   7.551151   6.166142   8.060385
    48  H    9.624839   8.686909   7.800703   6.459357   8.484131
    49  Zn   6.642036   5.693272   4.261142   3.089731   4.195437
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350550   0.000000
     8  C    5.775713   6.128021   0.000000
     9  C    6.008454   6.219981   1.542935   0.000000
    10  C    5.018083   5.046994   2.540728   1.505968   0.000000
    11  C    3.791233   3.699663   3.059740   2.642566   1.385313
    12  N    5.584111   5.458048   3.874536   2.561735   1.404624
    13  C    4.942073   4.597665   4.777851   3.701561   2.262873
    14  N    3.753530   3.342175   4.437406   3.770230   2.285363
    15  H    4.472946   4.662128   7.686666   8.632292   8.109858
    16  H    5.429146   5.699809   9.285190  10.204398   9.631685
    17  H    4.246440   4.871542   7.966612   8.886683   8.388658
    18  H    4.370592   4.117166   9.042760   9.640552   8.750662
    19  H    4.091330   4.303227   9.231902   9.816572   8.956135
    20  H    3.240335   2.186593   7.727304   7.946932   6.800031
    21  H    2.116991   3.189568   6.752179   7.339875   6.651089
    22  H    1.079286   2.172731   5.261976   5.390543   4.457220
    23  H    5.063967   5.620524   1.097676   2.196205   2.825624
    24  H    5.698371   5.876941   1.097287   2.196281   2.827803
    25  H    6.760368   7.178868   1.094804   2.173103   3.477021
    26  H    6.917561   6.986300   2.171290   1.100249   2.138799
    27  H    6.415509   6.778439   2.172319   1.100026   2.138060
    28  H    3.293477   3.296855   2.927816   3.070850   2.218303
    29  H    6.540519   6.446588   4.334019   2.846520   2.154315
    30  H    5.549369   5.096264   5.831359   4.675781   3.297241
    31  O    4.133512   3.351661   7.657288   7.041817   5.557243
    32  H    4.965920   4.045529   8.438592   7.780584   6.278593
    33  H    4.201928   3.690314   7.961849   7.331733   5.888446
    34  C    7.205933   6.108101   9.108359   9.414610   8.537330
    35  H    8.052104   6.966097   9.255844   9.537873   8.755855
    36  H    6.555609   5.597530   8.326430   8.787488   8.010829
    37  H    7.854173   6.780876  10.117668  10.478675   9.595318
    38  C    6.535492   5.294055   8.924118   9.015128   7.946822
    39  H    5.920650   4.679932   9.093470   9.204074   8.061579
    40  H    7.498149   6.207373   9.856374   9.835182   8.722792
    41  C    5.835697   4.605387   7.532271   7.481082   6.396604
    42  H    6.723486   5.557295   7.590548   7.514764   6.554263
    43  H    4.960545   3.831586   6.649014   6.745125   5.722188
    44  C    5.700192   4.401241   7.757593   7.435915   6.161246
    45  O    4.706239   3.434923   7.233240   6.839785   5.456838
    46  N    6.931726   5.626098   8.814974   8.349649   7.064745
    47  H    7.173814   5.896614   9.185058   8.576249   7.223598
    48  H    7.755546   6.442807   9.390914   8.978730   7.773896
    49  Zn   3.037785   2.031701   6.035386   5.665548   4.243277
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208103   0.000000
    13  C    2.214012   1.363639   0.000000
    14  N    1.411093   2.214307   1.348888   0.000000
    15  H    6.904221   9.095812   8.670440   7.333039   0.000000
    16  H    8.400080  10.547597  10.031133   8.702003   1.771126
    17  H    7.242008   9.344303   8.940356   7.658554   1.791134
    18  H    7.393806   9.413776   8.639258   7.328621   2.567813
    19  H    7.656644   9.600336   8.857018   7.601083   3.114309
    20  H    5.419696   7.201358   6.250328   5.010724   4.182147
    21  H    5.536023   7.415069   6.946109   5.776126   3.517504
    22  H    3.412901   5.001764   4.501358   3.474177   5.293611
    23  H    3.036575   4.164536   4.900790   4.398979   7.054334
    24  H    3.023285   4.178986   4.909227   4.394136   7.162952
    25  H    4.141005   4.710899   5.739678   5.501253   8.387265
    26  H    3.323000   2.862476   4.077425   4.318057   9.364527
    27  H    3.337938   2.842939   4.069518   4.325826   9.286171
    28  H    1.077425   3.264092   3.238234   2.185579   5.910302
    29  H    3.190455   1.014923   2.118614   3.188432  10.085343
    30  H    3.264112   2.163063   1.078550   2.169184   9.421380
    31  O    4.636800   5.077964   3.756665   3.346198   7.948750
    32  H    5.385320   5.707005   4.348551   4.045492   8.505909
    33  H    5.043013   5.381857   4.133498   3.823735   8.249367
    34  C    7.429686   8.990247   8.278486   7.258478   6.313850
    35  H    7.777761   9.198976   8.589818   7.673718   7.195596
    36  H    6.882257   8.625513   8.015373   6.900223   5.310353
    37  H    8.444045  10.055627   9.300297   8.248726   6.511193
    38  C    6.803397   8.202173   7.322413   6.366447   6.565470
    39  H    6.815126   8.311642   7.335355   6.298882   6.012821
    40  H    7.640714   8.837328   7.901688   7.075055   7.666320
    41  C    5.346776   6.602612   5.785224   4.910314   6.694273
    42  H    5.677726   6.757448   6.089879   5.360146   7.435104
    43  H    4.587709   6.123470   5.399470   4.356616   5.749118
    44  C    5.156021   6.064785   5.038976   4.347867   7.461891
    45  O    4.386122   5.295927   4.141793   3.394695   7.154718
    46  N    6.204337   6.764910   5.714295   5.280287   8.737696
    47  H    6.435365   6.737216   5.604472   5.348283   9.388428
    48  H    6.951071   7.524551   6.558980   6.132557   9.167754
    49  Zn   3.053799   4.207719   3.067885   2.030846   6.469658
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765293   0.000000
    18  H    2.500420   3.120726   0.000000
    19  H    2.516348   2.552543   1.767468   0.000000
    20  H    5.007597   4.897251   2.802701   3.746961   0.000000
    21  H    4.025298   2.541201   3.868432   2.977014   4.225173
    22  H    6.265892   4.900019   5.412913   4.983154   4.254379
    23  H    8.563203   7.139591   8.440862   8.464310   7.327744
    24  H    8.841340   7.675363   8.550977   8.934175   7.230044
    25  H    9.975893   8.638374   9.925352  10.089885   8.748634
    26  H   10.996462   9.761152  10.374837  10.680749   8.570976
    27  H   10.780470   9.354564  10.289139  10.299732   8.656146
    28  H    7.455887   6.310845   6.617184   6.924535   4.907719
    29  H   11.539862  10.304001  10.424728  10.582683   8.192843
    30  H   10.704406   9.671851   9.140393   9.346417   6.625418
    31  O    8.811590   8.074013   6.836669   6.938266   4.376596
    32  H    9.324036   8.732591   7.193127   7.418296   4.657606
    33  H    8.995581   8.163899   7.118912   6.979069   4.898108
    34  C    7.406964   7.900927   5.787725   7.454256   4.558340
    35  H    8.387205   8.832693   6.908316   8.565472   5.613056
    36  H    6.524385   6.953402   5.158243   6.803968   4.186605
    37  H    7.380303   8.116080   5.789105   7.523337   4.985321
    38  C    7.617780   7.938437   5.628709   7.146747   3.785915
    39  H    6.886247   7.248707   4.709088   6.176915   2.895360
    40  H    8.629333   9.017718   6.551049   8.056809   4.691522
    41  C    7.993803   7.946875   6.113528   7.419422   3.798856
    42  H    8.824908   8.775324   7.091474   8.440570   4.891861
    43  H    7.151725   6.981701   5.449347   6.690165   3.235755
    44  C    8.662701   8.470694   6.581804   7.660778   3.917604
    45  O    8.312804   7.921304   6.238952   7.057475   3.444105
    46  N    9.875841   9.759065   7.701995   8.799851   5.071201
    47  H   10.469386  10.279017   8.230897   9.190158   5.531888
    48  H   10.312066  10.319161   8.168728   9.400296   5.684364
    49  Zn   7.630036   6.864537   5.848093   6.231754   3.281657
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.552983   0.000000
    23  H    5.849036   4.488518   0.000000
    24  H    6.701246   5.380890   1.785418   0.000000
    25  H    7.563806   6.220115   1.769678   1.767958   0.000000
    26  H    8.316517   6.369932   3.093319   2.533142   2.489467
    27  H    7.658941   5.649861   2.535847   3.093820   2.490005
    28  H    4.827149   3.081276   2.724118   2.682272   4.010113
    29  H    8.338741   5.897886   4.728096   4.750769   5.003373
    30  H    7.604278   5.146493   5.957830   5.969842   6.766438
    31  O    6.067671   4.234886   7.391669   7.601917   8.733171
    32  H    6.855809   5.162870   8.239977   8.320996   9.516757
    33  H    5.997511   4.166546   7.601771   8.022085   9.015439
    34  C    8.154449   8.061460   9.192761   8.186398   9.951231
    35  H    9.078897   8.832934   9.472854   8.278273  10.032482
    36  H    7.345605   7.407376   8.355275   7.391071   9.136674
    37  H    8.611940   8.779325  10.145479   9.197132  10.953482
    38  C    7.755646   7.365452   8.976145   8.112463   9.863863
    39  H    7.035959   6.827904   9.006245   8.361708  10.077370
    40  H    8.787225   8.305424   9.962682   9.053157  10.797847
    41  C    7.364078   6.489177   7.679698   6.759869   8.485886
    42  H    8.261279   7.296213   7.891070   6.749937   8.469758
    43  H    6.415403   5.618647   6.721773   5.870116   7.606799
    44  C    7.475469   6.248822   7.878036   7.150573   8.773640
    45  O    6.609825   5.175097   7.234067   6.774473   8.297251
    46  N    8.741957   7.437581   9.015943   8.224048   9.808656
    47  H    9.063744   7.599988   9.369696   8.693241  10.193882
    48  H    9.490139   8.303523   9.655750   8.721060  10.343853
    49  Zn   5.112140   3.293986   5.823820   5.801117   7.129853
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762341   0.000000
    28  H    3.800876   3.833329   0.000000
    29  H    2.911363   2.874758   4.221646   0.000000
    30  H    4.960186   4.947765   4.250724   2.557912   0.000000
    31  O    7.618697   7.414726   5.032332   5.797561   3.458497
    32  H    8.271907   8.194446   5.794413   6.370515   3.892896
    33  H    7.988643   7.575062   5.450636   6.044727   3.805364
    34  C    9.560887  10.427775   6.934129   9.860070   8.661467
    35  H    9.549887  10.592026   7.336222  10.004433   8.977207
    36  H    8.995851   9.796564   6.254470   9.531257   8.528187
    37  H   10.659154  11.480284   7.905799  10.941300   9.655831
    38  C    9.207233   9.970197   6.467673   9.064550   7.566176
    39  H    9.526743  10.093408   6.442041   9.219595   7.554904
    40  H    9.959048  10.785220   7.413157   9.641725   8.013497
    41  C    7.619809   8.439326   5.147399   7.436009   6.072344
    42  H    7.491661   8.524196   5.533080   7.508573   6.390236
    43  H    6.981587   7.705572   4.228649   7.024404   5.859780
    44  C    7.606482   8.288497   5.217347   6.847112   5.092172
    45  O    7.154620   7.588852   4.529866   6.122058   4.175018
    46  N    8.409467   9.178519   6.399019   7.424341   5.552127
    47  H    8.648095   9.322004   6.762805   7.324820   5.255324
    48  H    8.954832   9.858788   7.093211   8.154773   6.427371
    49  Zn   6.234750   6.258905   3.218158   5.133184   3.347651
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977224   0.000000
    33  H    0.976534   1.615171   0.000000
    34  C    7.555260   7.480179   8.414917   0.000000
    35  H    8.263547   8.167731   9.166174   1.191786   0.000000
    36  H    7.520771   7.597180   8.330703   1.177202   1.886897
    37  H    8.272277   8.149908   9.095822   1.139356   1.856439
    38  C    6.222710   6.049782   7.103306   1.545516   2.329248
    39  H    5.708200   5.548969   6.510854   2.317469   3.351340
    40  H    6.647161   6.310661   7.547034   2.182764   2.622867
    41  C    5.329492   5.267120   6.261103   2.652074   3.018392
    42  H    6.171468   6.091505   7.122953   2.819648   2.704873
    43  H    5.179989   5.320788   6.047519   2.905652   3.398317
    44  C    4.168996   3.955574   5.136484   3.981254   4.389389
    45  O    2.919209   2.848536   3.880636   4.894041   5.449625
    46  N    4.750802   4.289111   5.709328   4.573198   4.799638
    47  H    4.403527   3.798729   5.318012   5.547096   5.805834
    48  H    5.761788   5.283178   6.718840   4.298095   4.335520
    49  Zn   2.069326   2.681985   2.785014   6.137444   6.789573
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.859364   0.000000
    38  C    2.252134   2.230045   0.000000
    39  H    2.725429   2.661395   1.187120   0.000000
    40  H    3.188819   2.561671   1.159145   1.882987   0.000000
    41  C    2.893292   3.667563   1.684635   2.329597   2.355013
    42  H    3.145264   3.898995   2.294478   3.249517   2.684811
    43  H    2.675805   3.935770   2.285988   2.627860   3.244744
    44  C    4.313101   4.859472   2.645721   2.879219   2.923028
    45  O    5.009848   5.740928   3.570910   3.441712   4.008522
    46  N    5.169729   5.344497   3.211854   3.576387   2.975095
    47  H    6.133327   6.270534   4.129703   4.328658   3.836660
    48  H    5.062634   5.012377   3.101533   3.712752   2.585515
    49  Zn   5.901099   6.982290   5.038297   4.695203   5.727050
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.139609   0.000000
    43  H    1.121490   1.852680   0.000000
    44  C    1.510076   2.196772   2.157912   0.000000
    45  O    2.462141   3.273926   2.585687   1.293173   0.000000
    46  N    2.451834   2.723353   3.366388   1.345273   2.274497
    47  H    3.391258   3.696698   4.202483   2.057985   2.505443
    48  H    2.627121   2.584920   3.697561   2.063209   3.200517
    49  Zn   3.914669   4.724736   3.460383   3.188185   1.983079
                   46         47         48         49
    46  N    0.000000
    47  H    1.015381   0.000000
    48  H    1.015071   1.740949   0.000000
    49  Zn   4.233398   4.320880   5.162012   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.611073   -4.384536    0.993662
      2          6           0        3.702119   -3.394047   -0.208940
      3          6           0        2.408674   -2.686193   -0.504939
      4          6           0        2.075192   -1.343465   -0.589048
      5          7           0        1.209718   -3.368868   -0.765495
      6          6           0        0.212193   -2.469646   -0.993098
      7          7           0        0.704044   -1.215700   -0.894666
      8          6           0       -4.100940   -2.022272    2.822082
      9          6           0       -4.842343   -1.019325    1.913750
     10          6           0       -3.940944   -0.377341    0.892341
     11          6           0       -2.583691   -0.500669    0.643853
     12          7           0       -4.394360    0.546620   -0.063525
     13          6           0       -3.349705    0.952865   -0.840167
     14          7           0       -2.222120    0.332628   -0.435993
     15          1           0        3.304633   -3.872957    1.918048
     16          1           0        4.593949   -4.832218    1.173487
     17          1           0        2.911912   -5.214604    0.798264
     18          1           0        4.466723   -2.630965   -0.005664
     19          1           0        4.028619   -3.939393   -1.110211
     20          1           0        2.720942   -0.487456   -0.466914
     21          1           0        1.102879   -4.378091   -0.778237
     22          1           0       -0.807487   -2.742612   -1.218050
     23          1           0       -3.667063   -2.845663    2.240128
     24          1           0       -3.302395   -1.532298    3.393300
     25          1           0       -4.801331   -2.457910    3.541990
     26          1           0       -5.303136   -0.237066    2.535270
     27          1           0       -5.666935   -1.533379    1.398139
     28          1           0       -1.864316   -1.106492    1.169518
     29          1           0       -5.354169    0.862054   -0.160164
     30          1           0       -3.433639    1.662477   -1.648050
     31          8           0       -0.393877    0.998888   -3.158247
     32          1           0        0.009478    1.837685   -3.456056
     33          1           0       -0.635969    0.429645   -3.913875
     34          6           0        3.897900    2.333433    2.914775
     35          1           0        3.567516    3.069346    3.792061
     36          1           0        3.538132    1.263025    3.247339
     37          1           0        5.036888    2.319770    2.940329
     38          6           0        3.369003    2.679149    1.504326
     39          1           0        3.763148    1.981936    0.628084
     40          1           0        3.732636    3.753531    1.265391
     41          6           0        1.686098    2.607739    1.477352
     42          1           0        1.309061    3.278148    2.318248
     43          1           0        1.392391    1.543301    1.673434
     44          6           0        1.130133    3.040507    0.141709
     45          8           0        0.593469    2.211526   -0.693204
     46          7           0        1.203406    4.343201   -0.185979
     47          1           0        0.832245    4.676905   -1.070218
     48          1           0        1.636209    5.018976    0.435615
     49         30           0       -0.328701    0.515621   -1.147198
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2008604      0.1594689      0.1205110
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1912.8598319006 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12355 LenP2D=   47301.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000240    0.000707    0.000796 Ang=  -0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.06736980     A.U. after   10 cycles
            NFock= 10  Conv=0.56D-08     -V/T= 1.9601
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12355 LenP2D=   47301.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000590219    0.000858138    0.001759383
      3        6           0.000451158    0.000537039    0.000755702
      4        6          -0.000145040    0.000248924   -0.000672897
      5        7          -0.000110261   -0.000246858   -0.000084778
      6        6           0.000576320    0.000055502   -0.000273415
      7        7          -0.000003596   -0.000416404    0.000341945
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000239   -0.000170307   -0.000301479
     10        6           0.000094724   -0.000006901    0.000074372
     11        6           0.000123386   -0.000354888    0.000216311
     12        7           0.000059833   -0.000049720    0.000020187
     13        6           0.000079775   -0.000082017    0.000165966
     14        7          -0.000632310    0.000262251   -0.000512432
     15        1          -0.000285570    0.001534753   -0.002448694
     16        1          -0.000222215    0.000110967   -0.000344619
     17        1          -0.000769105   -0.003049155    0.000318116
     18        1           0.000612095    0.002727834   -0.000108026
     19        1           0.000074514   -0.001433097    0.002207008
     20        1           0.000455521    0.000905220    0.000204931
     21        1          -0.000265771   -0.000478476    0.000078676
     22        1          -0.000233846   -0.000526134    0.000117790
     23        1           0.000261592   -0.000237478    0.000280021
     24        1           0.000054173    0.000221557   -0.000021181
     25        1          -0.000277405    0.000012014   -0.000176060
     26        1          -0.000256961    0.000209007   -0.000341999
     27        1          -0.000081391   -0.000234531    0.000071124
     28        1          -0.000030503   -0.000011733   -0.000122711
     29        1          -0.000011886   -0.000028368   -0.000041536
     30        1           0.000066452    0.000133755    0.000111248
     31        8          -0.000538972   -0.000388813    0.000189870
     32        1           0.000172002    0.000091192   -0.000124833
     33        1           0.000194453   -0.000022831    0.000109155
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.018155870    0.029164711   -0.033773094
     36        1          -0.007502960   -0.035857164   -0.015837985
     37        1           0.024027316    0.005236950   -0.004307780
     38        6           0.011035428   -0.005791319   -0.028718503
     39        1           0.020417195   -0.026721676    0.031043751
     40        1           0.009021086    0.031266402    0.005600142
     41        6          -0.026027969   -0.009470058    0.018546872
     42        1          -0.012337911    0.016760389   -0.014860732
     43        1          -0.000678491   -0.017293208   -0.003611075
     44        6           0.002561332   -0.001034092    0.002444445
     45        8          -0.000671692    0.000588212    0.000158856
     46        7          -0.000566002   -0.000430188   -0.000201022
     47        1          -0.000660172   -0.000263743    0.000265682
     48        1           0.000413366    0.000772133   -0.000599636
     49       30           0.000267794   -0.000033585    0.000562832
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.035857164 RMS     0.008587598

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.047571101 RMS     0.006883675
 Search for a local minimum.
 Step number  55 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   55   46
 ITU=  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01296183 RMS(Int)=  0.00002199
 Iteration  2 RMS(Cart)=  0.00003904 RMS(Int)=  0.00000249
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000249
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604  -0.00080   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00120   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00194   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00015   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00058   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00020   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00092   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.01356   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.04358   0.00000   0.00000   0.00000   4.72041
    R1        2.94919  -0.00513   0.00000  -0.00541  -0.00542   2.94378
    R2        2.07879  -0.00270   0.00000  -0.00283  -0.00283   2.07596
    R3        2.06906   0.00012   0.00000   0.00013   0.00013   2.06919
    R4        2.08386  -0.00308   0.00000  -0.00323  -0.00323   2.08063
    R5        2.84193   0.00004   0.00000   0.00003   0.00003   2.84196
    R6        2.07718  -0.00263   0.00000  -0.00277  -0.00277   2.07442
    R7        2.08410  -0.00234   0.00000  -0.00246  -0.00246   2.08164
    R8        2.61930  -0.00053   0.00000  -0.00061  -0.00061   2.61869
    R9        2.65332  -0.00048   0.00000  -0.00048  -0.00048   2.65284
   R10        2.66564  -0.00052   0.00000  -0.00058  -0.00058   2.66505
   R11        2.03938  -0.00101   0.00000  -0.00106  -0.00106   2.03832
   R12        2.57410   0.00030   0.00000   0.00035   0.00035   2.57445
   R13        1.91796  -0.00044   0.00000  -0.00046  -0.00046   1.91750
   R14        2.55217  -0.00049   0.00000  -0.00052  -0.00052   2.55165
   R15        2.03956  -0.00047   0.00000  -0.00050  -0.00050   2.03906
   R16        3.83936  -0.00051   0.00000  -0.00057  -0.00057   3.83879
   R17        2.91573   0.00036   0.00000   0.00038   0.00038   2.91610
   R18        2.07431  -0.00042   0.00000  -0.00045  -0.00045   2.07386
   R19        2.07357  -0.00019   0.00000  -0.00020  -0.00020   2.07337
   R20        2.06888  -0.00029   0.00000  -0.00030  -0.00030   2.06858
   R21        2.84587  -0.00014   0.00000  -0.00017  -0.00017   2.84569
   R22        2.07917  -0.00043   0.00000  -0.00046  -0.00046   2.07871
   R23        2.07875  -0.00024   0.00000  -0.00025  -0.00025   2.07850
   R24        2.61786   0.00021   0.00000   0.00016   0.00016   2.61803
   R25        2.65436  -0.00014   0.00000  -0.00013  -0.00013   2.65423
   R26        2.66658   0.00017   0.00000   0.00014   0.00014   2.66672
   R27        2.03604  -0.00006   0.00000  -0.00006  -0.00006   2.03598
   R28        2.57690  -0.00032   0.00000  -0.00031  -0.00031   2.57659
   R29        1.91793   0.00000   0.00000   0.00000   0.00000   1.91793
   R30        2.54903  -0.00002   0.00000  -0.00001  -0.00001   2.54902
   R31        2.03816  -0.00015   0.00000  -0.00016  -0.00016   2.03800
   R32        3.83774  -0.00043   0.00000  -0.00049  -0.00049   3.83726
   R33        1.84669  -0.00007   0.00000  -0.00008  -0.00008   1.84661
   R34        1.84538  -0.00008   0.00000  -0.00009  -0.00009   1.84530
   R35        3.91046  -0.00015   0.00000  -0.00016  -0.00016   3.91030
   R36        2.25215  -0.04757   0.00000  -0.05000  -0.05000   2.20215
   R37        2.22459  -0.03989   0.00000  -0.04192  -0.04192   2.18267
   R38        2.15307  -0.02490   0.00000  -0.02617  -0.02618   2.12690
   R39        2.92060  -0.00931   0.00000  -0.00979  -0.00979   2.91081
   R40        2.24333  -0.04543   0.00000  -0.04775  -0.04775   2.19558
   R41        2.19047  -0.03227   0.00000  -0.03392  -0.03392   2.15654
   R42        3.18350  -0.03949   0.00000  -0.04155  -0.04155   3.14195
   R43        2.15355  -0.02554   0.00000  -0.02685  -0.02685   2.12670
   R44        2.11931  -0.01750   0.00000  -0.01840  -0.01840   2.10091
   R45        2.85363  -0.00182   0.00000  -0.00192  -0.00192   2.85170
   R46        2.44374  -0.00029   0.00000  -0.00038  -0.00038   2.44337
   R47        2.54220   0.00007   0.00000   0.00007   0.00007   2.54227
   R48        3.74748  -0.00046   0.00000  -0.00056  -0.00056   3.74692
   R49        1.91879  -0.00043   0.00000  -0.00046  -0.00046   1.91834
   R50        1.91821  -0.00104   0.00000  -0.00109  -0.00109   1.91711
    A1        1.94833  -0.00057   0.00000  -0.00060  -0.00060   1.94773
    A2        1.91101  -0.00009   0.00000  -0.00009  -0.00009   1.91092
    A3        1.95863  -0.00015   0.00000  -0.00016  -0.00016   1.95847
    A4        1.87780   0.00072   0.00000   0.00075   0.00075   1.87856
    A5        1.89900  -0.00016   0.00000  -0.00017  -0.00017   1.89882
    A6        1.86552   0.00033   0.00000   0.00035   0.00035   1.86587
    A7        1.98255  -0.00097   0.00000  -0.00103  -0.00103   1.98152
    A8        1.91630  -0.00020   0.00000  -0.00023  -0.00023   1.91607
    A9        1.91046  -0.00018   0.00000  -0.00017  -0.00017   1.91029
   A10        1.88379   0.00079   0.00000   0.00083   0.00083   1.88462
   A11        1.90342   0.00104   0.00000   0.00110   0.00110   1.90451
   A12        1.86343  -0.00044   0.00000  -0.00046  -0.00046   1.86297
   A13        2.31154  -0.00030   0.00000  -0.00039  -0.00039   2.31115
   A14        2.14373   0.00059   0.00000   0.00070   0.00070   2.14442
   A15        1.82792  -0.00029   0.00000  -0.00031  -0.00031   1.82761
   A16        1.91214   0.00045   0.00000   0.00049   0.00049   1.91264
   A17        2.23643  -0.00027   0.00000  -0.00030  -0.00030   2.23613
   A18        2.13448  -0.00017   0.00000  -0.00019  -0.00019   2.13429
   A19        1.91279   0.00012   0.00000   0.00013   0.00013   1.91292
   A20        2.18424  -0.00039   0.00000  -0.00040  -0.00040   2.18384
   A21        2.18614   0.00026   0.00000   0.00028   0.00028   2.18642
   A22        1.91139  -0.00019   0.00000  -0.00023  -0.00023   1.91116
   A23        2.16486   0.00044   0.00000   0.00047   0.00047   2.16534
   A24        2.20692  -0.00024   0.00000  -0.00024  -0.00024   2.20668
   A25        1.86053  -0.00009   0.00000  -0.00008  -0.00008   1.86045
   A26        2.21207   0.00045   0.00000   0.00032   0.00031   2.21238
   A27        2.21058  -0.00036   0.00000  -0.00023  -0.00023   2.21034
   A28        1.94488   0.00011   0.00000   0.00012   0.00012   1.94500
   A29        1.94539   0.00015   0.00000   0.00016   0.00016   1.94555
   A30        1.91597   0.00011   0.00000   0.00012   0.00012   1.91609
   A31        1.90000  -0.00012   0.00000  -0.00013  -0.00013   1.89987
   A32        1.87864  -0.00018   0.00000  -0.00019  -0.00019   1.87846
   A33        1.87647  -0.00010   0.00000  -0.00010  -0.00010   1.87637
   A34        1.97009   0.00105   0.00000   0.00103   0.00103   1.97112
   A35        1.90800   0.00002   0.00000   0.00003   0.00003   1.90803
   A36        1.90962  -0.00041   0.00000  -0.00040  -0.00040   1.90922
   A37        1.90786  -0.00047   0.00000  -0.00048  -0.00048   1.90739
   A38        1.90708  -0.00033   0.00000  -0.00032  -0.00032   1.90676
   A39        1.85781   0.00009   0.00000   0.00009   0.00009   1.85790
   A40        2.30519   0.00076   0.00000   0.00070   0.00070   2.30589
   A41        2.15167  -0.00076   0.00000  -0.00071  -0.00071   2.15096
   A42        1.82633   0.00001   0.00000   0.00001   0.00001   1.82634
   A43        1.91319  -0.00009   0.00000  -0.00008  -0.00008   1.91311
   A44        2.23534   0.00015   0.00000   0.00015   0.00015   2.23549
   A45        2.13451  -0.00005   0.00000  -0.00006  -0.00006   2.13445
   A46        1.91373   0.00003   0.00000   0.00002   0.00002   1.91375
   A47        2.18280   0.00003   0.00000   0.00004   0.00004   2.18284
   A48        2.18665  -0.00007   0.00000  -0.00006  -0.00006   2.18659
   A49        1.91002   0.00019   0.00000   0.00018   0.00018   1.91020
   A50        2.16880  -0.00018   0.00000  -0.00018  -0.00018   2.16862
   A51        2.20436  -0.00001   0.00000   0.00000   0.00000   2.20436
   A52        1.86151  -0.00014   0.00000  -0.00013  -0.00013   1.86138
   A53        2.16530   0.00058   0.00000   0.00046   0.00046   2.16577
   A54        2.25622  -0.00044   0.00000  -0.00033  -0.00033   2.25589
   A55        1.94643  -0.00005   0.00000  -0.00005  -0.00005   1.94638
   A56        2.07559   0.00027   0.00000   0.00028   0.00028   2.07587
   A57        2.24422  -0.00020   0.00000  -0.00021  -0.00021   2.24402
   A58        1.84294   0.00365   0.00000   0.00383   0.00385   1.84678
   A59        1.84214   0.00575   0.00000   0.00604   0.00602   1.84816
   A60        2.02504  -0.01192   0.00000  -0.01252  -0.01253   2.01252
   A61        1.86322  -0.00062   0.00000  -0.00065  -0.00065   1.86257
   A62        1.93545   0.00453   0.00000   0.00476   0.00477   1.94022
   A63        1.94470  -0.00051   0.00000  -0.00053  -0.00054   1.94416
   A64        2.01376  -0.00708   0.00000  -0.00744  -0.00744   2.00633
   A65        1.86303   0.00619   0.00000   0.00655   0.00656   1.86959
   A66        1.92516   0.00273   0.00000   0.00278   0.00279   1.92795
   A67        1.86300   0.00037   0.00000   0.00037   0.00039   1.86338
   A68        1.87021   0.00308   0.00000   0.00327   0.00328   1.87349
   A69        1.92770  -0.00574   0.00000  -0.00601  -0.00602   1.92168
   A70        1.86895   0.00083   0.00000   0.00087   0.00087   1.86982
   A71        1.87450   0.00054   0.00000   0.00050   0.00050   1.87500
   A72        1.94960  -0.00102   0.00000  -0.00096  -0.00096   1.94864
   A73        1.92058  -0.00123   0.00000  -0.00128  -0.00128   1.91930
   A74        1.94147  -0.00036   0.00000  -0.00038  -0.00038   1.94109
   A75        1.90735   0.00123   0.00000   0.00123   0.00123   1.90858
   A76        2.14139   0.00082   0.00000   0.00050   0.00051   2.14189
   A77        2.06339  -0.00033   0.00000  -0.00018  -0.00018   2.06321
   A78        2.07841  -0.00050   0.00000  -0.00033  -0.00033   2.07808
   A79        2.10652   0.00033   0.00000   0.00035   0.00035   2.10686
   A80        2.11616  -0.00002   0.00000  -0.00002  -0.00002   2.11614
   A81        2.06047  -0.00031   0.00000  -0.00032  -0.00032   2.06014
   A82        1.93222  -0.00070   0.00000  -0.00064  -0.00064   1.93157
   A83        1.91327   0.00054   0.00000   0.00057   0.00057   1.91384
   A84        2.05321   0.00012   0.00000  -0.00001  -0.00001   2.05320
   A85        1.90924  -0.00014   0.00000  -0.00016  -0.00016   1.90908
   A86        2.01577   0.00102   0.00000   0.00103   0.00103   2.01680
   A87        1.60822  -0.00085   0.00000  -0.00079  -0.00079   1.60743
   A88        2.78212   0.00171   0.00000   0.00151   0.00151   2.78364
   A89        3.51848  -0.00170   0.00000  -0.00131  -0.00131   3.51717
    D1       -1.02718   0.00052   0.00000   0.00056   0.00056  -1.02663
    D2        1.08379   0.00073   0.00000   0.00076   0.00076   1.08455
    D3        3.12400  -0.00002   0.00000  -0.00002  -0.00002   3.12397
    D4       -3.10462   0.00004   0.00000   0.00005   0.00005  -3.10457
    D5       -0.99365   0.00025   0.00000   0.00026   0.00026  -0.99339
    D6        1.04656  -0.00050   0.00000  -0.00053  -0.00053   1.04603
    D7        1.10999  -0.00022   0.00000  -0.00022  -0.00022   1.10977
    D8       -3.06222  -0.00001   0.00000  -0.00002  -0.00002  -3.06224
    D9       -1.02201  -0.00076   0.00000  -0.00080  -0.00080  -1.02281
   D10        2.16293  -0.00011   0.00000  -0.00015  -0.00016   2.16278
   D11       -0.97467  -0.00006   0.00000  -0.00009  -0.00009  -0.97476
   D12        0.03381   0.00021   0.00000   0.00021   0.00021   0.03402
   D13       -3.10379   0.00027   0.00000   0.00028   0.00028  -3.10351
   D14       -1.98435  -0.00024   0.00000  -0.00027  -0.00027  -1.98462
   D15        1.16123  -0.00019   0.00000  -0.00020  -0.00020   1.16103
   D16       -3.13867   0.00020   0.00000   0.00023   0.00023  -3.13844
   D17        0.02014  -0.00007   0.00000  -0.00008  -0.00008   0.02006
   D18       -0.00055   0.00016   0.00000   0.00018   0.00018  -0.00037
   D19       -3.12492  -0.00012   0.00000  -0.00013  -0.00013  -3.12506
   D20        3.13831  -0.00014   0.00000  -0.00015  -0.00015   3.13815
   D21        0.00081  -0.00003   0.00000  -0.00004  -0.00004   0.00077
   D22       -0.00024  -0.00009   0.00000  -0.00010  -0.00010  -0.00034
   D23       -3.13774   0.00001   0.00000   0.00001   0.00001  -3.13773
   D24        0.00114  -0.00016   0.00000  -0.00019  -0.00019   0.00095
   D25       -3.13551  -0.00018   0.00000  -0.00022  -0.00022  -3.13573
   D26        3.12671   0.00009   0.00000   0.00010   0.00010   3.12681
   D27       -0.00993   0.00008   0.00000   0.00007   0.00007  -0.00986
   D28        0.00098   0.00000   0.00000  -0.00001  -0.00001   0.00096
   D29        3.14041   0.00012   0.00000   0.00013   0.00013   3.14054
   D30        3.13847  -0.00011   0.00000  -0.00013  -0.00013   3.13834
   D31       -0.00529   0.00001   0.00000   0.00002   0.00002  -0.00527
   D32       -0.00128   0.00010   0.00000   0.00012   0.00012  -0.00116
   D33        3.13537   0.00012   0.00000   0.00015   0.00016   3.13552
   D34       -3.14064  -0.00003   0.00000  -0.00003  -0.00003  -3.14067
   D35       -0.00400  -0.00001   0.00000   0.00000   0.00000  -0.00399
   D36       -2.52306  -0.00046   0.00000  -0.00043  -0.00043  -2.52349
   D37        1.65228  -0.00019   0.00000  -0.00019  -0.00019   1.65209
   D38       -0.15218   0.00046   0.00000   0.00043   0.00043  -0.15175
   D39        0.62445  -0.00048   0.00000  -0.00047  -0.00047   0.62398
   D40       -1.48340  -0.00021   0.00000  -0.00023  -0.00023  -1.48363
   D41        2.99533   0.00044   0.00000   0.00039   0.00039   2.99572
   D42       -1.06107   0.00001   0.00000   0.00000   0.00000  -1.06107
   D43        3.09470  -0.00011   0.00000  -0.00010  -0.00010   3.09459
   D44        1.06650   0.00000   0.00000   0.00000   0.00000   1.06650
   D45        1.06542   0.00004   0.00000   0.00003   0.00003   1.06545
   D46       -1.06200  -0.00008   0.00000  -0.00007  -0.00007  -1.06207
   D47       -3.09020   0.00003   0.00000   0.00003   0.00003  -3.09016
   D48       -3.14061   0.00008   0.00000   0.00008   0.00008  -3.14053
   D49        1.01516  -0.00003   0.00000  -0.00002  -0.00002   1.01514
   D50       -1.01304   0.00008   0.00000   0.00008   0.00008  -1.01295
   D51       -0.02801  -0.00024   0.00000  -0.00024  -0.00024  -0.02825
   D52        3.11653  -0.00039   0.00000  -0.00038  -0.00038   3.11615
   D53        2.09948   0.00015   0.00000   0.00015   0.00015   2.09963
   D54       -1.03916   0.00000   0.00000   0.00001   0.00001  -1.03915
   D55       -2.15701  -0.00019   0.00000  -0.00019  -0.00019  -2.15720
   D56        0.98753  -0.00033   0.00000  -0.00033  -0.00033   0.98720
   D57       -3.13633  -0.00049   0.00000  -0.00048  -0.00048  -3.13681
   D58       -0.01346  -0.00005   0.00000  -0.00004  -0.00004  -0.01351
   D59        0.00272  -0.00037   0.00000  -0.00036  -0.00036   0.00236
   D60        3.12558   0.00008   0.00000   0.00007   0.00007   3.12566
   D61        3.13715   0.00042   0.00000   0.00041   0.00041   3.13755
   D62       -0.00516   0.00014   0.00000   0.00014   0.00014  -0.00502
   D63       -0.00219   0.00031   0.00000   0.00030   0.00030  -0.00189
   D64        3.13870   0.00003   0.00000   0.00003   0.00003   3.13873
   D65       -0.00230   0.00031   0.00000   0.00030   0.00030  -0.00200
   D66        3.12226   0.00048   0.00000   0.00046   0.00046   3.12272
   D67       -3.12646  -0.00011   0.00000  -0.00011  -0.00011  -3.12657
   D68       -0.00189   0.00006   0.00000   0.00005   0.00005  -0.00184
   D69        0.00083  -0.00013   0.00000  -0.00012  -0.00012   0.00070
   D70       -3.14020  -0.00026   0.00000  -0.00025  -0.00025  -3.14045
   D71       -3.14005   0.00015   0.00000   0.00015   0.00015  -3.13991
   D72        0.00210   0.00002   0.00000   0.00002   0.00002   0.00212
   D73        0.00088  -0.00011   0.00000  -0.00010  -0.00010   0.00078
   D74       -3.12249  -0.00031   0.00000  -0.00029  -0.00029  -3.12278
   D75       -3.14129   0.00003   0.00000   0.00003   0.00003  -3.14126
   D76        0.01853  -0.00017   0.00000  -0.00016  -0.00016   0.01837
   D77        0.53621  -0.00030   0.00000  -0.00034  -0.00034   0.53587
   D78        2.64645  -0.00017   0.00000  -0.00014  -0.00014   2.64630
   D79       -1.85253  -0.00080   0.00000  -0.00070  -0.00071  -1.85323
   D80       -2.62646  -0.00008   0.00000  -0.00014  -0.00014  -2.62660
   D81       -0.51622   0.00006   0.00000   0.00006   0.00006  -0.51616
   D82        1.26799  -0.00057   0.00000  -0.00050  -0.00050   1.26749
   D83       -2.07335  -0.00025   0.00000  -0.00019  -0.00019  -2.07353
   D84        2.08812   0.00037   0.00000   0.00035   0.00035   2.08847
   D85        0.02824  -0.00035   0.00000  -0.00040  -0.00040   0.02784
   D86        0.85354  -0.00008   0.00000  -0.00001  -0.00001   0.85353
   D87       -1.26818   0.00054   0.00000   0.00053   0.00053  -1.26765
   D88        2.95513  -0.00018   0.00000  -0.00022  -0.00022   2.95490
   D89        3.07325  -0.00055   0.00000  -0.00056  -0.00055   3.07270
   D90        1.00673  -0.00112   0.00000  -0.00118  -0.00116   1.00556
   D91       -1.08804   0.00054   0.00000   0.00056   0.00056  -1.08748
   D92       -1.10792  -0.00080   0.00000  -0.00083  -0.00084  -1.10876
   D93        3.10874  -0.00138   0.00000  -0.00145  -0.00145   3.10729
   D94        1.01397   0.00029   0.00000   0.00029   0.00028   1.01425
   D95        0.96494   0.00107   0.00000   0.00114   0.00113   0.96607
   D96       -1.10158   0.00049   0.00000   0.00052   0.00052  -1.10106
   D97        3.08684   0.00216   0.00000   0.00225   0.00225   3.08908
   D98        0.93755   0.00357   0.00000   0.00377   0.00376   0.94131
   D99       -1.12483   0.00430   0.00000   0.00455   0.00455  -1.12028
   D100       3.06718   0.00306   0.00000   0.00328   0.00328   3.07046
   D101      -3.14068  -0.00138   0.00000  -0.00147  -0.00147   3.14104
   D102       1.08013  -0.00065   0.00000  -0.00068  -0.00068   1.07945
   D103      -1.01105  -0.00189   0.00000  -0.00195  -0.00195  -1.01300
   D104      -1.11778  -0.00220   0.00000  -0.00233  -0.00232  -1.12010
   D105       3.10303  -0.00147   0.00000  -0.00154  -0.00154   3.10149
   D106       1.01185  -0.00272   0.00000  -0.00281  -0.00281   1.00904
   D107       1.89940  -0.00007   0.00000  -0.00012  -0.00013   1.89927
   D108      -1.23929   0.00063   0.00000   0.00058   0.00058  -1.23871
   D109      -2.29643   0.00006   0.00000   0.00008   0.00008  -2.29635
   D110       0.84807   0.00076   0.00000   0.00079   0.00079   0.84886
   D111      -0.17235  -0.00090   0.00000  -0.00095  -0.00095  -0.17330
   D112       2.97216  -0.00020   0.00000  -0.00025  -0.00025   2.97191
   D113      -0.72246   0.00050   0.00000   0.00057   0.00057  -0.72189
   D114       1.45963   0.00116   0.00000   0.00109   0.00110   1.46073
   D115      -2.78435   0.00056   0.00000   0.00060   0.00060  -2.78375
   D116       2.56559  -0.00040   0.00000  -0.00040  -0.00040   2.56519
   D117      -1.53550   0.00025   0.00000   0.00012   0.00012  -1.53538
   D118       0.50370  -0.00035   0.00000  -0.00037  -0.00037   0.50333
   D119      -3.12997  -0.00077   0.00000  -0.00080  -0.00080  -3.13077
   D120       0.02093  -0.00046   0.00000  -0.00047  -0.00047   0.02046
   D121       0.01442  -0.00010   0.00000  -0.00011  -0.00012   0.01431
   D122      -3.11786   0.00021   0.00000   0.00021   0.00021  -3.11765
         Item               Value     Threshold  Converged?
 Maximum Force            0.047571     0.000450     NO 
 RMS     Force            0.006404     0.000300     NO 
 Maximum Displacement     0.044933     0.001800     NO 
 RMS     Displacement     0.012957     0.001200     NO 
 Predicted change in Energy=-1.438804D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.108650    2.529356    0.478960
      3          6           0       -2.749886    2.153983   -0.045033
      4          6           0       -2.187509    0.937738   -0.398278
      5          7           0       -1.734778    3.096187   -0.274230
      6          6           0       -0.621941    2.464499   -0.741705
      7          7           0       -0.860854    1.138631   -0.832482
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.913243    1.612351    1.429851
     10          6           0        4.032682    0.975283    0.387536
     11          6           0        2.656368    0.861181    0.277653
     12          7           0        4.534811    0.327818   -0.753268
     13          6           0        3.500266   -0.149578   -1.502184
     14          7           0        2.332066    0.157528   -0.901790
     15          1           0       -3.561921    2.725180    2.613437
     16          1           0       -5.082777    3.513452    2.166065
     17          1           0       -3.554894    4.279978    1.729709
     18          1           0       -4.690997    1.607019    0.602200
     19          1           0       -4.631825    3.136308   -0.276898
     20          1           0       -2.646589   -0.038172   -0.381155
     21          1           0       -1.817400    4.094458   -0.112227
     22          1           0        0.297545    2.968820   -0.995664
     23          1           0        3.470137    3.089432    2.177754
     24          1           0        3.488972    1.561926    3.101227
     25          1           0        4.800086    2.732624    3.288665
     26          1           0        5.578653    0.848879    1.859219
     27          1           0        5.563720    2.357476    0.948776
     28          1           0        1.903361    1.217015    0.961126
     29          1           0        5.518551    0.231822   -0.983724
     30          1           0        3.619621   -0.687871   -2.429049
     31          8           0        0.357623   -0.414600   -3.541518
     32          1           0        0.083974   -1.257862   -3.952508
     33          1           0        0.402682    0.306186   -4.198760
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.326810   -4.325029    3.173482
     36          1           0       -2.695386   -2.521014    2.985655
     37          1           0       -3.976075   -3.772840    2.609536
     38          6           0       -2.453074   -3.549975    1.017405
     39          1           0       -3.055991   -2.828094    0.335293
     40          1           0       -2.627327   -4.604118    0.616480
     41          6           0       -0.847596   -3.142170    0.874112
     42          1           0       -0.267161   -3.842883    1.536401
     43          1           0       -0.735813   -2.097154    1.236660
     44          6           0       -0.376995   -3.228001   -0.557119
     45          8           0       -0.101027   -2.182486   -1.266005
     46          7           0       -0.245942   -4.446740   -1.111524
     47          1           0        0.076761   -4.549026   -2.068555
     48          1           0       -0.473074   -5.288212   -0.592359
     49         30           0        0.435974   -0.285592   -1.477786
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.557779   0.000000
     3  C    2.561092   1.503900   0.000000
     4  C    3.752923   2.644537   1.385749   0.000000
     5  N    3.142974   2.554185   1.403824   2.208903   0.000000
     6  C    4.375621   3.694776   2.260513   2.213582   1.362340
     7  N    4.693368   3.768578   2.284614   1.410286   2.215269
     8  C    8.270342   8.484311   7.342157   7.090551   6.549147
     9  C    9.142580   9.118094   7.822543   7.363276   7.021527
    10  C    8.546175   8.288835   6.897802   6.269744   6.180596
    11  C    7.315980   6.970568   5.568038   4.891411   4.958023
    12  N    9.457530   9.004142   7.543426   6.759261   6.870305
    13  C    8.956962   8.306457   6.818657   5.895054   6.280808
    14  N    7.632588   7.001062   5.526852   4.613980   5.056557
    15  H    1.098549   2.212070   2.837804   3.762231   3.437254
    16  H    1.094966   2.182588   3.489913   4.646798   4.163922
    17  H    1.101022   2.221642   2.884025   4.191495   2.954649
    18  H    2.188432   1.097734   2.118016   2.777830   3.424175
    19  H    2.187003   1.101555   2.135514   3.289851   2.897326
    20  H    4.251603   3.077275   2.220179   1.078633   3.266043
    21  H    3.069242   2.837053   2.153946   3.191188   1.014700
    22  H    5.204912   4.667141   3.294616   3.264607   2.160331
    23  H    7.543412   7.787015   6.671172   6.578350   5.753557
    24  H    7.854071   8.095435   7.012334   6.697655   6.405875
    25  H    9.000089   9.343519   8.273478   8.101954   7.451902
    26  H    9.949280   9.928392   8.642570   8.088106   7.942812
    27  H    9.712325   9.685299   8.375267   7.994484   7.437037
    28  H    6.380178   6.172439   4.852110   4.319861   4.277085
    29  H   10.447517  10.005055   8.540661   7.760440   7.830629
    30  H    9.648312   8.861899   7.370908   6.363128   6.901589
    31  O    7.887657   6.691690   5.336632   4.264560   5.232489
    32  H    8.452341   7.180461   5.910991   4.755297   5.982920
    33  H    8.078290   6.868454   5.532313   4.642371   5.268280
    34  C    6.993143   6.524764   6.248249   5.387220   7.293122
    35  H    7.942242   7.577467   7.246753   6.361887   8.204369
    36  H    6.097653   5.812664   5.571681   4.865378   6.565254
    37  H    7.124001   6.653917   6.608897   5.868174   7.779656
    38  C    7.090226   6.323695   5.809648   4.713200   6.808505
    39  H    6.394194   5.461777   5.005941   3.933686   6.100346
    40  H    8.131439   7.286953   6.791506   5.651137   7.802865
    41  C    7.269177   6.554146   5.701998   4.478839   6.404911
    42  H    8.100299   7.515361   6.680364   5.503187   7.320040
    43  H    6.373693   5.775356   4.875591   3.740457   5.500137
    44  C    7.872743   6.938722   5.904117   4.544951   6.474485
    45  O    7.443158   6.427083   5.226106   3.852552   5.614013
    46  N    9.128548   8.131179   7.139796   5.768103   7.733915
    47  H    9.697205   8.608774   7.550822   6.166144   8.059191
    48  H    9.624158   8.687894   7.801904   6.460605   8.484766
    49  Zn   6.638392   5.692662   4.260753   3.089425   4.194895
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350276   0.000000
     8  C    5.776204   6.130206   0.000000
     9  C    6.006669   6.219546   1.543135   0.000000
    10  C    5.015822   5.045971   2.541685   1.505876   0.000000
    11  C    3.789068   3.698680   3.061971   2.642971   1.385400
    12  N    5.581902   5.456820   3.874996   2.561102   1.404556
    13  C    4.940073   4.596450   4.778927   3.701044   2.262702
    14  N    3.751520   3.340973   4.439486   3.770349   2.285428
    15  H    4.468603   4.656959   7.686713   8.629464   8.105231
    16  H    5.427199   5.696990   9.284824  10.201794   9.627931
    17  H    4.243355   4.867313   7.965512   8.883439   8.384136
    18  H    4.370191   4.116758   9.044482   9.639837   8.749157
    19  H    4.092254   4.303442   9.232737   9.815485   8.954618
    20  H    3.239222   2.185729   7.730183   7.947014   6.799312
    21  H    2.117104   3.189147   6.751531   7.337602   6.648494
    22  H    1.079023   2.172121   5.261224   5.387745   4.454063
    23  H    5.065461   5.623578   1.097439   2.196288   2.826829
    24  H    5.699331   5.879986   1.097183   2.196494   2.829114
    25  H    6.761225   7.181289   1.094644   2.173247   3.477600
    26  H    6.915374   6.985446   2.171307   1.100008   2.138190
    27  H    6.413391   6.777434   2.172103   1.099894   2.137645
    28  H    3.291353   3.296068   2.930871   3.071706   2.218433
    29  H    6.538277   6.445307   4.333819   2.845629   2.154274
    30  H    5.547560   5.095075   5.832183   4.674996   3.296946
    31  O    4.133728   3.352027   7.659088   7.041073   5.556555
    32  H    4.966240   4.046040   8.440716   7.780086   6.278153
    33  H    4.202308   3.690706   7.962820   7.330244   5.887163
    34  C    7.196045   6.096099   9.108359   9.408292   8.526937
    35  H    8.020783   6.931692   9.249477   9.524237   8.734869
    36  H    6.561076   5.597917   8.344988   8.797525   8.015061
    37  H    7.834886   6.758302  10.106638  10.460015   9.571946
    38  C    6.528508   5.285856   8.919781   9.004573   7.933456
    39  H    5.924193   4.681584   9.083515   9.188269   8.044731
    40  H    7.472054   6.180541   9.833537   9.806439   8.691251
    41  C    5.839223   4.608459   7.545097   7.490099   6.403693
    42  H    6.715557   5.547933   7.603221   7.523796   6.559213
    43  H    4.973487   3.842823   6.669606   6.760885   5.735802
    44  C    5.700757   4.401979   7.765580   7.440676   6.164837
    45  O    4.705392   3.434399   7.238080   6.841881   5.458320
    46  N    6.931332   5.626042   8.822704   8.353942   7.067682
    47  H    7.172046   5.895459   9.190695   8.578634   7.224935
    48  H    7.755578   6.443007   9.400333   8.984403   7.777750
    49  Zn   3.037105   2.031402   6.038334   5.665904   4.243293
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208126   0.000000
    13  C    2.213960   1.363475   0.000000
    14  N    1.411165   2.214304   1.348881   0.000000
    15  H    6.899094   9.090606   8.664702   7.327260   0.000000
    16  H    8.396131  10.543660  10.027087   8.697923   1.770457
    17  H    7.237156   9.339597   8.935400   7.653475   1.788413
    18  H    7.392252   9.412182   8.637758   7.327102   2.563235
    19  H    7.655161   9.599050   8.856031   7.599960   3.109302
    20  H    5.418877   7.200342   6.249236   5.009627   4.176306
    21  H    5.533596   7.412765   6.944163   5.774157   3.513903
    22  H    3.409916   4.998806   4.498709   3.471520   5.289655
    23  H    3.039359   4.165445   4.902452   4.401689   7.054951
    24  H    3.026027   4.180183   4.911289   4.397148   7.162834
    25  H    4.142948   4.710699   5.740109   5.502923   8.389228
    26  H    3.322837   2.861153   4.076228   4.317576   9.361593
    27  H    3.337963   2.841675   4.068214   4.325269   9.283513
    28  H    1.077392   3.264099   3.238144   2.185580   5.905421
    29  H    3.190494   1.014924   2.118429   3.188404  10.080247
    30  H    3.263994   2.162739   1.078464   2.169105   9.415420
    31  O    4.636585   5.076852   3.755706   3.345731   7.943835
    32  H    5.385334   5.706090   4.347808   4.045259   8.501106
    33  H    5.042360   5.380183   4.132102   3.822908   8.244734
    34  C    7.418611   8.976320   8.262008   7.243221   6.315306
    35  H    7.753365   9.173341   8.558684   7.642400   7.179457
    36  H    6.885767   8.623870   8.009401   6.896527   5.330289
    37  H    8.420281  10.027913   9.269841   8.220088   6.511206
    38  C    6.790576   8.185542   7.304333   6.350311   6.569203
    39  H    6.800377   8.292468   7.316781   6.282951   6.023683
    40  H    7.609319   8.803205   7.866325   7.040880   7.653752
    41  C    5.353536   6.607533   5.788463   4.914477   6.694671
    42  H    5.679762   6.759902   6.088269   5.357616   7.426635
    43  H    4.601992   6.133496   5.407281   4.366742   5.756501
    44  C    5.159413   6.066973   5.040138   4.349668   7.458991
    45  O    4.387485   5.296746   4.142199   3.395329   7.149339
    46  N    6.207032   6.766118   5.714219   5.281041   8.735416
    47  H    6.436568   6.737047   5.603241   5.347840   9.384835
    48  H    6.954521   7.526260   6.559022   6.133566   9.166927
    49  Zn   3.053982   4.207334   3.067406   2.030588   6.464211
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764198   0.000000
    18  H    2.496728   3.115560   0.000000
    19  H    2.512700   2.548378   1.764947   0.000000
    20  H    5.003736   4.891542   2.802364   3.745578   0.000000
    21  H    4.023788   2.538903   3.867210   2.977609   4.223566
    22  H    6.264266   4.897763   5.412322   4.984313   4.252946
    23  H    8.563427   7.139272   8.442987   8.465773   7.331048
    24  H    8.840694   7.673651   8.553307   8.935197   7.234114
    25  H    9.977020   8.638886   9.927978  10.091439   8.752021
    26  H   10.993643   9.757607  10.374034  10.679381   8.570924
    27  H   10.778032   9.351738  10.287979  10.298446   8.655462
    28  H    7.451955   6.305951   6.615625   6.922792   4.907063
    29  H   11.535963  10.299403  10.423109  10.581388   8.191795
    30  H   10.700370   9.666874   9.139002   9.345719   6.624301
    31  O    8.809316   8.070482   6.837097   6.939833   4.376629
    32  H    9.321893   8.729067   7.193973   7.420081   4.658131
    33  H    8.993765   8.160892   7.119476   6.981179   4.898035
    34  C    7.408801   7.898547   5.787497   7.450352   4.548546
    35  H    8.369709   8.811289   6.884045   8.537551   5.578068
    36  H    6.541111   6.969192   5.167589   6.811706   4.183574
    37  H    7.383191   8.111681   5.786484   7.516505   4.965835
    38  C    7.624091   7.939115   5.636957   7.150424   3.784993
    39  H    6.904694   7.260715   4.734418   6.199365   2.909394
    40  H    8.621218   9.001490   6.545011   8.045517   4.673704
    41  C    7.993948   7.946685   6.115592   7.420546   3.800905
    42  H    8.814891   8.765126   7.081278   8.428966   4.880013
    43  H    7.158128   6.989859   5.455907   6.697678   3.241573
    44  C    8.660676   8.467489   6.582708   7.660714   3.918804
    45  O    8.309070   7.916245   6.238458   7.056630   3.443969
    46  N    9.874321   9.755889   7.703464   8.799727   5.072674
    47  H   10.466919  10.274582   8.231727   9.189406   5.532789
    48  H   10.311525  10.316970   8.170805   9.400387   5.686096
    49  Zn   7.626730   6.859992   5.847577   6.231704   3.281161
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.553530   0.000000
    23  H    5.849114   4.488928   0.000000
    24  H    6.700566   5.380434   1.785058   0.000000
    25  H    7.563847   6.219658   1.769237   1.767679   0.000000
    26  H    8.313963   6.366679   3.093118   2.533335   2.489573
    27  H    7.656616   5.646874   2.535594   3.093627   2.489769
    28  H    4.824503   3.078392   2.727804   2.685732   4.013169
    29  H    8.336405   5.894930   4.728306   4.751336   5.002350
    30  H    7.602601   5.144139   5.959279   5.971818   6.766501
    31  O    6.068144   4.234680   7.394326   7.605134   8.734523
    32  H    6.856406   5.162691   8.242886   8.324685   9.518418
    33  H    5.998293   4.166592   7.603661   8.024454   9.015891
    34  C    8.148949   8.050485   9.192967   8.188736   9.953682
    35  H    9.052245   8.801662   9.464159   8.275553  10.030772
    36  H    7.357458   7.412612   8.375170   7.411479   9.158309
    37  H    8.600131   8.758498  10.135250   9.188493  10.945469
    38  C    7.753547   7.356157   8.972879   8.110595   9.860933
    39  H    7.046709   6.828021   9.000118   8.352197  10.067867
    40  H    8.766540   8.276671   9.940189   9.033448  10.776587
    41  C    7.367643   6.492428   7.692540   6.774539   8.499387
    42  H    8.253641   7.289002   7.901628   6.765292   8.484381
    43  H    6.428482   5.631624   6.743615   5.891882   7.627821
    44  C    7.476035   6.248833   7.886058   7.160488   8.781872
    45  O    6.608870   5.173770   7.239186   6.780961   8.302062
    46  N    8.741861   7.436352   9.023441   8.234131   9.816686
    47  H    9.062278   7.597226   9.375083   8.701354  10.199609
    48  H    9.490639   8.302715   9.664748   8.732970  10.353858
    49  Zn   5.111486   3.292841   5.827513   5.805298   7.132612
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762100   0.000000
    28  H    3.801297   3.833932   0.000000
    29  H    2.909759   2.873152   4.221688   0.000000
    30  H    4.958694   4.946045   4.250580   2.557486   0.000000
    31  O    7.617315   7.412867   5.032423   5.796150   3.457296
    32  H    8.270793   8.192732   5.794738   6.369259   3.891865
    33  H    7.986507   7.572399   5.450327   6.042690   3.803777
    34  C    9.554691  10.420445   6.925836   9.845955   8.642837
    35  H    9.539022  10.576656   7.314582   9.979827   8.943003
    36  H    9.004707   9.806190   6.262591   9.529052   8.518142
    37  H   10.640305  11.460654   7.885663  10.913147   9.622836
    38  C    9.196042   9.958497   6.458009   9.047282   7.546343
    39  H    9.507868  10.077992   6.430377   9.199221   7.535644
    40  H    9.930643  10.754881   7.384545   9.607409   7.977255
    41  C    7.628603   8.447287   5.155369   7.440646   6.073753
    42  H    7.502692   8.531643   5.535763   7.511905   6.386389
    43  H    6.995653   7.720798   4.245571   7.033584   5.864580
    44  C    7.611135   8.292006   5.221423   6.849075   5.092084
    45  O    7.156463   7.589853   4.531478   6.122763   4.174897
    46  N    8.413964   9.181196   6.402617   7.425271   5.550454
    47  H    8.650757   9.322595   6.764811   7.324374   5.252650
    48  H    8.960888   9.862785   7.097798   8.156195   6.425474
    49  Zn   6.234563   6.258417   3.218594   5.132680   3.346989
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977183   0.000000
    33  H    0.976489   1.615073   0.000000
    34  C    7.535771   7.459554   8.396096   0.000000
    35  H    8.221244   8.123985   9.124047   1.165327   0.000000
    36  H    7.507451   7.580138   8.319068   1.155017   1.850838
    37  H    8.239793   8.116005   9.064484   1.125504   1.828393
    38  C    6.205994   6.032448   7.087573   1.540334   2.294629
    39  H    5.701524   5.541683   6.507209   2.287485   3.290568
    40  H    6.614449   6.278872   7.515223   2.170219   2.589684
    41  C    5.328225   5.264475   6.260063   2.632057   2.978982
    42  H    6.158632   6.077315   7.110242   2.797552   2.674818
    43  H    5.182429   5.320143   6.051116   2.880395   3.353503
    44  C    4.166716   3.952544   5.134192   3.961552   4.350015
    45  O    2.917831   2.847183   3.879209   4.873895   5.408664
    46  N    4.746295   4.283571   5.704564   4.556008   4.765092
    47  H    4.397952   3.792241   5.311976   5.529766   5.771159
    48  H    5.756708   5.276800   6.713447   4.283550   4.306462
    49  Zn   2.069244   2.682062   2.784781   6.120339   6.751616
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.829946   0.000000
    38  C    2.234163   2.214517   0.000000
    39  H    2.692351   2.628932   1.161851   0.000000
    40  H    3.155463   2.546060   1.141194   1.848535   0.000000
    41  C    2.873809   3.632743   1.662648   2.294772   2.317565
    42  H    3.121530   3.861679   2.265694   3.201567   2.645017
    43  H    2.660558   3.897694   2.260033   2.594217   3.201144
    44  C    4.292553   4.824721   2.625432   2.851902   2.887045
    45  O    4.992185   5.706579   3.551916   3.422393   3.973694
    46  N    5.147336   5.311716   3.194989   3.551010   2.946482
    47  H    6.110865   6.237987   4.113552   4.307462   3.811107
    48  H    5.039667   4.981918   3.087589   3.685672   2.563217
    49  Zn   5.892778   6.952214   5.022825   4.684591   5.693806
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.125402   0.000000
    43  H    1.111754   1.832226   0.000000
    44  C    1.509057   2.184713   2.150630   0.000000
    45  O    2.461394   3.261595   2.583325   1.292973   0.000000
    46  N    2.450844   2.715990   3.357752   1.345312   2.274140
    47  H    3.390128   3.689530   4.194806   2.058019   2.505236
    48  H    2.626080   2.581278   3.687437   2.062751   3.199649
    49  Zn   3.916506   4.715299   3.467428   3.188466   1.982783
                   46         47         48         49
    46  N    0.000000
    47  H    1.015139   0.000000
    48  H    1.014493   1.740077   0.000000
    49  Zn   4.232530   4.319133   5.161061   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.599258   -4.392010    0.994104
      2          6           0        3.695484   -3.402770   -0.205404
      3          6           0        2.403914   -2.691996   -0.502659
      4          6           0        2.073840   -1.348695   -0.585697
      5          7           0        1.203741   -3.371005   -0.765820
      6          6           0        0.208706   -2.468830   -0.993758
      7          7           0        0.703777   -1.216638   -0.892935
      8          6           0       -4.112587   -2.021834    2.812967
      9          6           0       -4.847614   -1.014305    1.904183
     10          6           0       -3.941838   -0.372375    0.886755
     11          6           0       -2.584211   -0.497966    0.640973
     12          7           0       -4.391216    0.554624   -0.067975
     13          6           0       -3.344231    0.960134   -0.841569
     14          7           0       -2.218706    0.336720   -0.436567
     15          1           0        3.291956   -3.880472    1.916440
     16          1           0        4.580636   -4.842382    1.175797
     17          1           0        2.899202   -5.218594    0.796799
     18          1           0        4.460844   -2.643122   -0.000026
     19          1           0        4.022745   -3.947772   -1.105013
     20          1           0        2.721331   -0.495010   -0.461494
     21          1           0        1.094632   -4.379724   -0.779859
     22          1           0       -0.811234   -2.738351   -1.220413
     23          1           0       -3.679546   -2.845296    2.230938
     24          1           0       -3.314408   -1.535981    3.388003
     25          1           0       -4.816705   -2.456737    3.529433
     26          1           0       -5.307890   -0.232060    2.525678
     27          1           0       -5.671961   -1.524777    1.384919
     28          1           0       -1.867174   -1.106435    1.166707
     29          1           0       -5.350141    0.872301   -0.166031
     30          1           0       -3.425183    1.671468   -1.648127
     31          8           0       -0.385617    1.004699   -3.154564
     32          1           0        0.019922    1.843071   -3.450464
     33          1           0       -0.628184    0.437396   -3.911438
     34          6           0        3.889557    2.327737    2.908464
     35          1           0        3.562173    3.053049    3.759774
     36          1           0        3.540758    1.277267    3.238487
     37          1           0        5.014819    2.316500    2.928909
     38          6           0        3.356560    2.675564    1.505767
     39          1           0        3.744183    1.991302    0.650530
     40          1           0        3.708700    3.734160    1.265565
     41          6           0        1.695525    2.606504    1.481495
     42          1           0        1.323970    3.269776    2.311283
     43          1           0        1.403152    1.552124    1.678468
     44          6           0        1.139811    3.038538    0.146662
     45          8           0        0.601868    2.210105   -0.687662
     46          7           0        1.215189    4.340851   -0.182221
     47          1           0        0.844878    4.674575   -1.066533
     48          1           0        1.648961    5.016067    0.438360
     49         30           0       -0.324099    0.517373   -1.144465
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2009806      0.1597610      0.1205429
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.3823220961 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12358 LenP2D=   47320.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000274    0.000677    0.000849 Ang=  -0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.07733586     A.U. after   10 cycles
            NFock= 10  Conv=0.55D-08     -V/T= 1.9600
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12358 LenP2D=   47320.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000124855    0.000708706    0.001233318
      3        6           0.000308741    0.000491402    0.000595037
      4        6          -0.000112655    0.000108512   -0.000672783
      5        7           0.000045600   -0.000219662   -0.000125765
      6        6           0.000365907    0.000237549   -0.000161939
      7        7           0.000041785   -0.000536669    0.000289668
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000105166   -0.000054485   -0.000209730
     10        6          -0.000038475    0.000006292    0.000124206
     11        6           0.000203356   -0.000319085    0.000181715
     12        7           0.000111824   -0.000018479    0.000019050
     13        6           0.000015503   -0.000123235    0.000096248
     14        7          -0.000553845    0.000252560   -0.000451952
     15        1           0.000054460    0.001085525   -0.001639086
     16        1          -0.000131438    0.000139083   -0.000242416
     17        1          -0.000342111   -0.002039664    0.000310776
     18        1           0.000227991    0.001849099   -0.000095337
     19        1          -0.000193335   -0.001020362    0.001526490
     20        1           0.000271176    0.000535226    0.000196538
     21        1          -0.000225794   -0.000250789    0.000088650
     22        1          -0.000105096   -0.000382238    0.000088611
     23        1           0.000171408   -0.000132711    0.000197895
     24        1           0.000021133    0.000157294   -0.000010945
     25        1          -0.000179527    0.000035468   -0.000122011
     26        1          -0.000151382    0.000125465   -0.000247416
     27        1          -0.000014223   -0.000181325    0.000036246
     28        1          -0.000038810   -0.000002158   -0.000091669
     29        1          -0.000008136   -0.000023410   -0.000033090
     30        1           0.000059305    0.000095778    0.000055496
     31        8          -0.000524226   -0.000363853    0.000200519
     32        1           0.000157158    0.000062964   -0.000123947
     33        1           0.000196962    0.000014621    0.000072528
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.013803782    0.022294812   -0.026722715
     36        1          -0.005608522   -0.027109608   -0.012355270
     37        1           0.016876373    0.003589823   -0.003458540
     38        6           0.013052985   -0.004495761   -0.023776819
     39        1           0.015022486   -0.020310072    0.024676142
     40        1           0.006780317    0.023205864    0.003585920
     41        6          -0.025991148   -0.008632688    0.013411622
     42        1          -0.008035133    0.012110119   -0.010615201
     43        1           0.000381607   -0.011785148   -0.002144672
     44        6           0.003174869   -0.000969447    0.001637352
     45        8          -0.000631110    0.000647242    0.000088761
     46        7          -0.000557313    0.000018506   -0.000229158
     47        1          -0.000586117   -0.000263032    0.000065157
     48        1           0.000344494    0.000294192   -0.000338967
     49       30           0.000272815   -0.000015314    0.000550487
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.027109608 RMS     0.006733880

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.036812598 RMS     0.005361704
 Search for a local minimum.
 Step number  56 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   56   46
 ITU=  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01283180 RMS(Int)=  0.00002497
 Iteration  2 RMS(Cart)=  0.00004127 RMS(Int)=  0.00000315
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000315
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604   0.00004   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00104   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00147   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00015   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00039   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00008   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00046   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.01183   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.03593   0.00000   0.00000   0.00000   4.72041
    R1        2.94378  -0.00357   0.00000  -0.00487  -0.00487   2.93890
    R2        2.07596  -0.00172   0.00000  -0.00234  -0.00234   2.07361
    R3        2.06919   0.00007   0.00000   0.00010   0.00010   2.06929
    R4        2.08063  -0.00199   0.00000  -0.00270  -0.00270   2.07793
    R5        2.84196   0.00006   0.00000   0.00009   0.00009   2.84204
    R6        2.07442  -0.00169   0.00000  -0.00229  -0.00229   2.07213
    R7        2.08164  -0.00152   0.00000  -0.00206  -0.00206   2.07958
    R8        2.61869  -0.00022   0.00000  -0.00037  -0.00037   2.61832
    R9        2.65284  -0.00026   0.00000  -0.00033  -0.00033   2.65252
   R10        2.66505  -0.00035   0.00000  -0.00050  -0.00050   2.66455
   R11        2.03832  -0.00060   0.00000  -0.00081  -0.00081   2.03751
   R12        2.57445   0.00018   0.00000   0.00030   0.00030   2.57474
   R13        1.91750  -0.00021   0.00000  -0.00029  -0.00029   1.91721
   R14        2.55165  -0.00016   0.00000  -0.00021  -0.00021   2.55144
   R15        2.03906  -0.00029   0.00000  -0.00039  -0.00039   2.03867
   R16        3.83879  -0.00044   0.00000  -0.00062  -0.00062   3.83817
   R17        2.91610   0.00022   0.00000   0.00029   0.00029   2.91640
   R18        2.07386  -0.00027   0.00000  -0.00036  -0.00036   2.07350
   R19        2.07337  -0.00012   0.00000  -0.00016  -0.00016   2.07321
   R20        2.06858  -0.00018   0.00000  -0.00024  -0.00024   2.06833
   R21        2.84569  -0.00012   0.00000  -0.00019  -0.00019   2.84550
   R22        2.07871  -0.00028   0.00000  -0.00037  -0.00037   2.07834
   R23        2.07850  -0.00015   0.00000  -0.00020  -0.00020   2.07830
   R24        2.61803   0.00010   0.00000   0.00008   0.00008   2.61810
   R25        2.65423  -0.00007   0.00000  -0.00007  -0.00007   2.65415
   R26        2.66672   0.00014   0.00000   0.00015   0.00015   2.66686
   R27        2.03598  -0.00003   0.00000  -0.00004  -0.00004   2.03593
   R28        2.57659  -0.00020   0.00000  -0.00024  -0.00024   2.57636
   R29        1.91793   0.00000   0.00000   0.00000   0.00000   1.91793
   R30        2.54902   0.00001   0.00000   0.00001   0.00001   2.54903
   R31        2.03800  -0.00009   0.00000  -0.00012  -0.00012   2.03788
   R32        3.83726  -0.00039   0.00000  -0.00057  -0.00057   3.83668
   R33        1.84661  -0.00005   0.00000  -0.00006  -0.00006   1.84655
   R34        1.84530  -0.00003   0.00000  -0.00004  -0.00004   1.84526
   R35        3.91030  -0.00012   0.00000  -0.00017  -0.00017   3.91014
   R36        2.20215  -0.03681   0.00000  -0.05000  -0.05000   2.15215
   R37        2.18267  -0.03030   0.00000  -0.04116  -0.04116   2.14151
   R38        2.12690  -0.01751   0.00000  -0.02378  -0.02378   2.10311
   R39        2.91081  -0.00553   0.00000  -0.00753  -0.00753   2.90328
   R40        2.19558  -0.03490   0.00000  -0.04740  -0.04740   2.14817
   R41        2.15654  -0.02373   0.00000  -0.03223  -0.03223   2.12431
   R42        3.14195  -0.03316   0.00000  -0.04510  -0.04510   3.09685
   R43        2.12670  -0.01793   0.00000  -0.02435  -0.02435   2.10235
   R44        2.10091  -0.01174   0.00000  -0.01594  -0.01594   2.08497
   R45        2.85170  -0.00080   0.00000  -0.00109  -0.00109   2.85061
   R46        2.44337  -0.00013   0.00000  -0.00027  -0.00027   2.44310
   R47        2.54227   0.00008   0.00000   0.00011   0.00011   2.54239
   R48        3.74692  -0.00040   0.00000  -0.00064  -0.00064   3.74628
   R49        1.91834  -0.00022   0.00000  -0.00030  -0.00030   1.91804
   R50        1.91711  -0.00049   0.00000  -0.00067  -0.00067   1.91644
    A1        1.94773  -0.00041   0.00000  -0.00055  -0.00055   1.94718
    A2        1.91092   0.00002   0.00000   0.00003   0.00003   1.91095
    A3        1.95847  -0.00006   0.00000  -0.00008  -0.00008   1.95839
    A4        1.87856   0.00055   0.00000   0.00074   0.00074   1.87930
    A5        1.89882  -0.00025   0.00000  -0.00035  -0.00035   1.89848
    A6        1.86587   0.00021   0.00000   0.00028   0.00028   1.86615
    A7        1.98152  -0.00070   0.00000  -0.00093  -0.00094   1.98059
    A8        1.91607  -0.00018   0.00000  -0.00027  -0.00027   1.91581
    A9        1.91029  -0.00014   0.00000  -0.00017  -0.00017   1.91012
   A10        1.88462   0.00060   0.00000   0.00081   0.00081   1.88544
   A11        1.90451   0.00084   0.00000   0.00113   0.00113   1.90565
   A12        1.86297  -0.00040   0.00000  -0.00053  -0.00053   1.86244
   A13        2.31115  -0.00030   0.00000  -0.00049  -0.00049   2.31066
   A14        2.14442   0.00046   0.00000   0.00072   0.00072   2.14514
   A15        1.82761  -0.00016   0.00000  -0.00023  -0.00023   1.82738
   A16        1.91264   0.00026   0.00000   0.00039   0.00039   1.91303
   A17        2.23613  -0.00019   0.00000  -0.00027  -0.00027   2.23586
   A18        2.13429  -0.00007   0.00000  -0.00012  -0.00012   2.13417
   A19        1.91292   0.00008   0.00000   0.00010   0.00010   1.91302
   A20        2.18384  -0.00030   0.00000  -0.00041  -0.00041   2.18343
   A21        2.18642   0.00022   0.00000   0.00030   0.00030   2.18672
   A22        1.91116  -0.00013   0.00000  -0.00020  -0.00020   1.91097
   A23        2.16534   0.00034   0.00000   0.00047   0.00047   2.16581
   A24        2.20668  -0.00021   0.00000  -0.00027  -0.00027   2.20641
   A25        1.86045  -0.00005   0.00000  -0.00006  -0.00006   1.86039
   A26        2.21238   0.00038   0.00000   0.00032   0.00032   2.21270
   A27        2.21034  -0.00032   0.00000  -0.00026  -0.00026   2.21008
   A28        1.94500   0.00009   0.00000   0.00012   0.00012   1.94512
   A29        1.94555   0.00012   0.00000   0.00017   0.00017   1.94572
   A30        1.91609   0.00007   0.00000   0.00009   0.00009   1.91619
   A31        1.89987  -0.00010   0.00000  -0.00013  -0.00013   1.89974
   A32        1.87846  -0.00014   0.00000  -0.00019  -0.00019   1.87827
   A33        1.87637  -0.00006   0.00000  -0.00009  -0.00009   1.87628
   A34        1.97112   0.00080   0.00000   0.00101   0.00101   1.97213
   A35        1.90803   0.00005   0.00000   0.00007   0.00007   1.90809
   A36        1.90922  -0.00032   0.00000  -0.00040  -0.00040   1.90882
   A37        1.90739  -0.00037   0.00000  -0.00047  -0.00047   1.90691
   A38        1.90676  -0.00025   0.00000  -0.00032  -0.00032   1.90644
   A39        1.85790   0.00005   0.00000   0.00006   0.00006   1.85796
   A40        2.30589   0.00061   0.00000   0.00074   0.00074   2.30663
   A41        2.15096  -0.00062   0.00000  -0.00076  -0.00076   2.15020
   A42        1.82634   0.00001   0.00000   0.00002   0.00002   1.82636
   A43        1.91311  -0.00005   0.00000  -0.00006  -0.00006   1.91305
   A44        2.23549   0.00011   0.00000   0.00015   0.00015   2.23563
   A45        2.13445  -0.00005   0.00000  -0.00008  -0.00008   2.13436
   A46        1.91375   0.00002   0.00000   0.00001   0.00001   1.91376
   A47        2.18284   0.00003   0.00000   0.00005   0.00005   2.18289
   A48        2.18659  -0.00005   0.00000  -0.00006  -0.00006   2.18653
   A49        1.91020   0.00012   0.00000   0.00014   0.00014   1.91033
   A50        2.16862  -0.00013   0.00000  -0.00017  -0.00017   2.16846
   A51        2.20436   0.00001   0.00000   0.00003   0.00003   2.20439
   A52        1.86138  -0.00009   0.00000  -0.00011  -0.00011   1.86127
   A53        2.16577   0.00049   0.00000   0.00052   0.00053   2.16629
   A54        2.25589  -0.00039   0.00000  -0.00041  -0.00041   2.25548
   A55        1.94638  -0.00004   0.00000  -0.00005  -0.00005   1.94633
   A56        2.07587   0.00025   0.00000   0.00034   0.00034   2.07621
   A57        2.24402  -0.00019   0.00000  -0.00025  -0.00025   2.24376
   A58        1.84678   0.00351   0.00000   0.00477   0.00478   1.85157
   A59        1.84816   0.00504   0.00000   0.00684   0.00682   1.85498
   A60        2.01252  -0.01030   0.00000  -0.01399  -0.01400   1.99852
   A61        1.86257  -0.00015   0.00000  -0.00020  -0.00020   1.86236
   A62        1.94022   0.00350   0.00000   0.00475   0.00475   1.94497
   A63        1.94416  -0.00076   0.00000  -0.00104  -0.00105   1.94311
   A64        2.00633  -0.00653   0.00000  -0.00886  -0.00885   1.99747
   A65        1.86959   0.00530   0.00000   0.00727   0.00728   1.87687
   A66        1.92795   0.00232   0.00000   0.00303   0.00303   1.93098
   A67        1.86338   0.00036   0.00000   0.00047   0.00048   1.86387
   A68        1.87349   0.00298   0.00000   0.00409   0.00410   1.87759
   A69        1.92168  -0.00476   0.00000  -0.00643  -0.00645   1.91524
   A70        1.86982   0.00098   0.00000   0.00133   0.00133   1.87115
   A71        1.87500   0.00082   0.00000   0.00104   0.00104   1.87604
   A72        1.94864  -0.00051   0.00000  -0.00053  -0.00053   1.94811
   A73        1.91930  -0.00120   0.00000  -0.00161  -0.00162   1.91768
   A74        1.94109  -0.00071   0.00000  -0.00098  -0.00098   1.94011
   A75        1.90858   0.00063   0.00000   0.00079   0.00079   1.90937
   A76        2.14189   0.00065   0.00000   0.00046   0.00046   2.14235
   A77        2.06321  -0.00023   0.00000  -0.00012  -0.00012   2.06309
   A78        2.07808  -0.00042   0.00000  -0.00034  -0.00034   2.07774
   A79        2.10686   0.00027   0.00000   0.00037   0.00037   2.10724
   A80        2.11614   0.00004   0.00000   0.00006   0.00006   2.11620
   A81        2.06014  -0.00032   0.00000  -0.00044  -0.00044   2.05971
   A82        1.93157  -0.00061   0.00000  -0.00069  -0.00069   1.93088
   A83        1.91384   0.00049   0.00000   0.00064   0.00064   1.91449
   A84        2.05320   0.00008   0.00000  -0.00005  -0.00005   2.05314
   A85        1.90908  -0.00015   0.00000  -0.00022  -0.00022   1.90885
   A86        2.01680   0.00094   0.00000   0.00120   0.00120   2.01800
   A87        1.60743  -0.00076   0.00000  -0.00090  -0.00090   1.60653
   A88        2.78364   0.00154   0.00000   0.00173   0.00173   2.78537
   A89        3.51717  -0.00150   0.00000  -0.00149  -0.00149   3.51568
    D1       -1.02663   0.00049   0.00000   0.00067   0.00067  -1.02596
    D2        1.08455   0.00065   0.00000   0.00088   0.00088   1.08543
    D3        3.12397  -0.00001   0.00000  -0.00002  -0.00002   3.12395
    D4       -3.10457   0.00005   0.00000   0.00007   0.00007  -3.10450
    D5       -0.99339   0.00021   0.00000   0.00028   0.00028  -0.99311
    D6        1.04603  -0.00045   0.00000  -0.00062  -0.00062   1.04541
    D7        1.10977  -0.00019   0.00000  -0.00025  -0.00025   1.10952
    D8       -3.06224  -0.00002   0.00000  -0.00003  -0.00003  -3.06227
    D9       -1.02281  -0.00069   0.00000  -0.00094  -0.00094  -1.02375
   D10        2.16278  -0.00012   0.00000  -0.00020  -0.00020   2.16258
   D11       -0.97476  -0.00007   0.00000  -0.00012  -0.00012  -0.97488
   D12        0.03402   0.00013   0.00000   0.00017   0.00017   0.03419
   D13       -3.10351   0.00019   0.00000   0.00025   0.00025  -3.10327
   D14       -1.98462  -0.00017   0.00000  -0.00023  -0.00024  -1.98486
   D15        1.16103  -0.00011   0.00000  -0.00015  -0.00016   1.16087
   D16       -3.13844   0.00020   0.00000   0.00028   0.00028  -3.13816
   D17        0.02006  -0.00006   0.00000  -0.00009  -0.00009   0.01997
   D18       -0.00037   0.00015   0.00000   0.00021   0.00021  -0.00016
   D19       -3.12506  -0.00011   0.00000  -0.00016  -0.00016  -3.12522
   D20        3.13815  -0.00014   0.00000  -0.00018  -0.00018   3.13797
   D21        0.00077  -0.00004   0.00000  -0.00005  -0.00005   0.00072
   D22       -0.00034  -0.00009   0.00000  -0.00012  -0.00012  -0.00047
   D23       -3.13773   0.00001   0.00000   0.00001   0.00001  -3.13772
   D24        0.00095  -0.00016   0.00000  -0.00023  -0.00023   0.00072
   D25       -3.13573  -0.00018   0.00000  -0.00026  -0.00026  -3.13598
   D26        3.12681   0.00009   0.00000   0.00012   0.00012   3.12693
   D27       -0.00986   0.00007   0.00000   0.00009   0.00009  -0.00978
   D28        0.00096  -0.00001   0.00000  -0.00002  -0.00002   0.00095
   D29        3.14054   0.00012   0.00000   0.00016   0.00016   3.14070
   D30        3.13834  -0.00011   0.00000  -0.00015  -0.00015   3.13819
   D31       -0.00527   0.00001   0.00000   0.00002   0.00002  -0.00525
   D32       -0.00116   0.00010   0.00000   0.00015   0.00015  -0.00101
   D33        3.13552   0.00012   0.00000   0.00018   0.00018   3.13570
   D34       -3.14067  -0.00002   0.00000  -0.00003  -0.00003  -3.14071
   D35       -0.00399  -0.00001   0.00000   0.00000   0.00000  -0.00399
   D36       -2.52349  -0.00044   0.00000  -0.00055  -0.00055  -2.52403
   D37        1.65209  -0.00018   0.00000  -0.00025  -0.00025   1.65184
   D38       -0.15175   0.00041   0.00000   0.00048   0.00048  -0.15127
   D39        0.62398  -0.00046   0.00000  -0.00058  -0.00058   0.62340
   D40       -1.48363  -0.00020   0.00000  -0.00028  -0.00028  -1.48391
   D41        2.99572   0.00039   0.00000   0.00045   0.00045   2.99616
   D42       -1.06107   0.00001   0.00000   0.00000   0.00000  -1.06107
   D43        3.09459  -0.00009   0.00000  -0.00012  -0.00012   3.09448
   D44        1.06650  -0.00001   0.00000  -0.00001  -0.00001   1.06649
   D45        1.06545   0.00003   0.00000   0.00004   0.00004   1.06549
   D46       -1.06207  -0.00007   0.00000  -0.00008  -0.00008  -1.06215
   D47       -3.09016   0.00002   0.00000   0.00003   0.00003  -3.09014
   D48       -3.14053   0.00008   0.00000   0.00010   0.00010  -3.14043
   D49        1.01514  -0.00002   0.00000  -0.00002  -0.00002   1.01512
   D50       -1.01295   0.00007   0.00000   0.00009   0.00009  -1.01287
   D51       -0.02825  -0.00022   0.00000  -0.00027  -0.00027  -0.02852
   D52        3.11615  -0.00036   0.00000  -0.00044  -0.00044   3.11571
   D53        2.09963   0.00012   0.00000   0.00015   0.00015   2.09978
   D54       -1.03915  -0.00002   0.00000  -0.00002  -0.00002  -1.03917
   D55       -2.15720  -0.00017   0.00000  -0.00022  -0.00022  -2.15742
   D56        0.98720  -0.00030   0.00000  -0.00039  -0.00039   0.98681
   D57       -3.13681  -0.00046   0.00000  -0.00057  -0.00057  -3.13738
   D58       -0.01351  -0.00004   0.00000  -0.00006  -0.00006  -0.01356
   D59        0.00236  -0.00034   0.00000  -0.00042  -0.00042   0.00193
   D60        3.12566   0.00007   0.00000   0.00009   0.00009   3.12575
   D61        3.13755   0.00039   0.00000   0.00048   0.00048   3.13803
   D62       -0.00502   0.00013   0.00000   0.00017   0.00017  -0.00485
   D63       -0.00189   0.00028   0.00000   0.00035   0.00035  -0.00154
   D64        3.13873   0.00003   0.00000   0.00003   0.00003   3.13876
   D65       -0.00200   0.00028   0.00000   0.00035   0.00035  -0.00165
   D66        3.12272   0.00045   0.00000   0.00054   0.00054   3.12326
   D67       -3.12657  -0.00011   0.00000  -0.00013  -0.00013  -3.12670
   D68       -0.00184   0.00006   0.00000   0.00006   0.00006  -0.00178
   D69        0.00070  -0.00011   0.00000  -0.00014  -0.00014   0.00056
   D70       -3.14045  -0.00024   0.00000  -0.00029  -0.00030  -3.14075
   D71       -3.13991   0.00014   0.00000   0.00017   0.00017  -3.13973
   D72        0.00212   0.00002   0.00000   0.00002   0.00002   0.00214
   D73        0.00078  -0.00010   0.00000  -0.00013  -0.00013   0.00065
   D74       -3.12278  -0.00029   0.00000  -0.00034  -0.00034  -3.12312
   D75       -3.14126   0.00003   0.00000   0.00003   0.00003  -3.14123
   D76        0.01837  -0.00016   0.00000  -0.00018  -0.00018   0.01819
   D77        0.53587  -0.00029   0.00000  -0.00040  -0.00040   0.53546
   D78        2.64630  -0.00017   0.00000  -0.00018  -0.00018   2.64612
   D79       -1.85323  -0.00073   0.00000  -0.00083  -0.00083  -1.85407
   D80       -2.62660  -0.00008   0.00000  -0.00016  -0.00016  -2.62676
   D81       -0.51616   0.00004   0.00000   0.00006   0.00006  -0.51610
   D82        1.26749  -0.00052   0.00000  -0.00059  -0.00059   1.26689
   D83       -2.07353  -0.00022   0.00000  -0.00020  -0.00020  -2.07373
   D84        2.08847   0.00033   0.00000   0.00039   0.00039   2.08886
   D85        0.02784  -0.00034   0.00000  -0.00048  -0.00049   0.02735
   D86        0.85353  -0.00005   0.00000   0.00003   0.00003   0.85356
   D87       -1.26765   0.00050   0.00000   0.00061   0.00061  -1.26703
   D88        2.95490  -0.00017   0.00000  -0.00026  -0.00026   2.95465
   D89        3.07270  -0.00064   0.00000  -0.00085  -0.00084   3.07185
   D90        1.00556  -0.00085   0.00000  -0.00116  -0.00114   1.00442
   D91       -1.08748   0.00036   0.00000   0.00048   0.00048  -1.08700
   D92       -1.10876  -0.00077   0.00000  -0.00103  -0.00103  -1.10979
   D93        3.10729  -0.00098   0.00000  -0.00134  -0.00133   3.10596
   D94        1.01425   0.00023   0.00000   0.00030   0.00029   1.01454
   D95        0.96607   0.00085   0.00000   0.00117   0.00116   0.96724
   D96       -1.10106   0.00064   0.00000   0.00086   0.00087  -1.10019
   D97        3.08908   0.00185   0.00000   0.00250   0.00249   3.09157
   D98        0.94131   0.00331   0.00000   0.00450   0.00450   0.94581
   D99       -1.12028   0.00377   0.00000   0.00516   0.00516  -1.11513
   D100       3.07046   0.00277   0.00000   0.00384   0.00384   3.07429
   D101       3.14104  -0.00130   0.00000  -0.00179  -0.00179   3.13925
   D102       1.07945  -0.00083   0.00000  -0.00113  -0.00113   1.07832
   D103      -1.01300  -0.00183   0.00000  -0.00245  -0.00245  -1.01544
   D104      -1.12010  -0.00171   0.00000  -0.00233  -0.00232  -1.12243
   D105       3.10149  -0.00124   0.00000  -0.00167  -0.00167   3.09982
   D106       1.00904  -0.00224   0.00000  -0.00299  -0.00298   1.00606
   D107       1.89927  -0.00008   0.00000  -0.00018  -0.00018   1.89909
   D108      -1.23871   0.00059   0.00000   0.00071   0.00071  -1.23800
   D109      -2.29635   0.00035   0.00000   0.00049   0.00049  -2.29586
   D110       0.84886   0.00102   0.00000   0.00137   0.00137   0.85023
   D111      -0.17330  -0.00120   0.00000  -0.00165  -0.00165  -0.17495
   D112       2.97191  -0.00053   0.00000  -0.00076  -0.00076   2.97115
   D113      -0.72189   0.00049   0.00000   0.00067   0.00068  -0.72121
   D114       1.46073   0.00109   0.00000   0.00133   0.00134   1.46207
   D115      -2.78375   0.00055   0.00000   0.00074   0.00074  -2.78301
   D116       2.56519  -0.00040   0.00000  -0.00053  -0.00053   2.56466
   D117      -1.53538   0.00020   0.00000   0.00013   0.00013  -1.53525
   D118       0.50333  -0.00034   0.00000  -0.00047  -0.00047   0.50286
   D119      -3.13077  -0.00075   0.00000  -0.00101  -0.00101  -3.13177
   D120       0.02046  -0.00048   0.00000  -0.00065  -0.00065   0.01982
   D121       0.01431  -0.00011   0.00000  -0.00016  -0.00016   0.01415
   D122      -3.11765   0.00016   0.00000   0.00020   0.00020  -3.11745
         Item               Value     Threshold  Converged?
 Maximum Force            0.036813     0.000450     NO 
 RMS     Force            0.004923     0.000300     NO 
 Maximum Displacement     0.044434     0.001800     NO 
 RMS     Displacement     0.012826     0.001200     NO 
 Predicted change in Energy=-7.142256D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.111152    2.528076    0.482769
      3          6           0       -2.752863    2.150190   -0.040782
      4          6           0       -2.192451    0.932473   -0.391304
      5          7           0       -1.736358    3.090010   -0.272506
      6          6           0       -0.624484    2.455354   -0.738708
      7          7           0       -0.865724    1.129791   -0.826068
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.909695    1.606308    1.430753
     10          6           0        4.027061    0.966308    0.392142
     11          6           0        2.650544    0.852821    0.283680
     12          7           0        4.527887    0.314344   -0.746623
     13          6           0        3.492552   -0.164598   -1.493224
     14          7           0        2.324897    0.145554   -0.893323
     15          1           0       -3.561886    2.726428    2.612608
     16          1           0       -5.082149    3.515650    2.166787
     17          1           0       -3.553926    4.277617    1.727378
     18          1           0       -4.694374    1.608073    0.608502
     19          1           0       -4.634298    3.133592   -0.272671
     20          1           0       -2.652981   -0.042230   -0.371577
     21          1           0       -1.817618    4.088599   -0.112759
     22          1           0        0.295820    2.957043   -0.994034
     23          1           0        3.470860    3.088953    2.176103
     24          1           0        3.488802    1.565405    3.105512
     25          1           0        4.802266    2.734312    3.285354
     26          1           0        5.574608    0.843537    1.861627
     27          1           0        5.560298    2.348556    0.945658
     28          1           0        1.898203    1.211700    0.966257
     29          1           0        5.511383    0.216743   -0.977456
     30          1           0        3.611024   -0.705995   -2.418318
     31          8           0        0.350626   -0.433103   -3.531017
     32          1           0        0.076107   -1.277153   -3.939722
     33          1           0        0.396869    0.285713   -4.190301
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.334607   -4.310492    3.150775
     36          1           0       -2.703934   -2.541083    2.979664
     37          1           0       -3.964032   -3.772664    2.601181
     38          6           0       -2.445162   -3.553585    1.023852
     39          1           0       -3.037350   -2.847000    0.358807
     40          1           0       -2.610047   -4.591014    0.623554
     41          6           0       -0.862175   -3.152512    0.886369
     42          1           0       -0.288945   -3.845669    1.541066
     43          1           0       -0.750069   -2.116195    1.248014
     44          6           0       -0.389337   -3.238084   -0.543530
     45          8           0       -0.111509   -2.192942   -1.251981
     46          7           0       -0.258984   -4.456788   -1.098325
     47          1           0        0.064359   -4.559372   -2.054940
     48          1           0       -0.487574   -5.297965   -0.580019
     49         30           0        0.428707   -0.297767   -1.467770
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555201   0.000000
     3  C    2.558173   1.503945   0.000000
     4  C    3.749656   2.644119   1.385555   0.000000
     5  N    3.141073   2.554575   1.403652   2.208415   0.000000
     6  C    4.373635   3.695152   2.260580   2.213227   1.362496
     7  N    4.690510   3.768429   2.284553   1.410020   2.215150
     8  C    8.270342   8.485764   7.343501   7.093037   6.549051
     9  C    9.140181   9.117237   7.821510   7.363044   7.019437
    10  C    8.542532   8.287210   6.896113   6.268753   6.178096
    11  C    7.312159   6.968978   5.566440   4.890455   4.955731
    12  N    9.453682   9.002500   7.541742   6.758053   6.868033
    13  C    8.952935   8.304899   6.817114   5.893814   6.278864
    14  N    7.628513   6.999483   5.525309   4.612775   5.054604
    15  H    1.097310   2.208450   2.833204   3.757275   3.433456
    16  H    1.095019   2.180379   3.487608   4.644027   4.162407
    17  H    1.099594   2.218207   2.879936   4.187173   2.951864
    18  H    2.185064   1.096523   2.117764   2.777709   3.423765
    19  H    2.183798   1.100464   2.135568   3.289623   2.898268
    20  H    4.247708   3.076141   2.219484   1.078204   3.265109
    21  H    3.067923   2.837284   2.153437   3.190489   1.014546
    22  H    5.203363   4.667586   3.294567   3.263994   2.160563
    23  H    7.544071   7.789022   6.673124   6.581419   5.754200
    24  H    7.853831   8.097210   7.014237   6.701116   6.406070
    25  H    9.001591   9.345910   8.275527   8.104967   7.452416
    26  H    9.946692   9.927380   8.641370   8.087695   7.940491
    27  H    9.710093   9.684184   8.373831   7.993614   7.434707
    28  H    6.376404   6.170814   4.850495   4.319072   4.274648
    29  H   10.443711  10.003384   8.538931   7.759181   7.828306
    30  H    9.644264   8.860447   7.369500   6.361893   6.899903
    31  O    7.885352   6.692273   5.337302   4.264954   5.233136
    32  H    8.450194   7.181318   5.911979   4.756056   5.983779
    33  H    8.076406   6.869354   5.533137   4.642764   5.269142
    34  C    6.993143   6.522866   6.242994   5.378451   7.286588
    35  H    7.922746   7.552509   7.218129   6.328919   8.175829
    36  H    6.113804   5.823326   5.579743   4.867302   6.574345
    37  H    7.123069   6.648958   6.597507   5.850793   7.766395
    38  C    7.094783   6.328894   5.810437   4.710759   6.805901
    39  H    6.409859   5.482687   5.021206   3.944735   6.110582
    40  H    8.120708   7.276990   6.775365   5.631450   7.782312
    41  C    7.270330   6.556510   5.705520   4.482096   6.409076
    42  H    8.092412   7.506922   6.672590   5.494363   7.313527
    43  H    6.381397   5.783747   4.886125   3.749961   5.512650
    44  C    7.871249   6.939294   5.905295   4.546201   6.475546
    45  O    7.439491   6.426081   5.225568   3.852182   5.613296
    46  N    9.127406   8.131874   7.140728   5.769082   7.734259
    47  H    9.694847   8.608529   7.550616   6.166137   8.058083
    48  H    9.624384   8.689463   7.803675   6.462243   8.485997
    49  Zn   6.635091   5.692127   4.260420   3.089132   4.194424
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350165   0.000000
     8  C    5.776301   6.132270   0.000000
     9  C    6.004547   6.218985   1.543290   0.000000
    10  C    5.013278   5.044810   2.542577   1.505774   0.000000
    11  C    3.786714   3.697620   3.064157   2.643347   1.385440
    12  N    5.579509   5.455484   3.875402   2.560452   1.404517
    13  C    4.937958   4.595118   4.779989   3.700546   2.262577
    14  N    3.749390   3.339656   4.441525   3.770453   2.285481
    15  H    4.464653   4.652206   7.686744   8.626652   8.100655
    16  H    5.425579   5.694536   9.284461  10.199230   9.624252
    17  H    4.240737   4.863673   7.964234   8.880133   8.379677
    18  H    4.369996   4.116467   9.046326   9.639203   8.747691
    19  H    4.093386   4.303907   9.233531   9.814380   8.953114
    20  H    3.238443   2.185060   7.733354   7.947336   6.798778
    21  H    2.117279   3.188958   6.750368   7.334912   6.645593
    22  H    1.078815   2.171692   5.259860   5.384415   4.450469
    23  H    5.066499   5.626482   1.097247   2.196367   2.827985
    24  H    5.699926   5.882939   1.097096   2.196686   2.830375
    25  H    6.761694   7.183619   1.094515   2.173357   3.478140
    26  H    6.912919   6.984520   2.171345   1.099810   2.137606
    27  H    6.410930   6.776293   2.171867   1.099788   2.137242
    28  H    3.289002   3.295213   2.933908   3.072549   2.218528
    29  H    6.535843   6.443917   4.333551   2.844713   2.154265
    30  H    5.545697   5.093785   5.833013   4.674253   3.296721
    31  O    4.134127   3.352446   7.660707   7.040132   5.555691
    32  H    4.966782   4.046637   8.442738   7.779455   6.277595
    33  H    4.202856   3.691162   7.963472   7.328425   5.885600
    34  C    7.186253   6.084182   9.108359   9.401936   8.516477
    35  H    7.989323   6.897071   9.243055   9.510359   8.713524
    36  H    6.566185   5.598029   8.363232   8.807231   8.018937
    37  H    7.816371   6.736439  10.096862  10.442522   9.549622
    38  C    6.521414   5.277390   8.915207   8.993552   7.919479
    39  H    5.928020   4.683455   9.073748   9.172597   8.027972
    40  H    7.446444   6.153997   9.811111   9.777775   8.659595
    41  C    5.843418   4.612003   7.559396   7.500480   6.411986
    42  H    6.709161   5.539964   7.617404   7.534061   6.565291
    43  H    4.986171   3.853779   6.690247   6.776677   5.749375
    44  C    5.701634   4.402853   7.774439   7.446184   6.169032
    45  O    4.704599   3.433774   7.243246   6.844257   5.460015
    46  N    6.931134   5.626022   8.831339   8.358983   7.071183
    47  H    7.170311   5.894215   9.196997   8.581547   7.226642
    48  H    7.756152   6.443570   9.411141   8.991257   7.782554
    49  Zn   3.036514   2.031072   6.041267   5.666233   4.243267
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208144   0.000000
    13  C    2.213934   1.363348   0.000000
    14  N    1.411244   2.214312   1.348886   0.000000
    15  H    6.894098   9.085538   8.659156   7.321657   0.000000
    16  H    8.392336  10.539882  10.023243   8.694029   1.769980
    17  H    7.232492   9.335091   8.930756   7.648697   1.786024
    18  H    7.390787   9.410643   8.636282   7.325612   2.559236
    19  H    7.653782   9.597835   8.855140   7.598945   3.104946
    20  H    5.418289   7.199492   6.248251   5.008668   4.170964
    21  H    5.530994   7.410278   6.942138   5.772115   3.510784
    22  H    3.406616   4.995545   4.495879   3.468683   5.286108
    23  H    3.042116   4.166304   4.904082   4.404339   7.055599
    24  H    3.028727   4.181363   4.913380   4.400152   7.162620
    25  H    4.144872   4.710453   5.740543   5.504577   8.391167
    26  H    3.322673   2.859831   4.075085   4.317124   9.358674
    27  H    3.337979   2.840370   4.066898   4.324684   9.280934
    28  H    1.077369   3.264115   3.238085   2.185583   5.900630
    29  H    3.190526   1.014925   2.118281   3.188391  10.075280
    30  H    3.263928   2.162475   1.078400   2.169071   9.409696
    31  O    4.636284   5.075533   3.754516   3.345148   7.939427
    32  H    5.385317   5.705007   4.346864   4.044960   8.496863
    33  H    5.041544   5.378202   4.130406   3.821910   8.240655
    34  C    7.407490   8.962376   8.245534   7.227961   6.316528
    35  H    7.728633   9.147276   8.527071   7.610655   7.163385
    36  H    6.888929   8.621943   8.003176   6.892546   5.349531
    37  H    8.397531  10.001206   9.240288   8.192351   6.511533
    38  C    6.777203   8.168162   7.285420   6.333455   6.573415
    39  H    6.785754   8.273384   7.298281   6.267128   6.034721
    40  H    7.577906   8.768696   7.830429   7.006402   7.642466
    41  C    5.361447   6.613511   5.792559   4.919550   6.695541
    42  H    5.683082   6.763216   6.087439   5.356144   7.419757
    43  H    4.616185   6.143526   5.415066   4.376785   5.763630
    44  C    5.163395   6.069603   5.041556   4.351830   7.456653
    45  O    4.389062   5.297723   4.142660   3.396068   7.144253
    46  N    6.210252   6.767682   5.714267   5.282046   8.733772
    47  H    6.438115   6.737054   5.601970   5.347497   9.381820
    48  H    6.958874   7.528653   6.559482   6.135149   9.167069
    49  Zn   3.054176   4.206901   3.066843   2.030285   6.459107
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763275   0.000000
    18  H    2.493485   3.111104   0.000000
    19  H    2.509481   2.544837   1.762749   0.000000
    20  H    5.000266   4.886552   2.802024   3.744495   0.000000
    21  H    4.022656   2.537045   3.866387   2.978472   4.222389
    22  H    6.263017   4.895972   5.412012   4.985740   4.251884
    23  H    8.563651   7.138760   8.445201   8.467118   7.334604
    24  H    8.840015   7.671725   8.555772   8.936223   7.238518
    25  H    9.978143   8.639157   9.930766  10.092954   8.755744
    26  H   10.990896   9.754028  10.373371  10.678078   8.571174
    27  H   10.775664   9.348874  10.286898  10.297106   8.654994
    28  H    7.448138   6.301179   6.614164   6.921140   4.906671
    29  H   11.532214  10.294982  10.421541  10.580150   8.190909
    30  H   10.696576   9.662282   9.137625   9.345136   6.623254
    31  O    8.807534   8.067659   6.837692   6.941729   4.376813
    32  H    9.320301   8.726318   7.195023   7.422254   4.658821
    33  H    8.992480   8.158615   7.120246   6.983615   4.898141
    34  C    7.410678   7.896350   5.787434   7.446923   4.539030
    35  H    8.352588   8.790245   6.860107   8.510168   5.543139
    36  H    6.557491   6.984652   5.176848   6.819525   4.180631
    37  H    7.386366   8.107943   5.784159   7.510303   4.946947
    38  C    7.631126   7.940530   5.645722   7.154832   3.784181
    39  H    6.923388   7.273238   4.759805   6.222257   2.923685
    40  H    8.614572   8.986765   6.540132   8.035568   4.656561
    41  C    7.994500   7.947303   6.117689   7.422088   3.803060
    42  H    8.806551   8.756859   7.072536   8.419134   4.869601
    43  H    7.164408   6.998016   5.462297   6.705221   3.247381
    44  C    8.659170   8.465070   6.583750   7.661026   3.920094
    45  O    8.305616   7.911697   6.237930   7.055965   3.443800
    46  N    9.873380   9.753515   7.705094   8.799940   5.074220
    47  H   10.464965  10.270847   8.232669   9.188882   5.533735
    48  H   10.311881  10.315928   8.173317   9.401114   5.688162
    49  Zn   7.623758   6.855981   5.847143   6.231894   3.280814
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554151   0.000000
    23  H    5.848605   4.488658   0.000000
    24  H    6.699393   5.379412   1.784747   0.000000
    25  H    7.563341   6.218587   1.768856   1.767449   0.000000
    26  H    8.311055   6.362964   3.092983   2.533562   2.489687
    27  H    7.653864   5.643349   2.535337   3.093444   2.489498
    28  H    4.821633   3.075158   2.731493   2.689149   4.016235
    29  H    8.333860   5.891656   4.728452   4.751879   5.001255
    30  H    7.600914   5.141694   5.960703   5.973851   6.766583
    31  O    6.068901   4.234663   7.396753   7.608265   8.735704
    32  H    6.857342   5.162729   8.245638   8.328382   9.519987
    33  H    5.999354   4.166814   7.605174   8.026615   9.016018
    34  C    8.143594   8.039559   9.193177   8.191093   9.956167
    35  H    9.025667   8.770157   9.455434   8.272866  10.029075
    36  H    7.368943   7.417424   8.394706   7.431625   9.179666
    37  H    8.589064   8.738470  10.126209   9.181179  10.938775
    38  C    7.751688   7.346640   8.969409   8.108593   9.857852
    39  H    7.057808   6.828405   8.994159   8.342923  10.058593
    40  H    8.746758   8.248261   9.918151   9.014297  10.755834
    41  C    7.371893   6.496424   7.706782   6.790753   8.514442
    42  H    8.247701   7.283239   7.913809   6.782225   8.500536
    43  H    6.441338   5.644325   6.765438   5.913755   7.648960
    44  C    7.477021   6.249159   7.894866   7.171399   8.791052
    45  O    6.608056   5.172505   7.244553   6.787868   8.307252
    46  N    8.742100   7.435292   9.031711   8.245298   9.825721
    47  H    9.060977   7.594445   9.380984   8.710337  10.206093
    48  H    9.491836   8.302426   9.675009   8.746459  10.365375
    49  Zn   5.110992   3.291789   5.831156   5.809518   7.135384
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761899   0.000000
    28  H    3.801735   3.834554   0.000000
    29  H    2.908137   2.871479   4.221733   0.000000
    30  H    4.957282   4.944319   4.250490   2.557126   0.000000
    31  O    7.615800   7.410730   5.032479   5.794513   3.455830
    32  H    8.269613   8.190791   5.795089   6.367807   3.890570
    33  H    7.984108   7.569306   5.449913   6.040313   3.801868
    34  C    9.548490  10.413080   6.917478   9.831836   8.624260
    35  H    9.527938  10.561013   7.292695   9.954783   8.908295
    36  H    9.013319   9.815461   6.270314   9.526585   8.507905
    37  H   10.622707  11.442157   7.866553  10.886023   9.590688
    38  C    9.184403   9.946294   6.447951   9.029241   7.525602
    39  H    9.489170  10.062690   6.418856   9.178940   7.516462
    40  H    9.902310  10.724547   7.356171   9.572637   7.940282
    41  C    7.638829   8.456561   5.164534   7.446339   6.075846
    42  H    7.514830   8.540291   5.539945   7.515979   6.383105
    43  H    7.009855   7.736029   4.262348   7.042804   5.869394
    44  C    7.616630   8.296166   5.226172   6.851467   5.092071
    45  O    7.158679   7.591062   4.533333   6.123631   4.174758
    46  N    8.419356   9.184476   6.406848   7.426548   5.548674
    47  H    8.654119   9.323541   6.767266   7.324091   5.249704
    48  H    8.968263   9.867813   7.103425   8.158274   6.423709
    49  Zn   6.234401   6.257866   3.219068   5.132126   3.346242
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977150   0.000000
    33  H    0.976468   1.615000   0.000000
    34  C    7.516657   7.439454   8.377681   0.000000
    35  H    8.178690   8.080089   9.081710   1.138868   0.000000
    36  H    7.494189   7.563336   8.307475   1.133238   1.815624
    37  H    8.208093   8.082927   9.033942   1.112918   1.801760
    38  C    6.188753   6.014650   7.071403   1.536348   2.260294
    39  H    5.695262   5.534924   6.504009   2.257906   3.229666
    40  H    6.581358   6.246647   7.483128   2.159824   2.557617
    41  C    5.327229   5.261987   6.259326   2.611648   2.938794
    42  H    6.146599   6.063793   7.098396   2.775914   2.644231
    43  H    5.184926   5.319696   6.054741   2.855214   3.308505
    44  C    4.164198   3.949179   5.131686   3.942465   4.310687
    45  O    2.916266   2.845667   3.877615   4.854157   5.367536
    46  N    4.741271   4.277371   5.699278   4.540011   4.731223
    47  H    4.391680   3.784906   5.305203   5.513778   5.737286
    48  H    5.751335   5.269941   6.707744   4.270494   4.278488
    49  Zn   2.069154   2.682177   2.784536   6.103400   6.713332
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.802191   0.000000
    38  C    2.217504   2.200665   0.000000
    39  H    2.659632   2.596889   1.136765   0.000000
    40  H    3.124466   2.532583   1.124137   1.815011   0.000000
    41  C    2.854436   3.598150   1.638782   2.258992   2.278907
    42  H    3.098980   3.825629   2.236536   3.154173   2.604781
    43  H    2.645133   3.860636   2.233759   2.560551   3.158195
    44  C    4.272712   4.790973   2.604351   2.824736   2.850273
    45  O    4.974805   5.673122   3.532238   3.403377   3.938410
    46  N    5.126178   5.280317   3.177859   3.526183   2.917256
    47  H    6.089677   6.206956   4.097348   4.287072   3.785205
    48  H    5.018366   4.953013   3.073666   3.659233   2.540327
    49  Zn   5.884349   6.922963   5.006761   4.674240   5.660356
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.112514   0.000000
    43  H    1.103317   1.813724   0.000000
    44  C    1.508479   2.173655   2.144386   0.000000
    45  O    2.461060   3.250246   2.581400   1.292831   0.000000
    46  N    2.450303   2.709382   3.350350   1.345373   2.273841
    47  H    3.389546   3.683131   4.188306   2.058155   2.505127
    48  H    2.625565   2.578299   3.678896   2.062545   3.199082
    49  Zn   3.918917   4.706987   3.474431   3.188868   1.982445
                   46         47         48         49
    46  N    0.000000
    47  H    1.014980   0.000000
    48  H    1.014137   1.739408   0.000000
    49  Zn   4.231650   4.317268   5.160393   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.586715   -4.400497    0.994180
      2          6           0        3.688079   -3.412312   -0.202425
      3          6           0        2.398499   -2.698296   -0.500780
      4          6           0        2.072232   -1.354192   -0.582617
      5          7           0        1.196858   -3.373354   -0.766473
      6          6           0        0.204561   -2.467967   -0.994550
      7          7           0        0.703216   -1.217517   -0.891281
      8          6           0       -4.124637   -2.021330    2.803372
      9          6           0       -4.853031   -1.008874    1.894461
     10          6           0       -3.942721   -0.366926    0.881251
     11          6           0       -2.584789   -0.494926    0.638188
     12          7           0       -4.387915    0.563408   -0.072138
     13          6           0       -3.338508    0.968166   -0.842614
     14          7           0       -2.215176    0.341268   -0.436881
     15          1           0        3.278641   -3.888913    1.914757
     16          1           0        4.566475   -4.853791    1.177652
     17          1           0        2.885412   -5.223692    0.795107
     18          1           0        4.454542   -2.656094    0.005019
     19          1           0        4.016001   -3.957090   -1.100593
     20          1           0        2.721796   -0.502934   -0.456320
     21          1           0        1.085220   -4.381621   -0.781860
     22          1           0       -0.815781   -2.733759   -1.222799
     23          1           0       -3.692551   -2.844813    2.221023
     24          1           0       -3.326765   -1.539920    3.382391
     25          1           0       -4.832611   -2.455556    3.516243
     26          1           0       -5.312707   -0.226693    2.516131
     27          1           0       -5.677207   -1.515468    1.371367
     28          1           0       -1.870199   -1.106283    1.163856
     29          1           0       -5.345900    0.883495   -0.171552
     30          1           0       -3.416346    1.681388   -1.647723
     31          8           0       -0.377439    1.011099   -3.150561
     32          1           0        0.030388    1.849007   -3.444515
     33          1           0       -0.620718    0.445872   -3.908733
     34          6           0        3.881594    2.320620    2.903026
     35          1           0        3.556936    3.035625    3.727880
     36          1           0        3.543420    1.289638    3.230047
     37          1           0        4.994381    2.311920    2.917733
     38          6           0        3.343839    2.671537    1.507304
     39          1           0        3.725632    1.999827    0.673472
     40          1           0        3.684737    3.715087    1.265483
     41          6           0        1.706539    2.605290    1.485704
     42          1           0        1.339699    3.262377    2.305065
     43          1           0        1.414342    1.559986    1.683867
     44          6           0        1.150427    3.036633    0.151466
     45          8           0        0.610807    2.208626   -0.681977
     46          7           0        1.228030    4.338494   -0.178934
     47          1           0        0.858384    4.672141   -1.063370
     48          1           0        1.663135    5.013428    0.440438
     49         30           0       -0.319439    0.519380   -1.141520
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2010844      0.1600555      0.1205685
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.8730102992 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12362 LenP2D=   47352.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000324    0.000666    0.000944 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08453982     A.U. after   10 cycles
            NFock= 10  Conv=0.54D-08     -V/T= 1.9598
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12362 LenP2D=   47352.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000714291    0.000551184    0.000728928
      3        6           0.000190059    0.000392007    0.000425954
      4        6          -0.000099354    0.000051084   -0.000649322
      5        7           0.000140305   -0.000199876   -0.000145433
      6        6           0.000176412    0.000297930   -0.000071303
      7        7           0.000078535   -0.000535030    0.000249956
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000175923    0.000048757   -0.000128025
     10        6          -0.000121037    0.000004519    0.000151860
     11        6           0.000236715   -0.000278526    0.000142493
     12        7           0.000135487    0.000009299    0.000005934
     13        6          -0.000030615   -0.000149359    0.000050205
     14        7          -0.000459474    0.000232343   -0.000396913
     15        1           0.000322435    0.000710022   -0.000951522
     16        1          -0.000053663    0.000157851   -0.000151644
     17        1           0.000013120   -0.001182516    0.000293086
     18        1          -0.000075746    0.001102216   -0.000089250
     19        1          -0.000399765   -0.000673408    0.000935788
     20        1           0.000127501    0.000252430    0.000188048
     21        1          -0.000181882   -0.000100230    0.000086365
     22        1          -0.000008404   -0.000262125    0.000065799
     23        1           0.000097546   -0.000048288    0.000126628
     24        1          -0.000005135    0.000102259   -0.000004890
     25        1          -0.000097944    0.000051904   -0.000078517
     26        1          -0.000063382    0.000060899   -0.000161447
     27        1           0.000042557   -0.000140659    0.000006907
     28        1          -0.000041970    0.000003761   -0.000065665
     29        1          -0.000005087   -0.000018115   -0.000023821
     30        1           0.000050211    0.000064907    0.000014559
     31        8          -0.000507293   -0.000326480    0.000188523
     32        1           0.000142958    0.000043686   -0.000119047
     33        1           0.000197292    0.000034514    0.000050147
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.008651513    0.014219363   -0.018561108
     36        1          -0.003594291   -0.017374785   -0.008381067
     37        1           0.009912782    0.001932448   -0.002652331
     38        6           0.014648483   -0.003823662   -0.017296487
     39        1           0.008795380   -0.012951589    0.017296083
     40        1           0.004348282    0.014695395    0.001513930
     41        6          -0.024659483   -0.007097651    0.008312299
     42        1          -0.003754731    0.007567221   -0.006423743
     43        1           0.001465538   -0.006725298   -0.000826329
     44        6           0.003784040   -0.000823434    0.000868042
     45        8          -0.000601876    0.000606377    0.000084370
     46        7          -0.000579715    0.000337707   -0.000184772
     47        1          -0.000533028   -0.000250688   -0.000072469
     48        1           0.000318081   -0.000023869   -0.000168715
     49       30           0.000272440    0.000015227    0.000539604
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.024659483 RMS     0.004767738

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.026280892 RMS     0.003688073
 Search for a local minimum.
 Step number  57 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   57   46
 ITU=  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01257712 RMS(Int)=  0.00002948
 Iteration  2 RMS(Cart)=  0.00004401 RMS(Int)=  0.00000456
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000456
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604   0.00073   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00084   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00099   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00013   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00022   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352   0.00001   0.00000   0.00000   0.00000   4.84352
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   Y34       -6.71218  -0.01006   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.02628   0.00000   0.00000   0.00000   4.72041
    R1        2.93890  -0.00215   0.00000  -0.00423  -0.00423   2.93468
    R2        2.07361  -0.00091   0.00000  -0.00178  -0.00178   2.07183
    R3        2.06929   0.00003   0.00000   0.00006   0.00007   2.06935
    R4        2.07793  -0.00106   0.00000  -0.00208  -0.00208   2.07585
    R5        2.84204   0.00007   0.00000   0.00015   0.00015   2.84219
    R6        2.07213  -0.00089   0.00000  -0.00175  -0.00175   2.07038
    R7        2.07958  -0.00082   0.00000  -0.00161  -0.00161   2.07797
    R8        2.61832  -0.00003   0.00000  -0.00014  -0.00014   2.61818
    R9        2.65252  -0.00013   0.00000  -0.00021  -0.00021   2.65231
   R10        2.66455  -0.00020   0.00000  -0.00042  -0.00042   2.66413
   R11        2.03751  -0.00028   0.00000  -0.00055  -0.00055   2.03696
   R12        2.57474   0.00007   0.00000   0.00021   0.00021   2.57496
   R13        1.91721  -0.00007   0.00000  -0.00014  -0.00014   1.91708
   R14        2.55144   0.00002   0.00000   0.00005   0.00005   2.55149
   R15        2.03867  -0.00014   0.00000  -0.00028  -0.00028   2.03838
   R16        3.83817  -0.00035   0.00000  -0.00071  -0.00071   3.83746
   R17        2.91640   0.00010   0.00000   0.00019   0.00019   2.91658
   R18        2.07350  -0.00014   0.00000  -0.00027  -0.00027   2.07323
   R19        2.07321  -0.00007   0.00000  -0.00013  -0.00013   2.07308
   R20        2.06833  -0.00009   0.00000  -0.00018  -0.00018   2.06815
   R21        2.84550  -0.00011   0.00000  -0.00023  -0.00023   2.84527
   R22        2.07834  -0.00014   0.00000  -0.00028  -0.00028   2.07806
   R23        2.07830  -0.00007   0.00000  -0.00014  -0.00014   2.07816
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   R25        2.65415  -0.00001   0.00000  -0.00001  -0.00001   2.65414
   R26        2.66686   0.00009   0.00000   0.00014   0.00014   2.66701
   R27        2.03593  -0.00001   0.00000  -0.00002  -0.00002   2.03591
   R28        2.57636  -0.00010   0.00000  -0.00017  -0.00017   2.57619
   R29        1.91793   0.00000   0.00000   0.00000   0.00000   1.91793
   R30        2.54903   0.00002   0.00000   0.00004   0.00004   2.54906
   R31        2.03788  -0.00004   0.00000  -0.00008  -0.00008   2.03780
   R32        3.83668  -0.00036   0.00000  -0.00074  -0.00074   3.83594
   R33        1.84655  -0.00003   0.00000  -0.00005  -0.00005   1.84649
   R34        1.84526   0.00000   0.00000   0.00000   0.00000   1.84526
   R35        3.91014  -0.00010   0.00000  -0.00019  -0.00019   3.90995
   R36        2.15215  -0.02424   0.00000  -0.04741  -0.04741   2.10473
   R37        2.14151  -0.01961   0.00000  -0.03837  -0.03837   2.10314
   R38        2.10311  -0.01030   0.00000  -0.02015  -0.02015   2.08296
   R39        2.90328  -0.00226   0.00000  -0.00443  -0.00443   2.89884
   R40        2.14817  -0.02275   0.00000  -0.04450  -0.04450   2.10367
   R41        2.12431  -0.01474   0.00000  -0.02883  -0.02883   2.09548
   R42        3.09685  -0.02552   0.00000  -0.05000  -0.05000   3.04685
   R43        2.10235  -0.01043   0.00000  -0.02040  -0.02040   2.08195
   R44        2.08497  -0.00644   0.00000  -0.01259  -0.01259   2.07237
   R45        2.85061   0.00008   0.00000   0.00014   0.00014   2.85075
   R46        2.44310  -0.00009   0.00000  -0.00028  -0.00028   2.44282
   R47        2.54239   0.00004   0.00000   0.00008   0.00008   2.54247
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    A6        1.86615   0.00010   0.00000   0.00020   0.00020   1.86635
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    A8        1.91581  -0.00016   0.00000  -0.00034  -0.00034   1.91547
    A9        1.91012  -0.00011   0.00000  -0.00020  -0.00020   1.90992
   A10        1.88544   0.00041   0.00000   0.00080   0.00080   1.88623
   A11        1.90565   0.00064   0.00000   0.00123   0.00123   1.90687
   A12        1.86244  -0.00035   0.00000  -0.00068  -0.00068   1.86176
   A13        2.31066  -0.00025   0.00000  -0.00061  -0.00061   2.31005
   A14        2.14514   0.00033   0.00000   0.00078   0.00078   2.14593
   A15        1.82738  -0.00008   0.00000  -0.00017  -0.00017   1.82721
   A16        1.91303   0.00012   0.00000   0.00029   0.00029   1.91332
   A17        2.23586  -0.00012   0.00000  -0.00026  -0.00026   2.23560
   A18        2.13417   0.00000   0.00000  -0.00002  -0.00002   2.13415
   A19        1.91302   0.00005   0.00000   0.00009   0.00009   1.91312
   A20        2.18343  -0.00023   0.00000  -0.00044  -0.00044   2.18299
   A21        2.18672   0.00018   0.00000   0.00035   0.00035   2.18707
   A22        1.91097  -0.00006   0.00000  -0.00016  -0.00016   1.91080
   A23        2.16581   0.00025   0.00000   0.00050   0.00050   2.16631
   A24        2.20641  -0.00018   0.00000  -0.00034  -0.00034   2.20607
   A25        1.86039  -0.00003   0.00000  -0.00005  -0.00005   1.86034
   A26        2.21270   0.00033   0.00000   0.00038   0.00038   2.21309
   A27        2.21008  -0.00030   0.00000  -0.00033  -0.00033   2.20975
   A28        1.94512   0.00007   0.00000   0.00013   0.00013   1.94525
   A29        1.94572   0.00010   0.00000   0.00019   0.00019   1.94591
   A30        1.91619   0.00003   0.00000   0.00006   0.00007   1.91625
   A31        1.89974  -0.00007   0.00000  -0.00014  -0.00014   1.89960
   A32        1.87827  -0.00010   0.00000  -0.00020  -0.00020   1.87807
   A33        1.87628  -0.00003   0.00000  -0.00006  -0.00006   1.87622
   A34        1.97213   0.00053   0.00000   0.00097   0.00097   1.97310
   A35        1.90809   0.00007   0.00000   0.00013   0.00013   1.90822
   A36        1.90882  -0.00022   0.00000  -0.00039  -0.00039   1.90843
   A37        1.90691  -0.00025   0.00000  -0.00047  -0.00047   1.90644
   A38        1.90644  -0.00017   0.00000  -0.00032  -0.00032   1.90612
   A39        1.85796   0.00001   0.00000   0.00002   0.00002   1.85798
   A40        2.30663   0.00044   0.00000   0.00079   0.00079   2.30742
   A41        2.15020  -0.00046   0.00000  -0.00083  -0.00083   2.14937
   A42        1.82636   0.00002   0.00000   0.00004   0.00004   1.82639
   A43        1.91305  -0.00002   0.00000  -0.00003  -0.00003   1.91302
   A44        2.23563   0.00008   0.00000   0.00015   0.00015   2.23579
   A45        2.13436  -0.00006   0.00000  -0.00012  -0.00012   2.13425
   A46        1.91376   0.00000   0.00000  -0.00001  -0.00001   1.91375
   A47        2.18289   0.00003   0.00000   0.00006   0.00006   2.18295
   A48        2.18653  -0.00003   0.00000  -0.00005  -0.00005   2.18648
   A49        1.91033   0.00006   0.00000   0.00010   0.00010   1.91043
   A50        2.16846  -0.00009   0.00000  -0.00016  -0.00016   2.16830
   A51        2.20439   0.00003   0.00000   0.00006   0.00006   2.20446
   A52        1.86127  -0.00006   0.00000  -0.00010  -0.00010   1.86117
   A53        2.16629   0.00038   0.00000   0.00062   0.00062   2.16691
   A54        2.25548  -0.00032   0.00000  -0.00052  -0.00052   2.25496
   A55        1.94633  -0.00003   0.00000  -0.00006  -0.00006   1.94627
   A56        2.07621   0.00023   0.00000   0.00045   0.00045   2.07666
   A57        2.24376  -0.00017   0.00000  -0.00034  -0.00034   2.24343
   A58        1.85157   0.00329   0.00000   0.00643   0.00644   1.85801
   A59        1.85498   0.00419   0.00000   0.00820   0.00816   1.86314
   A60        1.99852  -0.00843   0.00000  -0.01649  -0.01650   1.98202
   A61        1.86236   0.00033   0.00000   0.00065   0.00065   1.86301
   A62        1.94497   0.00235   0.00000   0.00460   0.00460   1.94958
   A63        1.94311  -0.00099   0.00000  -0.00194  -0.00196   1.94115
   A64        1.99747  -0.00585   0.00000  -0.01143  -0.01142   1.98605
   A65        1.87687   0.00425   0.00000   0.00838   0.00840   1.88527
   A66        1.93098   0.00181   0.00000   0.00340   0.00340   1.93438
   A67        1.86387   0.00031   0.00000   0.00059   0.00062   1.86449
   A68        1.87759   0.00285   0.00000   0.00563   0.00564   1.88322
   A69        1.91524  -0.00357   0.00000  -0.00695  -0.00697   1.90827
   A70        1.87115   0.00115   0.00000   0.00224   0.00224   1.87339
   A71        1.87604   0.00113   0.00000   0.00212   0.00212   1.87816
   A72        1.94811   0.00008   0.00000   0.00033   0.00033   1.94843
   A73        1.91768  -0.00119   0.00000  -0.00231  -0.00232   1.91536
   A74        1.94011  -0.00109   0.00000  -0.00216  -0.00216   1.93795
   A75        1.90937  -0.00001   0.00000  -0.00010  -0.00010   1.90926
   A76        2.14235   0.00045   0.00000   0.00035   0.00035   2.14270
   A77        2.06309  -0.00015   0.00000  -0.00005  -0.00005   2.06304
   A78        2.07774  -0.00030   0.00000  -0.00030  -0.00030   2.07743
   A79        2.10724   0.00022   0.00000   0.00043   0.00043   2.10766
   A80        2.11620   0.00011   0.00000   0.00021   0.00021   2.11641
   A81        2.05971  -0.00033   0.00000  -0.00064  -0.00064   2.05907
   A82        1.93088  -0.00049   0.00000  -0.00075  -0.00075   1.93013
   A83        1.91449   0.00039   0.00000   0.00074   0.00074   1.91522
   A84        2.05314   0.00007   0.00000  -0.00008  -0.00009   2.05306
   A85        1.90885  -0.00014   0.00000  -0.00032  -0.00032   1.90853
   A86        2.01800   0.00079   0.00000   0.00146   0.00146   2.01946
   A87        1.60653  -0.00065   0.00000  -0.00109  -0.00109   1.60545
   A88        2.78537   0.00128   0.00000   0.00208   0.00209   2.78745
   A89        3.51568  -0.00129   0.00000  -0.00182  -0.00183   3.51386
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    D2        1.08543   0.00057   0.00000   0.00112   0.00112   1.08655
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   D77        0.53546  -0.00024   0.00000  -0.00048  -0.00048   0.53498
   D78        2.64612  -0.00016   0.00000  -0.00025  -0.00025   2.64587
   D79       -1.85407  -0.00065   0.00000  -0.00107  -0.00107  -1.85513
   D80       -2.62676  -0.00005   0.00000  -0.00018  -0.00018  -2.62694
   D81       -0.51610   0.00003   0.00000   0.00005   0.00005  -0.51605
   D82        1.26689  -0.00046   0.00000  -0.00076  -0.00076   1.26613
   D83       -2.07373  -0.00019   0.00000  -0.00023  -0.00023  -2.07397
   D84        2.08886   0.00027   0.00000   0.00044   0.00044   2.08930
   D85        0.02735  -0.00029   0.00000  -0.00061  -0.00061   0.02674
   D86        0.85356  -0.00002   0.00000   0.00009   0.00009   0.85365
   D87       -1.26703   0.00043   0.00000   0.00076   0.00076  -1.26628
   D88        2.95465  -0.00013   0.00000  -0.00029  -0.00029   2.95435
   D89        3.07185  -0.00075   0.00000  -0.00145  -0.00144   3.07042
   D90        1.00442  -0.00053   0.00000  -0.00104  -0.00101   1.00341
   D91       -1.08700   0.00016   0.00000   0.00029   0.00029  -1.08671
   D92       -1.10979  -0.00074   0.00000  -0.00142  -0.00143  -1.11122
   D93        3.10596  -0.00051   0.00000  -0.00101  -0.00100   3.10496
   D94        1.01454   0.00017   0.00000   0.00032   0.00030   1.01484
   D95        0.96724   0.00058   0.00000   0.00116   0.00115   0.96839
   D96       -1.10019   0.00081   0.00000   0.00157   0.00157  -1.09862
   D97        3.09157   0.00149   0.00000   0.00290   0.00288   3.09445
   D98        0.94581   0.00296   0.00000   0.00582   0.00581   0.95161
   D99       -1.11513   0.00317   0.00000   0.00625   0.00624  -1.10888
   D100       3.07429   0.00241   0.00000   0.00483   0.00482   3.07911
   D101       3.13925  -0.00122   0.00000  -0.00241  -0.00241   3.13685
   D102       1.07832  -0.00101   0.00000  -0.00198  -0.00197   1.07635
   D103      -1.01544  -0.00177   0.00000  -0.00340  -0.00340  -1.01884
   D104      -1.12243  -0.00115   0.00000  -0.00226  -0.00225  -1.12468
   D105       3.09982  -0.00094   0.00000  -0.00182  -0.00182   3.09800
   D106       1.00606  -0.00170   0.00000  -0.00325  -0.00324   1.00281
   D107       1.89909  -0.00009   0.00000  -0.00026  -0.00026   1.89883
   D108      -1.23800   0.00055   0.00000   0.00096   0.00096  -1.23704
   D109      -2.29586   0.00068   0.00000   0.00134   0.00134  -2.29452
   D110       0.85023   0.00131   0.00000   0.00256   0.00256   0.85279
   D111      -0.17495  -0.00154   0.00000  -0.00303  -0.00303  -0.17798
   D112       2.97115  -0.00090   0.00000  -0.00181  -0.00181   2.96934
   D113      -0.72121   0.00043   0.00000   0.00084   0.00084  -0.72037
   D114       1.46207   0.00098   0.00000   0.00176   0.00176   1.46383
   D115      -2.78301   0.00050   0.00000   0.00097   0.00097  -2.78204
   D116       2.56466  -0.00040   0.00000  -0.00077  -0.00078   2.56388
   D117      -1.53525   0.00016   0.00000   0.00014   0.00014  -1.53510
   D118       0.50286  -0.00033   0.00000  -0.00064  -0.00064   0.50222
   D119      -3.13177  -0.00073   0.00000  -0.00141  -0.00141  -3.13319
   D120       0.01982  -0.00051   0.00000  -0.00098  -0.00098   0.01884
   D121       0.01415  -0.00012   0.00000  -0.00024  -0.00024   0.01391
   D122      -3.11745   0.00010   0.00000   0.00019   0.00019  -3.11726
         Item               Value     Threshold  Converged?
 Maximum Force            0.025561     0.000450     NO 
 RMS     Force            0.003320     0.000300     NO 
 Maximum Displacement     0.044108     0.001800     NO 
 RMS     Displacement     0.012573     0.001200     NO 
 Predicted change in Energy=-2.884948D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.113284    2.527047    0.486034
      3          6           0       -2.755401    2.146553   -0.036901
      4          6           0       -2.197179    0.927183   -0.384864
      5          7           0       -1.737202    3.083846   -0.270732
      6          6           0       -0.626368    2.446090   -0.735511
      7          7           0       -0.870192    1.120776   -0.819790
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.906179    1.600128    1.431881
     10          6           0        4.021510    0.957101    0.397055
     11          6           0        2.644858    0.844175    0.289947
     12          7           0        4.521156    0.300591   -0.739609
     13          6           0        3.485055   -0.179899   -1.483987
     14          7           0        2.317918    0.133346   -0.884639
     15          1           0       -3.561869    2.727348    2.611961
     16          1           0       -5.081516    3.517929    2.167396
     17          1           0       -3.552638    4.275507    1.725611
     18          1           0       -4.697706    1.609202    0.613881
     19          1           0       -4.636379    3.131482   -0.269067
     20          1           0       -2.659477   -0.046313   -0.362794
     21          1           0       -1.816951    4.082805   -0.113008
     22          1           0        0.294993    2.944981   -0.991871
     23          1           0        3.471586    3.088460    2.174285
     24          1           0        3.488585    1.568991    3.109867
     25          1           0        4.804443    2.736102    3.282007
     26          1           0        5.570630    0.838084    1.864370
     27          1           0        5.556950    2.339423    0.942690
     28          1           0        1.893117    1.206124    0.971546
     29          1           0        5.504423    0.201409   -0.970749
     30          1           0        3.602704   -0.724380   -2.407327
     31          8           0        0.344509   -0.451547   -3.520608
     32          1           0        0.069188   -1.296283   -3.927283
     33          1           0        0.392224    0.265417   -4.181802
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.340901   -4.297335    3.127434
     36          1           0       -2.712213   -2.559556    2.973627
     37          1           0       -3.953839   -3.773229    2.591864
     38          6           0       -2.436255   -3.557825    1.028959
     39          1           0       -3.019982   -2.865390    0.381622
     40          1           0       -2.591917   -4.579914    0.628057
     41          6           0       -0.878257   -3.164273    0.897261
     42          1           0       -0.310230   -3.851298    1.544661
     43          1           0       -0.764265   -2.135246    1.258860
     44          6           0       -0.402076   -3.248715   -0.531675
     45          8           0       -0.122032   -2.203420   -1.238755
     46          7           0       -0.272365   -4.466959   -1.087732
     47          1           0        0.051896   -4.569213   -2.043987
     48          1           0       -0.502691   -5.308468   -0.571014
     49         30           0        0.421797   -0.310089   -1.457843
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552964   0.000000
     3  C    2.555692   1.504023   0.000000
     4  C    3.746849   2.643764   1.385479   0.000000
     5  N    3.139696   2.555091   1.403540   2.208121   0.000000
     6  C    4.372094   3.695580   2.260654   2.213025   1.362609
     7  N    4.688114   3.768345   2.284545   1.409798   2.215133
     8  C    8.270342   8.487001   7.344568   7.095573   6.548284
     9  C    9.137834   9.116169   7.820212   7.362819   7.016753
    10  C    8.538980   8.285380   6.894174   6.267725   6.175091
    11  C    7.308527   6.967281   5.564693   4.889538   4.953073
    12  N    9.450024   9.000715   7.539871   6.756810   6.865377
    13  C    8.949137   8.303210   6.815403   5.892493   6.276622
    14  N    7.624650   6.997779   5.523606   4.611513   5.052359
    15  H    1.096368   2.205390   2.829167   3.752856   3.430222
    16  H    1.095054   2.178600   3.485744   4.641702   4.161410
    17  H    1.098493   2.215398   2.876540   4.183616   2.949788
    18  H    2.182156   1.095597   2.117738   2.777639   3.423697
    19  H    2.181048   1.099612   2.135899   3.289687   2.899568
    20  H    4.244240   3.075101   2.219024   1.077915   3.264500
    21  H    3.067099   2.837672   2.153033   3.190051   1.014473
    22  H    5.202324   4.668167   3.294595   3.263570   2.160819
    23  H    7.544727   7.790741   6.674721   6.584471   5.754095
    24  H    7.853538   8.098814   7.015917   6.704698   6.405629
    25  H    9.003079   9.348103   8.277316   8.108072   7.452248
    26  H    9.944200   9.926259   8.640007   8.087388   7.937665
    27  H    9.707953   9.682829   8.372095   7.992705   7.431771
    28  H    6.372775   6.169069   4.848720   4.318353   4.271804
    29  H   10.440083  10.001555   8.536999   7.757879   7.825574
    30  H    9.640483   8.858882   7.367949   6.360555   6.897986
    31  O    7.883636   6.693066   5.338144   4.265439   5.233949
    32  H    8.448728   7.182499   5.913247   4.756989   5.984892
    33  H    8.075133   6.870463   5.534114   4.643240   5.270148
    34  C    6.993143   6.521302   6.238044   5.369980   7.280163
    35  H    7.904852   7.529311   7.190863   6.297022   8.148240
    36  H    6.128518   5.833065   5.586823   4.868477   6.582134
    37  H    7.122772   6.644804   6.587144   5.834435   7.754187
    38  C    7.100341   6.335050   5.811870   4.708646   6.803651
    39  H    6.425138   5.503143   5.036341   3.955770   6.120825
    40  H    8.112511   7.269361   6.761231   5.613372   7.763477
    41  C    7.272328   6.559393   5.709746   4.485913   6.414124
    42  H    8.087366   7.501146   6.667414   5.487943   7.309454
    43  H    6.389285   5.792250   4.896674   3.759460   5.524959
    44  C    7.870600   6.940333   5.906933   4.547755   6.477035
    45  O    7.436201   6.425131   5.225069   3.851758   5.612577
    46  N    9.127109   8.132990   7.142006   5.770243   7.734849
    47  H    9.693160   8.608522   7.550551   6.166149   8.056961
    48  H    9.625929   8.691894   7.806235   6.464463   8.487939
    49  Zn   6.632202   5.691658   4.260135   3.088877   4.193960
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350190   0.000000
     8  C    5.775757   6.134140   0.000000
     9  C    6.001860   6.218221   1.543388   0.000000
    10  C    5.010246   5.043436   2.543377   1.505652   0.000000
    11  C    3.783995   3.696431   3.066278   2.643682   1.385422
    12  N    5.576754   5.453968   3.875727   2.559767   1.404513
    13  C    4.935568   4.593592   4.781009   3.700051   2.262493
    14  N    3.746979   3.338154   4.443492   3.770519   2.285507
    15  H    4.461148   4.647915   7.686776   8.623865   8.096124
    16  H    5.424394   5.692527   9.284110  10.196715   9.620656
    17  H    4.238743   4.860752   7.962653   8.876684   8.375237
    18  H    4.370015   4.116289   9.048325   9.638663   8.746255
    19  H    4.094815   4.304694   9.234203   9.813189   8.951575
    20  H    3.237981   2.184601   7.736941   7.948005   6.798515
    21  H    2.117505   3.188966   6.748336   7.331496   6.642124
    22  H    1.078666   2.171404   5.257475   5.380171   4.446089
    23  H    5.066832   5.629148   1.097105   2.196440   2.829072
    24  H    5.699919   5.885749   1.097027   2.196857   2.831566
    25  H    6.761529   7.185785   1.094419   2.173419   3.478617
    26  H    6.909983   6.983468   2.171417   1.099661   2.137043
    27  H    6.407899   6.774924   2.171611   1.099712   2.136845
    28  H    3.286239   3.294244   2.936923   3.073384   2.218582
    29  H    6.533034   6.442340   4.333187   2.843755   2.154296
    30  H    5.543636   5.092315   5.833820   4.673532   3.296564
    31  O    4.134692   3.352927   7.662012   7.038846   5.554522
    32  H    4.967551   4.047360   8.444574   7.778581   6.276822
    33  H    4.203545   3.691674   7.963564   7.326028   5.883543
    34  C    7.176478   6.072336   9.108359   9.395506   8.505879
    35  H    7.958376   6.862906   9.236608   9.496059   8.691625
    36  H    6.570003   5.597132   8.380353   8.815886   8.021759
    37  H    7.798937   6.715619  10.089019  10.426814   9.528871
    38  C    6.514295   5.268750   8.910559   8.982103   7.904846
    39  H    5.932048   4.685563   9.064986   9.157944   8.012134
    40  H    7.422091   6.128496   9.790019   9.749898   8.628402
    41  C    5.848553   4.616273   7.576041   7.512991   6.422122
    42  H    6.704941   5.534049   7.633767   7.545972   6.572798
    43  H    4.998517   3.864412   6.710990   6.792414   5.762722
    44  C    5.702865   4.403929   7.784653   7.452812   6.174103
    45  O    4.703782   3.433010   7.248922   6.847057   5.462025
    46  N    6.931063   5.626009   8.841354   8.365125   7.075478
    47  H    7.168447   5.892782   9.204325   8.585249   7.228878
    48  H    7.757289   6.444542   9.424000   8.999787   7.788640
    49  Zn   3.035941   2.030695   6.044152   5.666490   4.243153
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208158   0.000000
    13  C    2.213932   1.363259   0.000000
    14  N    1.411318   2.214331   1.348906   0.000000
    15  H    6.889235   9.080609   8.653786   7.316212   0.000000
    16  H    8.388720  10.536282  10.019614   8.690336   1.769741
    17  H    7.228010   9.330778   8.926437   7.644235   1.783956
    18  H    7.389415   9.409135   8.634785   7.324117   2.555914
    19  H    7.652495   9.596655   8.854318   7.598025   3.101325
    20  H    5.418027   7.198877   6.247415   5.007900   4.166134
    21  H    5.528004   7.407386   6.939848   5.769816   3.508199
    22  H    3.402691   4.991682   4.492610   3.465403   5.283025
    23  H    3.044836   4.167083   4.905640   4.406889   7.056306
    24  H    3.031367   4.182523   4.915498   4.403137   7.162304
    25  H    4.146760   4.710133   5.740953   5.506186   8.393105
    26  H    3.322498   2.858496   4.073992   4.316694   9.355787
    27  H    3.337982   2.838984   4.065525   4.324030   9.278460
    28  H    1.077358   3.264143   3.238050   2.185574   5.895927
    29  H    3.190551   1.014927   2.118174   3.188395  10.070444
    30  H    3.263911   2.162268   1.078359   2.169089   9.404190
    31  O    4.635820   5.073859   3.752951   3.344365   7.935589
    32  H    5.385226   5.703621   4.345590   4.044540   8.493285
    33  H    5.040422   5.375687   4.128210   3.820605   8.237182
    34  C    7.396233   8.948346   8.228990   7.212619   6.317428
    35  H    7.703522   9.120459   8.494718   7.578407   7.148611
    36  H    6.890989   8.619175   7.996200   6.887681   5.366942
    37  H    8.376278   9.975984   9.212041   8.165925   6.512414
    38  C    6.763243   8.149894   7.265479   6.315755   6.578473
    39  H    6.771978   8.255263   7.280650   6.252120   6.045392
    40  H    7.547110   8.734166   7.794257   6.972054   7.633659
    41  C    5.371110   6.621048   5.797871   4.925950   6.697251
    42  H    5.688086   6.767449   6.087369   5.355936   7.415583
    43  H    4.630104   6.153280   5.422481   4.386450   5.770814
    44  C    5.168231   6.072810   5.043244   4.354455   7.455204
    45  O    4.390951   5.298907   4.143169   3.396944   7.139535
    46  N    6.214204   6.769680   5.714377   5.283334   8.733076
    47  H    6.440145   6.737260   5.600558   5.347242   9.379603
    48  H    6.964433   7.531866   6.560324   6.137388   9.168655
    49  Zn   3.054356   4.206368   3.066134   2.029894   6.454372
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762546   0.000000
    18  H    2.490774   3.107459   0.000000
    19  H    2.506760   2.542052   1.760879   0.000000
    20  H    4.997194   4.882345   2.801607   3.743702   0.000000
    21  H    4.022029   2.535796   3.865984   2.979689   4.221594
    22  H    6.262275   4.894821   5.412004   4.987550   4.251173
    23  H    8.563881   7.137935   8.447509   8.468230   7.338495
    24  H    8.839301   7.669434   8.558442   8.937204   7.243428
    25  H    9.979268   8.639036   9.933763  10.094334   8.759938
    26  H   10.988249   9.750342  10.372901  10.676810   8.571878
    27  H   10.773381   9.345908  10.285879  10.295614   8.654808
    28  H    7.444461   6.296505   6.612817   6.919569   4.906646
    29  H   11.528632  10.290724  10.419999  10.578920   8.190253
    30  H   10.693033   9.658103   9.136198   9.344641   6.622296
    31  O    8.806355   8.065706   6.838467   6.944052   4.377207
    32  H    9.319415   8.724544   7.196339   7.424958   4.659787
    33  H    8.991828   8.157222   7.121216   6.986463   4.898457
    34  C    7.412636   7.894321   5.787735   7.444180   4.530004
    35  H    8.337325   8.770806   6.838104   8.484855   5.509480
    36  H    6.572626   6.998710   5.185472   6.826814   4.177424
    37  H    7.390048   8.105153   5.782414   7.505053   4.929024
    38  C    7.639354   7.943093   5.655495   7.160464   3.783850
    39  H    6.941589   7.285769   4.784420   6.244886   2.937910
    40  H    8.610616   8.974747   6.537561   8.028093   4.641108
    41  C    7.995777   7.949139   6.120014   7.424307   3.805544
    42  H    8.801049   8.751624   7.066354   8.412157   4.861611
    43  H    7.170946   7.006471   5.468898   6.713140   3.253495
    44  C    8.658499   8.463764   6.585142   7.661931   3.921704
    45  O    8.302540   7.907782   6.237399   7.055551   3.443697
    46  N    9.873309   9.752220   7.707066   8.800633   5.076018
    47  H   10.463724  10.267990   8.233821   9.188632   5.534852
    48  H   10.313574  10.316455   8.176569   9.402728   5.690814
    49  Zn   7.621190   6.852606   5.846797   6.232395   3.280696
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554868   0.000000
    23  H    5.847141   4.487302   0.000000
    24  H    6.697379   5.377419   1.784485   0.000000
    25  H    7.561917   6.216494   1.768534   1.767275   0.000000
    26  H    8.307502   6.358418   3.092931   2.533851   2.489821
    27  H    7.650379   5.638920   2.535079   3.093276   2.489182
    28  H    4.818314   3.071258   2.735203   2.692510   4.019314
    29  H    8.330874   5.887767   4.728501   4.752400   5.000057
    30  H    7.599051   5.138938   5.962055   5.975952   6.766656
    31  O    6.069925   4.234781   7.398788   7.611241   8.736572
    32  H    6.858629   5.162940   8.248116   8.332079   9.521377
    33  H    6.000665   4.167154   7.606042   8.028399   9.015565
    34  C    8.138324   8.028529   9.193386   8.193490   9.958713
    35  H    9.000096   8.738865   9.446876   8.270248  10.027416
    36  H    7.379008   7.420808   8.412990   7.450729   9.199957
    37  H    8.579037   8.719522  10.118996   9.175909  10.934129
    38  C    7.750280   7.336890   8.965906   8.106674   9.854819
    39  H    7.068900   6.829052   8.989017   8.334777  10.050402
    40  H    8.728828   8.220855   9.897517   8.996717  10.736558
    41  C    7.377122   6.501409   7.723250   6.809458   8.531970
    42  H    8.244274   7.279403   7.928354   6.801500   8.518926
    43  H    6.454016   5.656547   6.787307   5.935852   7.670311
    44  C    7.478525   6.249765   7.904888   7.183896   8.801707
    45  O    6.607320   5.171160   7.250305   6.795451   8.313022
    46  N    8.742671   7.434241   9.041144   8.258164   9.836294
    47  H    9.059728   7.591387   9.387654   8.720699  10.213743
    48  H    9.493842   8.302580   9.687102   8.762341  10.379140
    49  Zn   5.110586   3.290697   5.834698   5.813785   7.138140
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761733   0.000000
    28  H    3.802196   3.835215   0.000000
    29  H    2.906482   2.869688   4.221788   0.000000
    30  H    4.955948   4.942527   4.250449   2.556830   0.000000
    31  O    7.614032   7.408109   5.032445   5.792482   3.453935
    32  H    8.268291   8.188438   5.795453   6.366000   3.888840
    33  H    7.981230   7.565468   5.449275   6.037346   3.799427
    34  C    9.542277  10.405637   6.908957   9.817656   8.605678
    35  H    9.516311  10.544938   7.270683   9.928893   8.872768
    36  H    9.021081   9.823633   6.276762   9.523347   8.497100
    37  H   10.607024  11.425383   7.848967  10.860418   9.559745
    38  C    9.172358   9.933595   6.437544   9.010275   7.503699
    39  H    9.471689  10.048315   6.408103   9.159676   7.498142
    40  H    9.874733  10.694870   7.328830   9.537713   7.902659
    41  C    7.651294   8.467858   5.175558   7.453582   6.078847
    42  H    7.528415   8.550509   5.546235   7.520766   6.380194
    43  H    7.024118   7.751154   4.278900   7.051777   5.873830
    44  C    7.623396   8.301266   5.231938   6.854406   5.092013
    45  O    7.161462   7.592560   4.535554   6.124707   4.174539
    46  N    8.426089   9.188599   6.412005   7.428232   5.546565
    47  H    8.658553   9.324972   6.770381   7.323983   5.246235
    48  H    8.977551   9.874248   7.110506   8.161125   6.421851
    49  Zn   6.234251   6.257177   3.219567   5.131469   3.345343
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977121   0.000000
    33  H    0.976469   1.614943   0.000000
    34  C    7.498037   7.420105   8.359794   0.000000
    35  H    8.136215   8.036409   9.039558   1.113777   0.000000
    36  H    7.480798   7.546827   8.295671   1.112936   1.783650
    37  H    8.177511   8.051042   9.004525   1.102254   1.778508
    38  C    6.170914   5.996344   7.054750   1.534001   2.227009
    39  H    5.689802   5.529171   6.501534   2.229402   3.170347
    40  H    6.548087   6.214083   7.450978   2.152924   2.527794
    41  C    5.326501   5.259588   6.258896   2.590730   2.897728
    42  H    6.135466   6.050969   7.087536   2.755431   2.612995
    43  H    5.187248   5.319264   6.058172   2.830316   3.263737
    44  C    4.161161   3.945153   5.128691   3.924442   4.271735
    45  O    2.914374   2.843879   3.875712   4.835011   5.326487
    46  N    4.735289   4.269999   5.693008   4.525949   4.698429
    47  H    4.384200   3.776132   5.297143   5.499898   5.704647
    48  H    5.745219   5.262054   6.701258   4.259870   4.252049
    49  Zn   2.069054   2.682358   2.784248   6.086639   6.674983
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.777745   0.000000
    38  C    2.203277   2.189094   0.000000
    39  H    2.628068   2.565429   1.113215   0.000000
    40  H    3.098066   2.522322   1.108881   1.784254   0.000000
    41  C    2.835555   3.563946   1.612324   2.223107   2.239005
    42  H    3.078971   3.791914   2.207274   3.109249   2.564593
    43  H    2.629632   3.825346   2.207292   2.528026   3.116829
    44  C    4.254270   4.758847   2.582443   2.799015   2.812912
    45  O    4.957825   5.640982   3.511775   3.385549   3.902953
    46  N    5.107414   5.251089   3.160589   3.503345   2.887389
    47  H    6.070871   6.178238   4.081274   4.268844   3.758948
    48  H    5.000298   4.926578   3.059956   3.634955   2.516630
    49  Zn   5.875376   6.894901   4.990034   4.664659   5.627154
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101718   0.000000
    43  H    1.096652   1.797962   0.000000
    44  C    1.508554   2.163957   2.139394   0.000000
    45  O    2.461235   3.240111   2.579765   1.292682   0.000000
    46  N    2.450366   2.703694   3.344450   1.345416   2.273547
    47  H    3.389688   3.677626   4.183194   2.058372   2.505120
    48  H    2.625729   2.576133   3.672356   2.062584   3.198765
    49  Zn   3.922120   4.700112   3.481151   3.189370   1.982033
                   46         47         48         49
    46  N    0.000000
    47  H    1.014902   0.000000
    48  H    1.013994   1.738883   0.000000
    49  Zn   4.230652   4.315151   5.159936   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.572956   -4.410565    0.993657
      2          6           0        3.679421   -3.423196   -0.200271
      3          6           0        2.392043   -2.705408   -0.499474
      4          6           0        2.070222   -1.360226   -0.579906
      5          7           0        1.188552   -3.375973   -0.767572
      6          6           0        0.199402   -2.466938   -0.995477
      7          7           0        0.702217   -1.218340   -0.889682
      8          6           0       -4.137399   -2.020710    2.792980
      9          6           0       -4.858739   -1.002766    1.884407
     10          6           0       -3.943612   -0.360689    0.875810
     11          6           0       -2.585453   -0.491341    0.635539
     12          7           0       -4.384345    0.573439   -0.075934
     13          6           0       -3.332347    0.977387   -0.843138
     14          7           0       -2.211431    0.346531   -0.436794
     15          1           0        3.264255   -3.898836    1.912819
     16          1           0        4.550907   -4.867172    1.178766
     17          1           0        2.869881   -5.230397    0.793035
     18          1           0        4.447493   -2.670512    0.009173
     19          1           0        4.007847   -3.967907   -1.097251
     20          1           0        2.722371   -0.511633   -0.451476
     21          1           0        1.073962   -4.383813   -0.784379
     22          1           0       -0.821559   -2.728495   -1.225140
     23          1           0       -3.706452   -2.844124    2.209958
     24          1           0       -3.339751   -1.544260    3.376265
     25          1           0       -4.849451   -2.454350    3.501988
     26          1           0       -5.317693   -0.220736    2.506535
     27          1           0       -5.682847   -1.505002    1.357177
     28          1           0       -1.873499   -1.105963    1.160953
     29          1           0       -5.341295    0.896207   -0.176657
     30          1           0       -3.406835    1.692748   -1.646611
     31          8           0       -0.369298    1.018372   -3.146029
     32          1           0        0.040982    1.855742   -3.437997
     33          1           0       -0.613652    0.455425   -3.905550
     34          6           0        3.874149    2.311270    2.898981
     35          1           0        3.551124    3.017509    3.697342
     36          1           0        3.545720    1.298268    3.222381
     37          1           0        4.976359    2.305341    2.907017
     38          6           0        3.330944    2.666902    1.509155
     39          1           0        3.708821    2.006270    0.696738
     40          1           0        3.661227    3.696924    1.265056
     41          6           0        1.719955    2.604198    1.489895
     42          1           0        1.356295    3.256641    2.299743
     43          1           0        1.425881    1.566773    1.689685
     44          6           0        1.162438    3.034834    0.155930
     45          8           0        0.620611    2.207046   -0.676066
     46          7           0        1.242470    4.336072   -0.176512
     47          1           0        0.873281    4.669463   -1.061144
     48          1           0        1.679376    5.011097    0.441258
     49         30           0       -0.314646    0.521762   -1.138200
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011647      0.1603551      0.1205849
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1917.3050912901 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12361 LenP2D=   47365.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000397    0.000658    0.001095 Ang=  -0.15 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08876943     A.U. after   10 cycles
            NFock= 10  Conv=0.54D-08     -V/T= 1.9597
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12361 LenP2D=   47365.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001143635    0.000393714    0.000264751
      3        6           0.000081663    0.000238922    0.000253850
      4        6          -0.000106818    0.000052119   -0.000602088
      5        7           0.000170082   -0.000165896   -0.000138771
      6        6           0.000025951    0.000253554   -0.000003215
      7        7           0.000096657   -0.000432824    0.000219620
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000206124    0.000137064   -0.000056996
     10        6          -0.000141217   -0.000017081    0.000153140
     11        6           0.000215013   -0.000225834    0.000100843
     12        7           0.000123763    0.000035972   -0.000019269
     13        6          -0.000055282   -0.000159087    0.000027412
     14        7          -0.000343030    0.000193336   -0.000351875
     15        1           0.000500088    0.000414707   -0.000404982
     16        1           0.000007851    0.000161854   -0.000076154
     17        1           0.000279275   -0.000502891    0.000261065
     18        1          -0.000282306    0.000504661   -0.000092333
     19        1          -0.000527965   -0.000399887    0.000446564
     20        1           0.000029754    0.000059898    0.000177558
     21        1          -0.000132183   -0.000019935    0.000072375
     22        1           0.000052402   -0.000162464    0.000050705
     23        1           0.000042058    0.000013136    0.000066616
     24        1          -0.000023456    0.000056289   -0.000003378
     25        1          -0.000034797    0.000060054   -0.000045484
     26        1           0.000003752    0.000017804   -0.000083164
     27        1           0.000086806   -0.000112862   -0.000015746
     28        1          -0.000038557    0.000005829   -0.000043721
     29        1          -0.000002605   -0.000012378   -0.000013294
     30        1           0.000038214    0.000041030   -0.000010903
     31        8          -0.000485354   -0.000273314    0.000152816
     32        1           0.000127563    0.000031217   -0.000109606
     33        1           0.000195013    0.000039271    0.000039554
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.002994998    0.005333713   -0.009525442
     36        1          -0.001553500   -0.007196222   -0.004113324
     37        1           0.003700394    0.000370204   -0.001871695
     38        6           0.014912067   -0.003967957   -0.009550066
     39        1           0.002079322   -0.005045976    0.009184807
     40        1           0.001733108    0.006299409   -0.000374852
     41        6          -0.021140157   -0.004705353    0.003620309
     42        1           0.000171032    0.003506140   -0.002621553
     43        1           0.002519045   -0.002492721    0.000232467
     44        6           0.004304307   -0.000601623    0.000208467
     45        8          -0.000558361    0.000497505    0.000122855
     46        7          -0.000624950    0.000497743   -0.000081625
     47        1          -0.000497576   -0.000222951   -0.000151005
     48        1           0.000331830   -0.000184428   -0.000077735
     49       30           0.000259605    0.000060960    0.000526868
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.021140157 RMS     0.002908276

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.016107292 RMS     0.001972442
 Search for a local minimum.
 Step number  58 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   58   46
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01036245 RMS(Int)=  0.00002813
 Iteration  2 RMS(Cart)=  0.00003660 RMS(Int)=  0.00000691
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000691
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604   0.00123   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00060   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00050   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00008   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199  -0.00005   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352   0.00007   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00233   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.00817   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.01483   0.00000   0.00000   0.00000   4.72041
    R1        2.93468  -0.00090   0.00000  -0.00283  -0.00283   2.93185
    R2        2.07183  -0.00028   0.00000  -0.00087  -0.00087   2.07096
    R3        2.06935   0.00000   0.00000   0.00000   0.00000   2.06935
    R4        2.07585  -0.00034   0.00000  -0.00105  -0.00105   2.07480
    R5        2.84219   0.00006   0.00000   0.00017   0.00017   2.84236
    R6        2.07038  -0.00028   0.00000  -0.00088  -0.00088   2.06950
    R7        2.07797  -0.00028   0.00000  -0.00085  -0.00085   2.07711
    R8        2.61818   0.00007   0.00000   0.00007   0.00007   2.61825
    R9        2.65231  -0.00007   0.00000  -0.00013  -0.00013   2.65218
   R10        2.66413  -0.00006   0.00000  -0.00027  -0.00027   2.66386
   R11        2.03696  -0.00006   0.00000  -0.00020  -0.00020   2.03677
   R12        2.57496  -0.00002   0.00000   0.00006   0.00006   2.57501
   R13        1.91708   0.00000   0.00000   0.00001   0.00001   1.91708
   R14        2.55149   0.00007   0.00000   0.00023   0.00023   2.55172
   R15        2.03838  -0.00004   0.00000  -0.00013  -0.00013   2.03825
   R16        3.83746  -0.00023   0.00000  -0.00078  -0.00078   3.83667
   R17        2.91658   0.00001   0.00000   0.00001   0.00001   2.91659
   R18        2.07323  -0.00004   0.00000  -0.00012  -0.00012   2.07311
   R19        2.07308  -0.00003   0.00000  -0.00008  -0.00008   2.07300
   R20        2.06815  -0.00003   0.00000  -0.00008  -0.00008   2.06807
   R21        2.84527  -0.00009   0.00000  -0.00028  -0.00028   2.84499
   R22        2.07806  -0.00004   0.00000  -0.00013  -0.00013   2.07793
   R23        2.07816  -0.00002   0.00000  -0.00005  -0.00005   2.07810
   R24        2.61807  -0.00005   0.00000  -0.00018  -0.00018   2.61789
   R25        2.65414   0.00002   0.00000   0.00008   0.00008   2.65423
   R26        2.66701   0.00002   0.00000   0.00007   0.00007   2.66707
   R27        2.03591   0.00000   0.00000   0.00000   0.00000   2.03591
   R28        2.57619  -0.00003   0.00000  -0.00007  -0.00007   2.57612
   R29        1.91793   0.00000   0.00000   0.00001   0.00001   1.91794
   R30        2.54906   0.00002   0.00000   0.00007   0.00007   2.54913
   R31        2.03780  -0.00001   0.00000  -0.00002  -0.00002   2.03778
   R32        3.83594  -0.00033   0.00000  -0.00102  -0.00102   3.83493
   R33        1.84649  -0.00002   0.00000  -0.00005  -0.00005   1.84644
   R34        1.84526   0.00001   0.00000   0.00004   0.00004   1.84529
   R35        3.90995  -0.00006   0.00000  -0.00019  -0.00019   3.90975
   R36        2.10473  -0.01040   0.00000  -0.03225  -0.03225   2.07249
   R37        2.10314  -0.00841   0.00000  -0.02607  -0.02607   2.07707
   R38        2.08296  -0.00385   0.00000  -0.01192  -0.01193   2.07103
   R39        2.89884   0.00029   0.00000   0.00087   0.00087   2.89971
   R40        2.10367  -0.00957   0.00000  -0.02968  -0.02968   2.07399
   R41        2.09548  -0.00591   0.00000  -0.01834  -0.01834   2.07714
   R42        3.04685  -0.01611   0.00000  -0.05000  -0.05000   2.99685
   R43        2.08195  -0.00364   0.00000  -0.01128  -0.01128   2.07066
   R44        2.07237  -0.00200   0.00000  -0.00620  -0.00620   2.06617
   R45        2.85075   0.00075   0.00000   0.00231   0.00231   2.85307
   R46        2.44282  -0.00011   0.00000  -0.00046  -0.00046   2.44235
   R47        2.54247  -0.00003   0.00000  -0.00009  -0.00009   2.54237
   R48        3.74550  -0.00027   0.00000  -0.00096  -0.00096   3.74454
   R49        1.91789   0.00001   0.00000   0.00002   0.00002   1.91790
   R50        1.91617   0.00004   0.00000   0.00012   0.00012   1.91629
    A1        1.94667  -0.00013   0.00000  -0.00039  -0.00039   1.94628
    A2        1.91118   0.00018   0.00000   0.00055   0.00055   1.91173
    A3        1.95841   0.00005   0.00000   0.00017   0.00017   1.95858
    A4        1.88006   0.00025   0.00000   0.00078   0.00078   1.88084
    A5        1.89784  -0.00037   0.00000  -0.00113  -0.00113   1.89671
    A6        1.86635   0.00002   0.00000   0.00007   0.00007   1.86642
    A7        1.97980  -0.00014   0.00000  -0.00040  -0.00040   1.97940
    A8        1.91547  -0.00013   0.00000  -0.00045  -0.00045   1.91502
    A9        1.90992  -0.00010   0.00000  -0.00027  -0.00027   1.90965
   A10        1.88623   0.00022   0.00000   0.00069   0.00069   1.88692
   A11        1.90687   0.00043   0.00000   0.00132   0.00132   1.90819
   A12        1.86176  -0.00029   0.00000  -0.00091  -0.00091   1.86085
   A13        2.31005  -0.00017   0.00000  -0.00072  -0.00072   2.30933
   A14        2.14593   0.00019   0.00000   0.00082   0.00082   2.14675
   A15        1.82721  -0.00003   0.00000  -0.00010  -0.00010   1.82710
   A16        1.91332   0.00003   0.00000   0.00016   0.00016   1.91348
   A17        2.23560  -0.00007   0.00000  -0.00027  -0.00027   2.23534
   A18        2.13415   0.00005   0.00000   0.00011   0.00011   2.13426
   A19        1.91312   0.00003   0.00000   0.00009   0.00009   1.91321
   A20        2.18299  -0.00016   0.00000  -0.00049  -0.00049   2.18250
   A21        2.18707   0.00013   0.00000   0.00040   0.00040   2.18747
   A22        1.91080  -0.00001   0.00000  -0.00010  -0.00010   1.91070
   A23        2.16631   0.00016   0.00000   0.00053   0.00053   2.16684
   A24        2.20607  -0.00015   0.00000  -0.00043  -0.00043   2.20564
   A25        1.86034  -0.00003   0.00000  -0.00006  -0.00006   1.86028
   A26        2.21309   0.00032   0.00000   0.00054   0.00054   2.21363
   A27        2.20975  -0.00030   0.00000  -0.00048  -0.00048   2.20927
   A28        1.94525   0.00004   0.00000   0.00013   0.00013   1.94538
   A29        1.94591   0.00007   0.00000   0.00021   0.00021   1.94612
   A30        1.91625   0.00001   0.00000   0.00002   0.00002   1.91627
   A31        1.89960  -0.00005   0.00000  -0.00015  -0.00015   1.89945
   A32        1.87807  -0.00007   0.00000  -0.00022  -0.00022   1.87785
   A33        1.87622  -0.00001   0.00000  -0.00002  -0.00002   1.87620
   A34        1.97310   0.00024   0.00000   0.00076   0.00076   1.97386
   A35        1.90822   0.00008   0.00000   0.00024   0.00024   1.90846
   A36        1.90843  -0.00010   0.00000  -0.00029  -0.00029   1.90814
   A37        1.90644  -0.00013   0.00000  -0.00040  -0.00040   1.90604
   A38        1.90612  -0.00009   0.00000  -0.00028  -0.00028   1.90584
   A39        1.85798  -0.00003   0.00000  -0.00008  -0.00008   1.85790
   A40        2.30742   0.00024   0.00000   0.00074   0.00074   2.30816
   A41        2.14937  -0.00026   0.00000  -0.00080  -0.00080   2.14857
   A42        1.82639   0.00002   0.00000   0.00006   0.00006   1.82645
   A43        1.91302   0.00000   0.00000   0.00002   0.00002   1.91304
   A44        2.23579   0.00005   0.00000   0.00016   0.00016   2.23594
   A45        2.13425  -0.00005   0.00000  -0.00016  -0.00016   2.13408
   A46        1.91375  -0.00002   0.00000  -0.00005  -0.00005   1.91370
   A47        2.18295   0.00003   0.00000   0.00008   0.00008   2.18303
   A48        2.18648  -0.00001   0.00000  -0.00003  -0.00003   2.18645
   A49        1.91043   0.00001   0.00000   0.00004   0.00004   1.91047
   A50        2.16830  -0.00005   0.00000  -0.00015  -0.00015   2.16815
   A51        2.20446   0.00003   0.00000   0.00011   0.00011   2.20457
   A52        1.86117  -0.00002   0.00000  -0.00005  -0.00005   1.86112
   A53        2.16691   0.00024   0.00000   0.00068   0.00068   2.16759
   A54        2.25496  -0.00022   0.00000  -0.00062  -0.00062   2.25434
   A55        1.94627  -0.00003   0.00000  -0.00008  -0.00008   1.94619
   A56        2.07666   0.00021   0.00000   0.00065   0.00065   2.07731
   A57        2.24343  -0.00016   0.00000  -0.00049  -0.00049   2.24293
   A58        1.85801   0.00286   0.00000   0.00887   0.00888   1.86688
   A59        1.86314   0.00309   0.00000   0.00959   0.00953   1.87267
   A60        1.98202  -0.00612   0.00000  -0.01898  -0.01901   1.96301
   A61        1.86301   0.00078   0.00000   0.00241   0.00241   1.86543
   A62        1.94958   0.00110   0.00000   0.00341   0.00342   1.95299
   A63        1.94115  -0.00111   0.00000  -0.00346  -0.00349   1.93766
   A64        1.98605  -0.00494   0.00000  -0.01535  -0.01533   1.97072
   A65        1.88527   0.00294   0.00000   0.00920   0.00922   1.89449
   A66        1.93438   0.00118   0.00000   0.00357   0.00357   1.93795
   A67        1.86449   0.00021   0.00000   0.00065   0.00068   1.86517
   A68        1.88322   0.00263   0.00000   0.00820   0.00821   1.89143
   A69        1.90827  -0.00210   0.00000  -0.00649  -0.00651   1.90176
   A70        1.87339   0.00130   0.00000   0.00407   0.00407   1.87746
   A71        1.87816   0.00146   0.00000   0.00441   0.00441   1.88257
   A72        1.94843   0.00072   0.00000   0.00235   0.00235   1.95078
   A73        1.91536  -0.00121   0.00000  -0.00374  -0.00377   1.91160
   A74        1.93795  -0.00149   0.00000  -0.00460  -0.00461   1.93334
   A75        1.90926  -0.00069   0.00000  -0.00222  -0.00223   1.90703
   A76        2.14270   0.00021   0.00000   0.00001   0.00001   2.14271
   A77        2.06304  -0.00009   0.00000   0.00001   0.00001   2.06305
   A78        2.07743  -0.00012   0.00000  -0.00003  -0.00003   2.07740
   A79        2.10766   0.00016   0.00000   0.00049   0.00049   2.10816
   A80        2.11641   0.00016   0.00000   0.00049   0.00049   2.11689
   A81        2.05907  -0.00032   0.00000  -0.00098  -0.00098   2.05808
   A82        1.93013  -0.00033   0.00000  -0.00073  -0.00073   1.92940
   A83        1.91522   0.00023   0.00000   0.00076   0.00076   1.91598
   A84        2.05306   0.00011   0.00000  -0.00008  -0.00008   2.05298
   A85        1.90853  -0.00011   0.00000  -0.00048  -0.00048   1.90806
   A86        2.01946   0.00055   0.00000   0.00171   0.00171   2.02117
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   A88        2.78745   0.00091   0.00000   0.00245   0.00245   2.78990
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   D14       -1.98503   0.00000   0.00000  -0.00003  -0.00003  -1.98506
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   D17        0.01985  -0.00005   0.00000  -0.00016  -0.00016   0.01969
   D18        0.00011   0.00010   0.00000   0.00034   0.00034   0.00045
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   D20        3.13773  -0.00009   0.00000  -0.00029  -0.00029   3.13744
   D21        0.00065  -0.00003   0.00000  -0.00009  -0.00009   0.00056
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   D37        1.65148  -0.00018   0.00000  -0.00057  -0.00057   1.65091
   D38       -0.15070   0.00023   0.00000   0.00062   0.00062  -0.15009
   D39        0.62261  -0.00036   0.00000  -0.00110  -0.00110   0.62152
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   D44        1.06647  -0.00002   0.00000  -0.00005  -0.00005   1.06642
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   D48       -3.14030   0.00006   0.00000   0.00018   0.00018  -3.14012
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   D79       -1.85513  -0.00053   0.00000  -0.00141  -0.00141  -1.85655
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   D81       -0.51605   0.00001   0.00000   0.00002   0.00002  -0.51603
   D82        1.26613  -0.00040   0.00000  -0.00104  -0.00104   1.26509
   D83       -2.07397  -0.00016   0.00000  -0.00028  -0.00028  -2.07424
   D84        2.08930   0.00017   0.00000   0.00045   0.00045   2.08974
   D85        0.02674  -0.00020   0.00000  -0.00075  -0.00075   0.02599
   D86        0.85365  -0.00001   0.00000   0.00020   0.00020   0.85385
   D87       -1.26628   0.00032   0.00000   0.00093   0.00093  -1.26535
   D88        2.95435  -0.00004   0.00000  -0.00027  -0.00027   2.95408
   D89        3.07042  -0.00086   0.00000  -0.00265  -0.00263   3.06779
   D90        1.00341  -0.00011   0.00000  -0.00035  -0.00032   1.00309
   D91       -1.08671  -0.00008   0.00000  -0.00028  -0.00027  -1.08698
   D92       -1.11122  -0.00070   0.00000  -0.00216  -0.00217  -1.11339
   D93        3.10496   0.00004   0.00000   0.00013   0.00015   3.10511
   D94        1.01484   0.00007   0.00000   0.00020   0.00019   1.01503
   D95        0.96839   0.00026   0.00000   0.00083   0.00081   0.96920
   D96       -1.09862   0.00101   0.00000   0.00313   0.00313  -1.09549
   D97        3.09445   0.00104   0.00000   0.00320   0.00317   3.09762
   D98        0.95161   0.00250   0.00000   0.00778   0.00777   0.95938
   D99       -1.10888   0.00247   0.00000   0.00772   0.00771  -1.10117
   D100       3.07911   0.00195   0.00000   0.00621   0.00620   3.08532
   D101       3.13685  -0.00111   0.00000  -0.00349  -0.00348   3.13336
   D102       1.07635  -0.00114   0.00000  -0.00354  -0.00354   1.07281
   D103      -1.01884  -0.00166   0.00000  -0.00505  -0.00505  -1.02389
   D104      -1.12468  -0.00053   0.00000  -0.00167  -0.00167  -1.12635
   D105       3.09800  -0.00056   0.00000  -0.00173  -0.00172   3.09628
   D106       1.00281  -0.00107   0.00000  -0.00323  -0.00323   0.99958
   D107       1.89883  -0.00009   0.00000  -0.00039  -0.00039   1.89844
   D108      -1.23704   0.00051   0.00000   0.00143   0.00143  -1.23561
   D109      -2.29452   0.00104   0.00000   0.00322   0.00321  -2.29131
   D110       0.85279   0.00163   0.00000   0.00504   0.00503   0.85782
   D111      -0.17798  -0.00190   0.00000  -0.00590  -0.00589  -0.18387
   D112       2.96934  -0.00130   0.00000  -0.00408  -0.00407   2.96526
   D113      -0.72037   0.00030   0.00000   0.00102   0.00102  -0.71936
   D114       1.46383   0.00080   0.00000   0.00239   0.00239   1.46621
   D115      -2.78204   0.00039   0.00000   0.00130   0.00130  -2.78073
   D116       2.56388  -0.00039   0.00000  -0.00122  -0.00123   2.56266
   D117      -1.53510   0.00011   0.00000   0.00015   0.00015  -1.53496
   D118       0.50222  -0.00030   0.00000  -0.00094  -0.00094   0.50128
   D119      -3.13319  -0.00070   0.00000  -0.00217  -0.00217  -3.13535
   D120       0.01884  -0.00053   0.00000  -0.00163  -0.00163   0.01721
   D121       0.01391  -0.00013   0.00000  -0.00042  -0.00042   0.01349
   D122      -3.11726   0.00004   0.00000   0.00012   0.00012  -3.11714
         Item               Value     Threshold  Converged?
 Maximum Force            0.016122     0.000450     NO 
 RMS     Force            0.001702     0.000300     NO 
 Maximum Displacement     0.039068     0.001800     NO 
 RMS     Displacement     0.010366     0.001200     NO 
 Predicted change in Energy=-1.331957D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.114426    2.526772    0.487971
      3          6           0       -2.756794    2.143841   -0.034100
      4          6           0       -2.200909    0.922833   -0.380199
      5          7           0       -1.736584    3.078597   -0.268907
      6          6           0       -0.626789    2.437899   -0.732206
      7          7           0       -0.873355    1.112842   -0.814508
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.903245    1.594635    1.433170
     10          6           0        4.016886    0.948842    0.401735
     11          6           0        2.640211    0.836273    0.295745
     12          7           0        4.515672    0.288416   -0.733091
     13          6           0        3.478934   -0.193367   -1.475678
     14          7           0        2.312217    0.122556   -0.876836
     15          1           0       -3.561931    2.727592    2.611537
     16          1           0       -5.080972    3.520048    2.167710
     17          1           0       -3.550954    4.273942    1.725166
     18          1           0       -4.700446    1.610651    0.616882
     19          1           0       -4.637396    3.130887   -0.266814
     20          1           0       -2.665313   -0.049510   -0.356633
     21          1           0       -1.814731    4.077885   -0.112450
     22          1           0        0.295931    2.933997   -0.988807
     23          1           0        3.472201    3.087988    2.172484
     24          1           0        3.488341    1.572222    3.113726
     25          1           0        4.806281    2.737843    3.279071
     26          1           0        5.567385    0.833284    1.867177
     27          1           0        5.554211    2.331283    0.940322
     28          1           0        1.888895    1.200849    0.976415
     29          1           0        5.498762    0.187950   -0.964445
     30          1           0        3.595948   -0.740393   -2.397580
     31          8           0        0.340721   -0.466942   -3.511835
     32          1           0        0.064851   -1.312032   -3.917331
     33          1           0        0.390205    0.248728   -4.174328
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.342119   -4.290047    3.106760
     36          1           0       -2.718524   -2.571469    2.968385
     37          1           0       -3.947799   -3.775034    2.582235
     38          6           0       -2.427481   -3.563062    1.031175
     39          1           0       -3.009889   -2.879707    0.400022
     40          1           0       -2.575906   -4.574596    0.627498
     41          6           0       -0.894588   -3.177122    0.903667
     42          1           0       -0.326891   -3.860958    1.544564
     43          1           0       -0.775379   -2.152597    1.266425
     44          6           0       -0.413523   -3.258811   -0.525086
     45          8           0       -0.131109   -2.212335   -1.229023
     46          7           0       -0.284318   -4.475795   -1.083894
     47          1           0        0.041042   -4.576567   -2.039943
     48          1           0       -0.516488   -5.318615   -0.570023
     49         30           0        0.416468   -0.320773   -1.449444
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551467   0.000000
     3  C    2.554170   1.504113   0.000000
     4  C    3.745009   2.643461   1.385516   0.000000
     5  N    3.139312   2.555681   1.403471   2.208008   0.000000
     6  C    4.371448   3.695990   2.260696   2.212959   1.362638
     7  N    4.686689   3.768314   2.284587   1.409655   2.215183
     8  C    8.270342   8.487626   7.344932   7.097790   6.546305
     9  C    9.135927   9.114860   7.818614   7.362652   7.013312
    10  C    8.536098   8.283449   6.892076   6.266823   6.171550
    11  C    7.305714   6.965620   5.562931   4.888849   4.950069
    12  N    9.447158   8.998879   7.537902   6.755700   6.862309
    13  C    8.946165   8.301457   6.813589   5.891230   6.274047
    14  N    7.621609   6.996048   5.521836   4.610358   5.049806
    15  H    1.095906   2.203431   2.826376   3.749669   3.428127
    16  H    1.095054   2.177689   3.484783   4.640272   4.161359
    17  H    1.097938   2.213765   2.874549   4.181520   2.949087
    18  H    2.180161   1.095132   2.117983   2.777579   3.424027
    19  H    2.179199   1.099161   2.136604   3.290110   2.901283
    20  H    4.241668   3.074169   2.218826   1.077811   3.264244
    21  H    3.067132   2.838143   2.152707   3.189855   1.014476
    22  H    5.202227   4.668828   3.294684   3.263341   2.161084
    23  H    7.545271   7.791627   6.675388   6.586977   5.752558
    24  H    7.853220   8.099865   7.016928   6.707965   6.404000
    25  H    9.004305   9.349534   8.278288   8.110810   7.450728
    26  H    9.942261   9.925098   8.638540   8.087343   7.934246
    27  H    9.706270   9.681186   8.370032   7.991833   7.428082
    28  H    6.369920   6.167375   4.846938   4.317893   4.268590
    29  H   10.437222   9.999649   8.534943   7.756696   7.822393
    30  H    9.637548   8.857237   7.366287   6.359222   6.895784
    31  O    7.882928   6.693960   5.339048   4.265970   5.234751
    32  H    8.448433   7.183973   5.914747   4.758108   5.986133
    33  H    8.074766   6.871552   5.535030   4.643674   5.271025
    34  C    6.993143   6.520664   6.234402   5.363375   7.274781
    35  H    7.894198   7.514529   7.171602   6.273192   8.127651
    36  H    6.137564   5.838926   5.590218   4.867349   6.585401
    37  H    7.123635   6.642776   6.580030   5.822164   7.745369
    38  C    7.107169   6.342470   5.814809   4.708138   6.802880
    39  H    6.436429   5.518854   5.048619   3.965161   6.129449
    40  H    8.110342   7.267457   6.753357   5.601589   7.751088
    41  C    7.275825   6.563121   5.714881   4.490481   6.420117
    42  H    8.088214   7.500993   6.667400   5.486466   7.309811
    43  H    6.397688   5.801010   4.906807   3.768525   5.535933
    44  C    7.871729   6.942329   5.909368   4.549932   6.479109
    45  O    7.434003   6.424486   5.224781   3.851474   5.611892
    46  N    9.128459   8.134890   7.143864   5.771802   7.735769
    47  H    9.692924   8.609047   7.550840   6.166400   8.055933
    48  H    9.629678   8.695666   7.809894   6.467533   8.490729
    49  Zn   6.630282   5.691317   4.259943   3.088770   4.193449
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350313   0.000000
     8  C    5.773996   6.135314   0.000000
     9  C    5.998435   6.217178   1.543392   0.000000
    10  C    5.006678   5.041884   2.543897   1.505504   0.000000
    11  C    3.780897   3.695173   3.067940   2.643894   1.385330
    12  N    5.573615   5.452332   3.875863   2.559122   1.404556
    13  C    4.932877   4.591922   4.781758   3.699596   2.262457
    14  N    3.744261   3.336528   4.444994   3.770488   2.285474
    15  H    4.458654   4.644744   7.686849   8.621564   8.092320
    16  H    5.424048   5.691424   9.283839  10.194673   9.617733
    17  H    4.237979   4.859221   7.960688   8.873411   8.371377
    18  H    4.370247   4.116226   9.050239   9.638333   8.745064
    19  H    4.096558   4.305865   9.234421   9.811924   8.950132
    20  H    3.237876   2.184451   7.740688   7.949194   6.798795
    21  H    2.117747   3.189130   6.744856   7.327119   6.638000
    22  H    1.078596   2.171224   5.253358   5.374682   4.440715
    23  H    5.065723   5.630913   1.097042   2.196492   2.829873
    24  H    5.698674   5.887822   1.096986   2.196981   2.832465
    25  H    6.760071   7.187231   1.094374   2.173403   3.478898
    26  H    6.906473   6.982315   2.171547   1.099591   2.136568
    27  H    6.404176   6.773303   2.171377   1.099684   2.136489
    28  H    3.283039   3.293202   2.939427   3.074085   2.218582
    29  H    6.529822   6.440635   4.332735   2.842879   2.154382
    30  H    5.541347   5.090704   5.834406   4.672903   3.296493
    31  O    4.135277   3.353397   7.662433   7.037031   5.552897
    32  H    4.968438   4.048180   8.445707   7.777316   6.275704
    33  H    4.204160   3.692109   7.962435   7.322775   5.880759
    34  C    7.168011   6.062300   9.108359   9.389917   8.496596
    35  H    7.933806   6.835556   9.231025   9.482916   8.671797
    36  H    6.569893   5.593664   8.392130   8.820696   8.021598
    37  H    7.785574   6.699359  10.085253  10.416078   9.513453
    38  C    6.508728   5.261742   8.907170   8.972346   7.891979
    39  H    5.936163   4.688316   9.060789   9.149034   8.002084
    40  H    7.404252   6.109420   9.775439   9.728630   8.603734
    41  C    5.854593   4.621295   7.594644   7.527610   6.434135
    42  H    6.704418   5.531956   7.651204   7.558455   6.580930
    43  H    5.008919   3.873368   6.729041   6.805611   5.773424
    44  C    5.704462   4.405288   7.795861   7.460478   6.179957
    45  O    4.702894   3.432136   7.254658   6.850185   5.464273
    46  N    6.931100   5.626047   8.852454   8.372369   7.080547
    47  H    7.166513   5.891281   9.212573   8.589952   7.231823
    48  H    7.758994   6.445989   9.438610   9.009957   7.795949
    49  Zn   3.035307   2.030281   6.046427   5.666518   4.242852
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208167   0.000000
    13  C    2.213945   1.363223   0.000000
    14  N    1.411354   2.214360   1.348943   0.000000
    15  H    6.885242   9.076552   8.649342   7.311674   0.000000
    16  H    8.385915  10.533455  10.016772   8.687431   1.769874
    17  H    7.224357   9.327266   8.923092   7.640758   1.782406
    18  H    7.388372   9.407846   8.633397   7.322777   2.553903
    19  H    7.651489   9.595608   8.853633   7.597322   3.099060
    20  H    5.418376   7.198782   6.246977   5.007596   4.162482
    21  H    5.524597   7.404003   6.937209   5.767201   3.506580
    22  H    3.397965   4.987054   4.488759   3.461524   5.280926
    23  H    3.047060   4.167589   4.906773   4.408822   7.057030
    24  H    3.033474   4.183487   4.917319   4.405609   7.161942
    25  H    4.148260   4.709733   5.741209   5.507418   8.394801
    26  H    3.322312   2.857337   4.073122   4.316349   9.353443
    27  H    3.337953   2.837636   4.064196   4.323317   9.276533
    28  H    1.077359   3.264185   3.238028   2.185511   5.892035
    29  H    3.190566   1.014930   2.118128   3.188420  10.066459
    30  H    3.263940   2.162144   1.078347   2.169172   9.399649
    31  O    4.635050   5.071707   3.750888   3.343280   7.932933
    32  H    5.384952   5.701810   4.343852   4.043922   8.491068
    33  H    5.038779   5.372446   4.125337   3.818835   8.234811
    34  C    7.386337   8.936216   8.214724   7.199342   6.317671
    35  H    7.681444   9.095938   8.465589   7.550030   7.140059
    36  H    6.889975   8.614724   7.988338   6.881268   5.377614
    37  H    8.360267   9.956573   9.189742   8.145193   6.514131
    38  C    6.751038   8.133504   7.247406   6.299922   6.584592
    39  H    6.763358   8.243483   7.269078   6.242496   6.052880
    40  H    7.522994   8.705778   7.763994   6.944062   7.630898
    41  C    5.382538   6.630222   5.804461   4.933727   6.700536
    42  H    5.694491   6.771665   6.087478   5.356907   7.417069
    43  H    4.641317   6.160507   5.427421   4.393534   5.778447
    44  C    5.173854   6.076434   5.044977   4.357410   7.455729
    45  O    4.393080   5.300216   4.143608   3.397881   7.136058
    46  N    6.218870   6.772052   5.714434   5.284856   8.734286
    47  H    6.442822   6.737821   5.599101   5.347224   9.379148
    48  H    6.971152   7.535784   6.561385   6.140199   9.172704
    49  Zn   3.054419   4.205681   3.065228   2.029356   6.450717
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762146   0.000000
    18  H    2.489109   3.105277   0.000000
    19  H    2.505018   2.540653   1.759549   0.000000
    20  H    4.994943   4.879599   2.801005   3.743275   0.000000
    21  H    4.022269   2.535694   3.866073   2.981287   4.221197
    22  H    6.262439   4.894857   5.412325   4.989764   4.250873
    23  H    8.564080   7.136615   8.449531   8.468623   7.342302
    24  H    8.838671   7.666750   8.561071   8.937846   7.248508
    25  H    9.980217   8.638147   9.936582  10.095088   8.764268
    26  H   10.986198   9.746917  10.372844  10.675694   8.573330
    27  H   10.771572   9.343121  10.285033  10.293949   8.655105
    28  H    7.441567   6.292574   6.611854   6.918319   4.907263
    29  H   11.525799  10.287210  10.418661  10.577771   8.190112
    30  H   10.690284   9.654988   9.134798   9.344245   6.621644
    31  O    8.806138   8.065190   6.839302   6.946666   4.377875
    32  H    9.319668   8.724387   7.197862   7.428117   4.661151
    33  H    8.992039   8.157151   7.122166   6.989440   4.898973
    34  C    7.414482   7.892668   5.788912   7.443049   4.523362
    35  H    8.329508   8.758538   6.824913   8.468740   5.484679
    36  H    6.582463   7.007010   5.191118   6.831212   4.173590
    37  H    7.394196   8.104201   5.782274   7.502292   4.915409
    38  C    7.648736   7.947480   5.666155   7.167807   3.785184
    39  H    6.954924   7.295440   4.802949   6.262642   2.949791
    40  H    8.612251   8.969516   6.539959   8.026456   4.631728
    41  C    7.998481   7.952955   6.122872   7.427625   3.808645
    42  H    8.801639   8.752359   7.065910   8.411150   4.859002
    43  H    7.178394   7.015316   5.476321   6.721696   3.260237
    44  C    8.659628   8.464601   6.587371   7.663944   3.924098
    45  O    8.300551   7.905338   6.237101   7.055671   3.443990
    46  N    9.874934   9.752929   7.709711   8.802188   5.078390
    47  H   10.463964  10.266936   8.235417   9.188940   5.536437
    48  H   10.317541  10.319546   8.181013   9.405738   5.694423
    49  Zn   7.619550   6.850546   5.846615   6.233306   3.281035
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555655   0.000000
    23  H    5.844011   4.483990   0.000000
    24  H    6.693962   5.373703   1.784305   0.000000
    25  H    7.558831   6.212609   1.768306   1.767195   0.000000
    26  H    8.303132   6.352784   3.093008   2.534233   2.489994
    27  H    7.645930   5.633321   2.534875   3.093166   2.488863
    28  H    4.814541   3.066502   2.738381   2.695226   4.021904
    29  H    8.327344   5.883096   4.728371   4.752839   4.998891
    30  H    7.596911   5.135747   5.962994   5.977814   6.766639
    31  O    6.071016   4.234863   7.399674   7.613394   8.736606
    32  H    6.860113   5.163179   8.249610   8.335165   9.522125
    33  H    6.001920   4.167386   7.605401   8.029061   9.013911
    34  C    8.133820   8.018681   9.193534   8.195609   9.960999
    35  H    8.981299   8.713196   9.440052   8.268042  10.025994
    36  H    7.383921   7.420004   8.425437   7.464347   9.214554
    37  H    8.572027   8.704750  10.115600   9.174519  10.933300
    38  C    7.750316   7.328647   8.963554   8.105869   9.853007
    39  H    7.078072   6.830552   8.987351   8.331317  10.046805
    40  H    8.717358   8.199930   9.883409   8.985533  10.723772
    41  C    7.383378   6.507270   7.741469   6.830131   8.551565
    42  H    8.245277   7.278550   7.944510   6.821856   8.538276
    43  H    6.465327   5.666323   6.806366   5.955343   7.689089
    44  C    7.480692   6.250538   7.915654   7.197526   8.813502
    45  O    6.606677   5.169604   7.255861   6.803144   8.318955
    46  N    8.743644   7.433085   9.051312   8.272333   9.848159
    47  H    9.058623   7.588045   9.394828   8.732226  10.222524
    48  H    9.496790   8.303072   9.700616   8.780222  10.394899
    49  Zn   5.110185   3.289414   5.837424   5.817418   7.140340
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761600   0.000000
    28  H    3.802611   3.835847   0.000000
    29  H    2.905038   2.867941   4.221853   0.000000
    30  H    4.954914   4.940807   4.250446   2.556638   0.000000
    31  O    7.611989   7.404880   5.032173   5.789946   3.451499
    32  H    8.266850   8.185574   5.795728   6.363716   3.886524
    33  H    7.977762   7.560664   5.448189   6.033606   3.796312
    34  C    9.537010  10.399163   6.901333   9.805455   8.589782
    35  H    9.505017  10.530313   7.251882   9.904877   8.840727
    36  H    9.025591   9.827927   6.279064   9.518683   8.486399
    37  H   10.596539  11.413640   7.836138  10.840742   9.534973
    38  C    9.162131   9.922649   6.428759   8.993215   7.483683
    39  H    9.460892  10.039429   6.401660   9.147099   7.486008
    40  H    9.853688  10.671824   7.308349   9.508754   7.870451
    41  C    7.666082   8.481207   5.188420   7.462471   6.082828
    42  H    7.542048   8.561327   5.554673   7.525093   6.377076
    43  H    7.036125   7.763713   4.292793   7.058314   5.876033
    44  C    7.631476   8.307251   5.238721   6.857719   5.091613
    45  O    7.164851   7.594300   4.538084   6.125914   4.174098
    46  N    8.434310   9.193595   6.418101   7.430263   5.543958
    47  H    8.664441   9.327132   6.774327   7.324208   5.242279
    48  H    8.988844   9.882078   7.119042   8.164623   6.419674
    49  Zn   6.234082   6.256260   3.219964   5.130666   3.344270
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977092   0.000000
    33  H    0.976488   1.614891   0.000000
    34  C    7.483008   7.404987   8.345420   0.000000
    35  H    8.100591   7.999996   9.004461   1.096713   0.000000
    36  H    7.468686   7.533023   8.284688   1.099140   1.764748
    37  H    8.153071   8.025715   8.981096   1.095944   1.765948
    38  C    6.155310   5.980515   7.040338   1.534462   2.200875
    39  H    5.687762   5.527311   6.501724   2.206916   3.124326
    40  H    6.520247   6.186549   7.424271   2.153065   2.506465
    41  C    5.326136   5.257481   6.258848   2.572268   2.861393
    42  H    6.126355   6.040098   7.078804   2.741017   2.585676
    43  H    5.188342   5.318258   6.060260   2.810030   3.226484
    44  C    4.157413   3.940319   5.125014   3.911367   4.239486
    45  O    2.912087   2.841821   3.873425   4.819833   5.291925
    46  N    4.728264   4.261418   5.685674   4.517831   4.672326
    47  H    4.375533   3.765945   5.287814   5.492147   5.678918
    48  H    5.738275   5.253107   6.693909   4.255680   4.231976
    49  Zn   2.068952   2.682666   2.783885   6.072601   6.642585
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.763178   0.000000
    38  C    2.195619   2.182220   0.000000
    39  H    2.603150   2.538374   1.097510   0.000000
    40  H    3.084251   2.518409   1.099175   1.764295   0.000000
    41  C    2.820747   3.535135   1.585865   2.194678   2.203641
    42  H    3.067565   3.767640   2.182839   3.077549   2.531473
    43  H    2.616855   3.798407   2.184992   2.504471   3.084834
    44  C    4.241439   4.734241   2.563307   2.782204   2.781302
    45  O    4.943878   5.615588   3.493749   3.374395   3.873497
    46  N    5.096349   5.229976   3.146386   3.489733   2.861817
    47  H    6.059618   6.157746   4.068484   4.259219   3.736799
    48  H    4.991603   4.908489   3.049212   3.620264   2.495761
    49  Zn   5.866090   6.872639   4.975334   4.659247   5.600268
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.095747   0.000000
    43  H    1.093368   1.788015   0.000000
    44  C    1.509779   2.157206   2.136390   0.000000
    45  O    2.462129   3.232503   2.577968   1.292438   0.000000
    46  N    2.451404   2.699746   3.341016   1.345367   2.273277
    47  H    3.390972   3.673712   4.180221   2.058617   2.505358
    48  H    2.626921   2.575304   3.669228   2.062866   3.198714
    49  Zn   3.926159   4.695697   3.485976   3.189888   1.981523
                   46         47         48         49
    46  N    0.000000
    47  H    1.014911   0.000000
    48  H    1.014057   1.738431   0.000000
    49  Zn   4.229532   4.312936   5.159672   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.558873   -4.422093    0.991999
      2          6           0        3.669622   -3.435117   -0.199916
      3          6           0        2.384563   -2.713085   -0.499334
      4          6           0        2.067766   -1.366580   -0.578203
      5          7           0        1.178788   -3.378680   -0.769184
      6          6           0        0.193102   -2.465661   -0.996347
      7          7           0        0.700581   -1.219012   -0.888292
      8          6           0       -4.149680   -2.019919    2.782620
      9          6           0       -4.864237   -0.996239    1.875125
     10          6           0       -3.944439   -0.353839    0.871216
     11          6           0       -2.586184   -0.487218    0.633535
     12          7           0       -4.380783    0.584347   -0.078622
     13          6           0       -3.326228    0.987451   -0.842690
     14          7           0       -2.207800    0.352345   -0.435988
     15          1           0        3.249919   -3.910100    1.910379
     16          1           0        4.534928   -4.882289    1.178222
     17          1           0        2.853353   -5.238863    0.790516
     18          1           0        4.439951   -2.685849    0.011050
     19          1           0        3.998169   -3.980020   -1.096182
     20          1           0        2.723065   -0.520834   -0.447916
     21          1           0        1.060864   -4.386116   -0.787315
     22          1           0       -0.828783   -2.722557   -1.226834
     23          1           0       -3.720030   -2.843088    2.198415
     24          1           0       -3.352072   -1.548663    3.370086
     25          1           0       -4.865620   -2.453256    3.487818
     26          1           0       -5.322369   -0.214517    2.498121
     27          1           0       -5.688469   -1.493852    1.343779
     28          1           0       -1.876855   -1.105310    1.158432
     29          1           0       -5.336672    0.909910   -0.180443
     30          1           0       -3.397383    1.705060   -1.644442
     31          8           0       -0.362311    1.026030   -3.141139
     32          1           0        0.050353    1.862781   -3.431423
     33          1           0       -0.608258    0.465353   -3.901849
     34          6           0        3.868724    2.299115    2.898150
     35          1           0        3.544043    3.002314    3.674599
     36          1           0        3.546503    1.297872    3.217205
     37          1           0        4.964663    2.296045    2.898975
     38          6           0        3.320380    2.662034    1.511722
     39          1           0        3.699934    2.006919    0.717184
     40          1           0        3.643161    3.683234    1.264435
     41          6           0        1.735695    2.603751    1.493178
     42          1           0        1.371329    3.254767    2.295721
     43          1           0        1.435643    1.571912    1.695002
     44          6           0        1.175090    3.033617    0.158873
     45          8           0        0.630568    2.205502   -0.670655
     46          7           0        1.257632    4.333936   -0.176341
     47          1           0        0.888636    4.666725   -1.061292
     48          1           0        1.696769    5.009644    0.439197
     49         30           0       -0.310268    0.524422   -1.134589
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2011897      0.1606215      0.1205802
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1918.3956337667 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12363 LenP2D=   47388.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000460    0.000552    0.001219 Ang=  -0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09025934     A.U. after   10 cycles
            NFock= 10  Conv=0.49D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12363 LenP2D=   47388.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.001281033    0.000274862   -0.000058911
      3        6          -0.000019777    0.000049374    0.000108332
      4        6          -0.000134883    0.000078445   -0.000533568
      5        7           0.000125098   -0.000091017   -0.000098624
      6        6          -0.000036026    0.000132696    0.000030382
      7        7           0.000071571   -0.000269720    0.000200054
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000179188    0.000192289   -0.000008700
     10        6          -0.000073253   -0.000066584    0.000118284
     11        6           0.000124203   -0.000151571    0.000066214
     12        7           0.000063818    0.000063876   -0.000052410
     13        6          -0.000048187   -0.000146801    0.000031809
     14        7          -0.000204049    0.000122792   -0.000331828
     15        1           0.000528824    0.000242911   -0.000099794
     16        1           0.000037891    0.000138361   -0.000033822
     17        1           0.000389260   -0.000127830    0.000206720
     18        1          -0.000335155    0.000159032   -0.000106324
     19        1          -0.000527574   -0.000245608    0.000138922
     20        1          -0.000000244   -0.000015716    0.000163071
     21        1          -0.000078340   -0.000006618    0.000048405
     22        1           0.000063056   -0.000088424    0.000047230
     23        1           0.000015771    0.000038637    0.000025785
     24        1          -0.000028724    0.000024476   -0.000007132
     25        1          -0.000002278    0.000056169   -0.000026261
     26        1           0.000033926    0.000005701   -0.000019972
     27        1           0.000107463   -0.000100569   -0.000026334
     28        1          -0.000026104    0.000003718   -0.000026253
     29        1          -0.000000684   -0.000007004   -0.000002218
     30        1           0.000022749    0.000026446   -0.000016641
     31        8          -0.000454438   -0.000201180    0.000093051
     32        1           0.000109000    0.000022798   -0.000094061
     33        1           0.000189056    0.000031320    0.000037867
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.001029217   -0.001273635   -0.002072993
     36        1          -0.000010382    0.000249227   -0.000853973
     37        1           0.000024593   -0.000691234   -0.001114794
     38        6           0.011731968   -0.004551875   -0.003024565
     39        1          -0.002737899    0.000742346    0.002688525
     40        1          -0.000630888    0.000489571   -0.001253507
     41        6          -0.014563141   -0.001685011    0.000515485
     42        1           0.002539534    0.001105957   -0.000285811
     43        1           0.003214995   -0.000213548    0.000739146
     44        6           0.004390150   -0.000347207   -0.000100477
     45        8          -0.000448553    0.000359805    0.000161970
     46        7          -0.000658258    0.000441817    0.000025171
     47        1          -0.000473573   -0.000173949   -0.000167211
     48        1           0.000370240   -0.000171920   -0.000045579
     49       30           0.000216273    0.000118752    0.000503327
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.014563141 RMS     0.001756524

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005868008 RMS     0.000850039
 Search for a local minimum.
 Step number  59 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   45   47   59   46
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.00970535 RMS(Int)=  0.00006832
 Iteration  2 RMS(Cart)=  0.00011223 RMS(Int)=  0.00003112
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00003112
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604   0.00136   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00034   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367   0.00007   0.00000   0.00000   0.00000   3.45367
    X8        7.77081  -0.00001   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199   0.00007   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352   0.00008   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00365   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.00587   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041  -0.00466   0.00000   0.00000   0.00000   4.72041
    R1        2.93185  -0.00006   0.00000  -0.00066  -0.00066   2.93119
    R2        2.07096   0.00004   0.00000   0.00035   0.00036   2.07132
    R3        2.06935  -0.00002   0.00000  -0.00016  -0.00016   2.06919
    R4        2.07480   0.00005   0.00000   0.00042   0.00042   2.07523
    R5        2.84236   0.00000   0.00000  -0.00005  -0.00005   2.84231
    R6        2.06950   0.00003   0.00000   0.00029   0.00029   2.06979
    R7        2.07711   0.00002   0.00000   0.00018   0.00018   2.07729
    R8        2.61825   0.00008   0.00000   0.00022   0.00023   2.61847
    R9        2.65218  -0.00004   0.00000  -0.00020  -0.00020   2.65198
   R10        2.66386   0.00002   0.00000  -0.00007  -0.00007   2.66379
   R11        2.03677   0.00002   0.00000   0.00015   0.00015   2.03692
   R12        2.57501  -0.00006   0.00000  -0.00022  -0.00022   2.57479
   R13        1.91708   0.00001   0.00000   0.00006   0.00006   1.91714
   R14        2.55172   0.00004   0.00000   0.00031   0.00031   2.55203
   R15        2.03825   0.00000   0.00000   0.00002   0.00002   2.03827
   R16        3.83667  -0.00010   0.00000  -0.00111  -0.00111   3.83557
   R17        2.91659  -0.00003   0.00000  -0.00033  -0.00033   2.91626
   R18        2.07311   0.00001   0.00000   0.00008   0.00008   2.07319
   R19        2.07300   0.00000   0.00000  -0.00003  -0.00003   2.07298
   R20        2.06807   0.00000   0.00000   0.00004   0.00004   2.06811
   R21        2.84499  -0.00007   0.00000  -0.00044  -0.00044   2.84455
   R22        2.07793   0.00001   0.00000   0.00007   0.00007   2.07800
   R23        2.07810   0.00001   0.00000   0.00007   0.00007   2.07817
   R24        2.61789  -0.00006   0.00000  -0.00042  -0.00042   2.61747
   R25        2.65423   0.00003   0.00000   0.00026   0.00026   2.65449
   R26        2.66707  -0.00004   0.00000  -0.00020  -0.00020   2.66687
   R27        2.03591   0.00000   0.00000   0.00002   0.00002   2.03594
   R28        2.57612   0.00001   0.00000   0.00008   0.00008   2.57619
   R29        1.91794   0.00000   0.00000   0.00000   0.00000   1.91794
   R30        2.54913   0.00002   0.00000   0.00013   0.00013   2.54926
   R31        2.03778   0.00000   0.00000   0.00003   0.00003   2.03781
   R32        3.83493  -0.00028   0.00000  -0.00224  -0.00224   3.83268
   R33        1.84644  -0.00001   0.00000  -0.00010  -0.00010   1.84634
   R34        1.84529   0.00001   0.00000   0.00006   0.00006   1.84535
   R35        3.90975  -0.00002   0.00000  -0.00018  -0.00018   3.90958
   R36        2.07249   0.00021   0.00000   0.00179   0.00179   2.07428
   R37        2.07707  -0.00014   0.00000  -0.00124  -0.00124   2.07583
   R38        2.07103   0.00003   0.00000   0.00027   0.00027   2.07130
   R39        2.89971   0.00139   0.00000   0.01193   0.01193   2.91164
   R40        2.07399   0.00037   0.00000   0.00316   0.00316   2.07715
   R41        2.07714   0.00010   0.00000   0.00081   0.00081   2.07795
   R42        2.99685  -0.00584   0.00000  -0.05000  -0.05000   2.94685
   R43        2.07066   0.00046   0.00000   0.00393   0.00393   2.07459
   R44        2.06617   0.00040   0.00000   0.00339   0.00339   2.06956
   R45        2.85307   0.00098   0.00000   0.00840   0.00840   2.86147
   R46        2.44235  -0.00011   0.00000  -0.00121  -0.00121   2.44114
   R47        2.54237  -0.00008   0.00000  -0.00070  -0.00070   2.54167
   R48        3.74454  -0.00018   0.00000  -0.00177  -0.00176   3.74277
   R49        1.91790   0.00002   0.00000   0.00020   0.00020   1.91810
   R50        1.91629   0.00004   0.00000   0.00030   0.00030   1.91659
    A1        1.94628  -0.00003   0.00000  -0.00027  -0.00027   1.94601
    A2        1.91173   0.00018   0.00000   0.00158   0.00158   1.91331
    A3        1.95858   0.00005   0.00000   0.00041   0.00041   1.95899
    A4        1.88084   0.00015   0.00000   0.00133   0.00133   1.88217
    A5        1.89671  -0.00035   0.00000  -0.00298  -0.00298   1.89373
    A6        1.86642   0.00000   0.00000  -0.00003  -0.00003   1.86639
    A7        1.97940   0.00009   0.00000   0.00068   0.00068   1.98007
    A8        1.91502  -0.00010   0.00000  -0.00095  -0.00095   1.91407
    A9        1.90965  -0.00009   0.00000  -0.00058  -0.00058   1.90906
   A10        1.88692   0.00007   0.00000   0.00061   0.00061   1.88753
   A11        1.90819   0.00024   0.00000   0.00210   0.00210   1.91030
   A12        1.86085  -0.00023   0.00000  -0.00202  -0.00202   1.85883
   A13        2.30933  -0.00006   0.00000  -0.00103  -0.00103   2.30829
   A14        2.14675   0.00006   0.00000   0.00107   0.00107   2.14781
   A15        1.82710   0.00000   0.00000  -0.00003  -0.00003   1.82707
   A16        1.91348  -0.00002   0.00000   0.00002   0.00002   1.91350
   A17        2.23534  -0.00004   0.00000  -0.00044  -0.00044   2.23490
   A18        2.13426   0.00006   0.00000   0.00043   0.00043   2.13469
   A19        1.91321   0.00002   0.00000   0.00011   0.00011   1.91332
   A20        2.18250  -0.00009   0.00000  -0.00079  -0.00079   2.18171
   A21        2.18747   0.00008   0.00000   0.00068   0.00068   2.18815
   A22        1.91070   0.00003   0.00000   0.00003   0.00003   1.91073
   A23        2.16684   0.00008   0.00000   0.00079   0.00079   2.16762
   A24        2.20564  -0.00011   0.00000  -0.00081  -0.00081   2.20483
   A25        1.86028  -0.00003   0.00000  -0.00013  -0.00013   1.86015
   A26        2.21363   0.00031   0.00000   0.00136   0.00137   2.21500
   A27        2.20927  -0.00028   0.00000  -0.00124  -0.00124   2.20802
   A28        1.94538   0.00002   0.00000   0.00016   0.00016   1.94554
   A29        1.94612   0.00004   0.00000   0.00034   0.00034   1.94647
   A30        1.91627   0.00000   0.00000  -0.00004  -0.00004   1.91623
   A31        1.89945  -0.00002   0.00000  -0.00021  -0.00021   1.89924
   A32        1.87785  -0.00004   0.00000  -0.00038  -0.00038   1.87747
   A33        1.87620   0.00001   0.00000   0.00009   0.00009   1.87630
   A34        1.97386  -0.00001   0.00000   0.00017   0.00017   1.97404
   A35        1.90846   0.00008   0.00000   0.00062   0.00062   1.90908
   A36        1.90814   0.00002   0.00000   0.00005   0.00005   1.90819
   A37        1.90604  -0.00001   0.00000  -0.00021  -0.00021   1.90583
   A38        1.90584  -0.00001   0.00000  -0.00021  -0.00021   1.90563
   A39        1.85790  -0.00006   0.00000  -0.00046  -0.00046   1.85744
   A40        2.30816   0.00003   0.00000   0.00050   0.00050   2.30867
   A41        2.14857  -0.00005   0.00000  -0.00058  -0.00058   2.14799
   A42        1.82645   0.00002   0.00000   0.00008   0.00008   1.82653
   A43        1.91304   0.00001   0.00000   0.00011   0.00011   1.91315
   A44        2.23594   0.00003   0.00000   0.00024   0.00024   2.23618
   A45        2.13408  -0.00004   0.00000  -0.00033  -0.00033   2.13375
   A46        1.91370  -0.00002   0.00000  -0.00016  -0.00016   1.91355
   A47        2.18303   0.00002   0.00000   0.00012   0.00012   2.18316
   A48        2.18645   0.00001   0.00000   0.00003   0.00003   2.18648
   A49        1.91047  -0.00001   0.00000  -0.00007  -0.00006   1.91040
   A50        2.16815  -0.00002   0.00000  -0.00017  -0.00017   2.16798
   A51        2.20457   0.00003   0.00000   0.00024   0.00024   2.20481
   A52        1.86112   0.00001   0.00000   0.00003   0.00003   1.86115
   A53        2.16759   0.00008   0.00000   0.00083   0.00083   2.16843
   A54        2.25434  -0.00008   0.00000  -0.00085  -0.00086   2.25348
   A55        1.94619  -0.00002   0.00000  -0.00016  -0.00016   1.94603
   A56        2.07731   0.00018   0.00000   0.00154   0.00154   2.07885
   A57        2.24293  -0.00014   0.00000  -0.00119  -0.00119   2.24174
   A58        1.86688   0.00203   0.00000   0.01736   0.01733   1.88421
   A59        1.87267   0.00166   0.00000   0.01421   0.01401   1.88668
   A60        1.96301  -0.00332   0.00000  -0.02848  -0.02860   1.93441
   A61        1.86543   0.00101   0.00000   0.00867   0.00868   1.87411
   A62        1.95299  -0.00004   0.00000  -0.00036  -0.00037   1.95262
   A63        1.93766  -0.00097   0.00000  -0.00828  -0.00837   1.92929
   A64        1.97072  -0.00369   0.00000  -0.03176  -0.03172   1.93900
   A65        1.89449   0.00144   0.00000   0.01241   0.01241   1.90690
   A66        1.93795   0.00054   0.00000   0.00475   0.00474   1.94269
   A67        1.86517   0.00003   0.00000   0.00027   0.00028   1.86544
   A68        1.89143   0.00215   0.00000   0.01838   0.01840   1.90983
   A69        1.90176  -0.00043   0.00000  -0.00375  -0.00382   1.89794
   A70        1.87746   0.00135   0.00000   0.01173   0.01177   1.88923
   A71        1.88257   0.00169   0.00000   0.01438   0.01439   1.89696
   A72        1.95078   0.00122   0.00000   0.01030   0.01030   1.96108
   A73        1.91160  -0.00125   0.00000  -0.01072  -0.01096   1.90063
   A74        1.93334  -0.00171   0.00000  -0.01450  -0.01462   1.91873
   A75        1.90703  -0.00122   0.00000  -0.01054  -0.01071   1.89632
   A76        2.14271  -0.00003   0.00000  -0.00144  -0.00144   2.14128
   A77        2.06305  -0.00007   0.00000  -0.00004  -0.00004   2.06300
   A78        2.07740   0.00010   0.00000   0.00145   0.00144   2.07885
   A79        2.10816   0.00011   0.00000   0.00093   0.00093   2.10909
   A80        2.11689   0.00016   0.00000   0.00137   0.00137   2.11827
   A81        2.05808  -0.00027   0.00000  -0.00231  -0.00231   2.05577
   A82        1.92940  -0.00012   0.00000  -0.00053  -0.00054   1.92887
   A83        1.91598   0.00003   0.00000   0.00066   0.00066   1.91664
   A84        2.05298   0.00016   0.00000   0.00013   0.00013   2.05311
   A85        1.90806  -0.00007   0.00000  -0.00107  -0.00107   1.90699
   A86        2.02117   0.00025   0.00000   0.00259   0.00259   2.02376
   A87        1.60413  -0.00031   0.00000  -0.00229  -0.00229   1.60184
   A88        2.78990   0.00047   0.00000   0.00394   0.00393   2.79384
   A89        3.51158  -0.00075   0.00000  -0.00423  -0.00423   3.50734
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    D2        1.08807   0.00040   0.00000   0.00340   0.00340   1.09147
    D3        3.12394   0.00001   0.00000   0.00009   0.00009   3.12403
    D4       -3.10425   0.00003   0.00000   0.00033   0.00033  -3.10392
    D5       -0.99234   0.00011   0.00000   0.00089   0.00089  -0.99144
    D6        1.04354  -0.00028   0.00000  -0.00242  -0.00242   1.04112
    D7        1.10881  -0.00012   0.00000  -0.00093  -0.00093   1.10788
    D8       -3.06246  -0.00004   0.00000  -0.00037  -0.00037  -3.06283
    D9       -1.02659  -0.00043   0.00000  -0.00369  -0.00369  -1.03027
   D10        2.16193  -0.00006   0.00000  -0.00076  -0.00076   2.16116
   D11       -0.97529  -0.00003   0.00000  -0.00051  -0.00051  -0.97581
   D12        0.03427  -0.00004   0.00000  -0.00044  -0.00044   0.03383
   D13       -3.10295  -0.00002   0.00000  -0.00019  -0.00019  -3.10314
   D14       -1.98506   0.00007   0.00000   0.00050   0.00050  -1.98456
   D15        1.16090   0.00010   0.00000   0.00075   0.00075   1.16166
   D16       -3.13735   0.00008   0.00000   0.00080   0.00080  -3.13655
   D17        0.01969  -0.00004   0.00000  -0.00038  -0.00038   0.01931
   D18        0.00045   0.00006   0.00000   0.00059   0.00059   0.00104
   D19       -3.12569  -0.00006   0.00000  -0.00060  -0.00060  -3.12629
   D20        3.13744  -0.00005   0.00000  -0.00053  -0.00053   3.13691
   D21        0.00056  -0.00001   0.00000  -0.00015  -0.00015   0.00041
   D22       -0.00081  -0.00004   0.00000  -0.00033  -0.00033  -0.00114
   D23       -3.13769   0.00001   0.00000   0.00005   0.00005  -3.13764
   D24        0.00007  -0.00006   0.00000  -0.00064  -0.00064  -0.00057
   D25       -3.13662  -0.00001   0.00000  -0.00032  -0.00031  -3.13693
   D26        3.12727   0.00005   0.00000   0.00046   0.00046   3.12773
   D27       -0.00941   0.00010   0.00000   0.00078   0.00078  -0.00863
   D28        0.00089   0.00000   0.00000  -0.00006  -0.00006   0.00083
   D29        3.14115   0.00005   0.00000   0.00046   0.00046  -3.14158
   D30        3.13775  -0.00004   0.00000  -0.00045  -0.00045   3.13731
   D31       -0.00517   0.00000   0.00000   0.00007   0.00007  -0.00510
   D32       -0.00058   0.00004   0.00000   0.00042   0.00042  -0.00016
   D33        3.13612  -0.00001   0.00000   0.00011   0.00011   3.13622
   D34       -3.14080  -0.00001   0.00000  -0.00011  -0.00011  -3.14092
   D35       -0.00411  -0.00006   0.00000  -0.00043  -0.00043  -0.00453
   D36       -2.52594  -0.00033   0.00000  -0.00282  -0.00282  -2.52876
   D37        1.65091  -0.00019   0.00000  -0.00158  -0.00158   1.64933
   D38       -0.15009   0.00009   0.00000   0.00077   0.00076  -0.14932
   D39        0.62152  -0.00027   0.00000  -0.00244  -0.00244   0.61908
   D40       -1.48482  -0.00013   0.00000  -0.00119  -0.00119  -1.48602
   D41        2.99737   0.00015   0.00000   0.00115   0.00115   2.99851
   D42       -1.06106  -0.00001   0.00000  -0.00004  -0.00004  -1.06110
   D43        3.09415  -0.00004   0.00000  -0.00033  -0.00033   3.09382
   D44        1.06642  -0.00002   0.00000  -0.00016  -0.00016   1.06626
   D45        1.06559   0.00000   0.00000   0.00005   0.00005   1.06564
   D46       -1.06238  -0.00003   0.00000  -0.00025  -0.00025  -1.06263
   D47       -3.09012  -0.00001   0.00000  -0.00007  -0.00007  -3.09019
   D48       -3.14012   0.00004   0.00000   0.00035   0.00035  -3.13977
   D49        1.01509   0.00001   0.00000   0.00006   0.00006   1.01515
   D50       -1.01264   0.00003   0.00000   0.00024   0.00024  -1.01240
   D51       -0.02925  -0.00007   0.00000  -0.00068  -0.00068  -0.02993
   D52        3.11444  -0.00015   0.00000  -0.00135  -0.00135   3.11309
   D53        2.10007   0.00001   0.00000   0.00008   0.00008   2.10016
   D54       -1.03942  -0.00007   0.00000  -0.00060  -0.00060  -1.04001
   D55       -2.15802  -0.00008   0.00000  -0.00070  -0.00070  -2.15873
   D56        0.98567  -0.00016   0.00000  -0.00138  -0.00138   0.98429
   D57       -3.13902  -0.00020   0.00000  -0.00174  -0.00174  -3.14076
   D58       -0.01375  -0.00003   0.00000  -0.00026  -0.00026  -0.01401
   D59        0.00075  -0.00013   0.00000  -0.00116  -0.00116  -0.00040
   D60        3.12602   0.00004   0.00000   0.00032   0.00032   3.12635
   D61        3.13939   0.00016   0.00000   0.00139   0.00139   3.14078
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   D63       -0.00059   0.00010   0.00000   0.00087   0.00087   0.00028
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   D65       -0.00065   0.00012   0.00000   0.00104   0.00104   0.00039
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   D67       -3.12705  -0.00004   0.00000  -0.00034  -0.00034  -3.12739
   D68       -0.00161   0.00002   0.00000   0.00015   0.00015  -0.00146
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   D78        2.64552  -0.00009   0.00000  -0.00076  -0.00076   2.64476
   D79       -1.85655  -0.00039   0.00000  -0.00293  -0.00293  -1.85948
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   D82        1.26509  -0.00032   0.00000  -0.00231  -0.00231   1.26278
   D83       -2.07424  -0.00013   0.00000  -0.00054  -0.00054  -2.07478
   D84        2.08974   0.00004   0.00000   0.00038   0.00039   2.09013
   D85        0.02599  -0.00008   0.00000  -0.00123  -0.00123   0.02476
   D86        0.85385   0.00002   0.00000   0.00069   0.00069   0.85454
   D87       -1.26535   0.00019   0.00000   0.00161   0.00161  -1.26373
   D88        2.95408   0.00007   0.00000   0.00000   0.00000   2.95408
   D89        3.06779  -0.00088   0.00000  -0.00757  -0.00752   3.06026
   D90        1.00309   0.00037   0.00000   0.00323   0.00331   1.00640
   D91       -1.08698  -0.00033   0.00000  -0.00291  -0.00289  -1.08987
   D92       -1.11339  -0.00065   0.00000  -0.00557  -0.00556  -1.11895
   D93        3.10511   0.00061   0.00000   0.00523   0.00527   3.11038
   D94        1.01503  -0.00010   0.00000  -0.00091  -0.00092   1.01411
   D95        0.96920  -0.00005   0.00000  -0.00042  -0.00049   0.96871
   D96       -1.09549   0.00121   0.00000   0.01037   0.01035  -1.08515
   D97        3.09762   0.00050   0.00000   0.00423   0.00415   3.10177
   D98        0.95938   0.00185   0.00000   0.01600   0.01599   0.97538
   D99       -1.10117   0.00171   0.00000   0.01472   0.01474  -1.08643
   D100       3.08532   0.00138   0.00000   0.01219   0.01217   3.09749
   D101       3.13336  -0.00095   0.00000  -0.00814  -0.00816   3.12521
   D102       1.07281  -0.00110   0.00000  -0.00942  -0.00941   1.06340
   D103      -1.02389  -0.00142   0.00000  -0.01195  -0.01198  -1.03587
   D104      -1.12635   0.00002   0.00000   0.00016   0.00017  -1.12618
   D105       3.09628  -0.00012   0.00000  -0.00112  -0.00109   3.09519
   D106       0.99958  -0.00045   0.00000  -0.00365  -0.00365   0.99593
   D107       1.89844  -0.00005   0.00000  -0.00072  -0.00072   1.89773
   D108      -1.23561   0.00048   0.00000   0.00374   0.00374  -1.23187
   D109      -2.29131   0.00131   0.00000   0.01116   0.01104  -2.28027
   D110       0.85782   0.00183   0.00000   0.01562   0.01550   0.87332
   D111      -0.18387  -0.00212   0.00000  -0.01816  -0.01804  -0.20191
   D112       2.96526  -0.00159   0.00000  -0.01371  -0.01359   2.95168
   D113      -0.71936   0.00014   0.00000   0.00165   0.00164  -0.71772
   D114       1.46621   0.00057   0.00000   0.00504   0.00504   1.47126
   D115      -2.78073   0.00026   0.00000   0.00268   0.00268  -2.77806
   D116       2.56266  -0.00037   0.00000  -0.00326  -0.00327   2.55939
   D117      -1.53496   0.00005   0.00000   0.00013   0.00013  -1.53482
   D118       0.50128  -0.00025   0.00000  -0.00223  -0.00223   0.49905
   D119      -3.13535  -0.00066   0.00000  -0.00562  -0.00562  -3.14097
   D120       0.01721  -0.00053   0.00000  -0.00456  -0.00456   0.01264
   D121       0.01349  -0.00015   0.00000  -0.00132  -0.00132   0.01217
   D122      -3.11714  -0.00003   0.00000  -0.00026  -0.00026  -3.11740
         Item               Value     Threshold  Converged?
 Maximum Force            0.005835     0.000450     NO 
 RMS     Force            0.000687     0.000300     NO 
 Maximum Displacement     0.044060     0.001800     NO 
 RMS     Displacement     0.009726     0.001200     NO 
 Predicted change in Energy=-8.331594D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.112790    2.529235    0.486881
      3          6           0       -2.755155    2.143916   -0.033342
      4          6           0       -2.202496    0.921299   -0.379410
      5          7           0       -1.731646    3.075505   -0.265739
      6          6           0       -0.623001    2.431733   -0.727184
      7          7           0       -0.873395    1.107295   -0.810587
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.901779    1.590562    1.434888
     10          6           0        4.014503    0.942301    0.406135
     11          6           0        2.638005    0.829460    0.301062
     12          7           0        4.512933    0.279460   -0.727607
     13          6           0        3.475731   -0.202962   -1.469205
     14          7           0        2.309308    0.114634   -0.870521
     15          1           0       -3.562340    2.726121    2.610970
     16          1           0       -5.080642    3.522082    2.167144
     17          1           0       -3.547864    4.272914    1.728601
     18          1           0       -4.701725    1.614516    0.613750
     19          1           0       -4.635309    3.134997   -0.267032
     20          1           0       -2.670286   -0.049530   -0.356698
     21          1           0       -1.807616    4.074856   -0.108410
     22          1           0        0.302191    2.924369   -0.981584
     23          1           0        3.472511    3.087380    2.170608
     24          1           0        3.488086    1.574725    3.116644
     25          1           0        4.807207    2.739810    3.276960
     26          1           0        5.566087    0.830049    1.870205
     27          1           0        5.552931    2.325159    0.939154
     28          1           0        1.886795    1.195584    0.981039
     29          1           0        5.495910    0.178489   -0.959231
     30          1           0        3.592407   -0.751112   -2.390499
     31          8           0        0.342485   -0.474571   -3.506154
     32          1           0        0.066772   -1.318924   -3.913165
     33          1           0        0.394770    0.241526   -4.168016
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.329559   -4.296978    3.088569
     36          1           0       -2.719531   -2.568743    2.961453
     37          1           0       -3.947765   -3.779724    2.571224
     38          6           0       -2.420317   -3.573702    1.026900
     39          1           0       -3.023317   -2.888278    0.414702
     40          1           0       -2.568141   -4.582870    0.615973
     41          6           0       -0.913059   -3.195533    0.896858
     42          1           0       -0.331273   -3.880069    1.527854
     43          1           0       -0.775159   -2.172451    1.262464
     44          6           0       -0.422052   -3.268883   -0.533667
     45          8           0       -0.137073   -2.217614   -1.228190
     46          7           0       -0.293435   -4.481982   -1.100113
     47          1           0        0.032799   -4.577769   -2.056488
     48          1           0       -0.527486   -5.328759   -0.593338
     49         30           0        0.414799   -0.327723   -1.443782
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551117   0.000000
     3  C    2.554422   1.504087   0.000000
     4  C    3.744732   2.642941   1.385635   0.000000
     5  N    3.141087   2.556305   1.403367   2.207991   0.000000
     6  C    4.372720   3.696226   2.260605   2.212954   1.362522
     7  N    4.687054   3.768158   2.284668   1.409616   2.215244
     8  C    8.270342   8.486377   7.343129   7.099169   6.540150
     9  C    9.135179   9.112754   7.816043   7.362765   7.007105
    10  C    8.534919   8.281170   6.889505   6.266466   6.166053
    11  C    7.304886   6.963979   5.561096   4.888960   4.945689
    12  N    9.446054   8.996642   7.535470   6.755013   6.857548
    13  C    8.944838   8.299207   6.811276   5.890152   6.270045
    14  N    7.620253   6.994011   5.519750   4.609586   5.045972
    15  H    1.096094   2.203069   2.825402   3.748190   3.427676
    16  H    1.094968   2.178478   3.485595   4.640337   4.163427
    17  H    1.098162   2.213917   2.874972   4.181752   2.951242
    18  H    2.179273   1.095286   2.118520   2.777240   3.424815
    19  H    2.178529   1.099254   2.138185   3.291150   2.904273
    20  H    4.240082   3.072860   2.218775   1.077892   3.264225
    21  H    3.069041   2.838511   2.152207   3.189717   1.014508
    22  H    5.204270   4.669537   3.294789   3.263182   2.161428
    23  H    7.545513   7.789946   6.673181   6.587883   5.746232
    24  H    7.852900   8.099386   7.016013   6.710595   6.398317
    25  H    9.004753   9.348542   8.276624   8.112457   7.444462
    26  H    9.941822   9.923784   8.636713   8.088262   7.928508
    27  H    9.705727   9.678449   8.366773   7.991001   7.421581
    28  H    6.369086   6.165861   4.845204   4.318374   4.263998
    29  H   10.436049   9.997218   8.532306   7.755864   7.817366
    30  H    9.636141   8.854945   7.364029   6.357857   6.892253
    31  O    7.883725   6.694525   5.339689   4.266371   5.235012
    32  H    8.450310   7.185922   5.916718   4.759790   5.987406
    33  H    8.075326   6.871664   5.535037   4.643428   5.270754
    34  C    6.993143   6.522986   6.234194   5.361472   7.271536
    35  H    7.900689   7.519699   7.170256   6.266852   8.121723
    36  H    6.133447   5.835585   5.583835   4.858917   6.576338
    37  H    7.127140   6.646403   6.579938   5.818232   7.742978
    38  C    7.119584   6.356251   5.824721   4.714890   6.808608
    39  H    6.439253   5.526446   5.059212   3.977089   6.139880
    40  H    8.121520   7.279055   6.760639   5.605387   7.754215
    41  C    7.285103   6.571098   5.724361   4.498868   6.430213
    42  H    8.103739   7.514164   6.678392   5.494749   7.318335
    43  H    6.415102   5.817831   4.922450   3.782107   5.548993
    44  C    7.878756   6.948470   5.915411   4.555371   6.483679
    45  O    7.434431   6.424980   5.225414   3.852166   5.611247
    46  N    9.135153   8.140220   7.148467   5.775757   7.738232
    47  H    9.697031   8.611860   7.552936   6.168378   8.055597
    48  H    9.640554   8.704559   7.817735   6.474153   8.496410
    49  Zn   6.630166   5.691110   4.259923   3.089204   4.192490
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350478   0.000000
     8  C    5.767864   6.134253   0.000000
     9  C    5.992105   6.215170   1.543217   0.000000
    10  C    5.000927   5.039760   2.543702   1.505269   0.000000
    11  C    3.776074   3.693628   3.068304   2.643768   1.385106
    12  N    5.568672   5.450205   3.875548   2.558627   1.404693
    13  C    4.928674   4.589712   4.781708   3.699202   2.262477
    14  N    3.740045   3.334452   4.445154   3.770170   2.285295
    15  H    4.457539   4.643067   7.687170   8.620555   8.090233
    16  H    5.425547   5.692012   9.283807  10.193905   9.616553
    17  H    4.239770   4.860185   7.957096   8.870048   8.368470
    18  H    4.370577   4.116080   9.051870   9.638575   8.744576
    19  H    4.099383   4.308019   9.232888   9.810090   8.948761
    20  H    3.238102   2.184737   7.745073   7.952097   6.800886
    21  H    2.118029   3.189395   6.736198   7.319116   6.631344
    22  H    1.078605   2.170945   5.242748   5.364195   4.431210
    23  H    5.059673   5.629846   1.097087   2.196487   2.829927
    24  H    5.693023   5.887627   1.096972   2.197062   2.832655
    25  H    6.753906   7.186264   1.094395   2.173233   3.478657
    26  H    6.900481   6.980720   2.171877   1.099630   2.136238
    27  H    6.397670   6.770706   2.171285   1.099720   2.136157
    28  H    3.277983   3.291864   2.940474   3.074429   2.218514
    29  H    6.524725   6.438387   4.332175   2.842314   2.154577
    30  H    5.537760   5.088535   5.834276   4.672417   3.296510
    31  O    4.135389   3.353618   7.659808   7.033195   5.549527
    32  H    4.969275   4.049253   8.444530   7.774579   6.273282
    33  H    4.203830   3.691900   7.956808   7.316116   5.875067
    34  C    7.161789   6.055876   9.108359   9.386275   8.490113
    35  H    7.921355   6.821290   9.226137   9.470482   8.654052
    36  H    6.557915   5.581196   8.391039   8.815587   8.012758
    37  H    7.779187   6.691139  10.088031  10.413724   9.506989
    38  C    6.509409   5.261279   8.909643   8.969345   7.885844
    39  H    5.947095   4.699798   9.072746   9.160128   8.012760
    40  H    7.402183   6.106162   9.778229   9.725306   8.596671
    41  C    5.864109   4.629392   7.621556   7.550399   6.453165
    42  H    6.708886   5.534979   7.671343   7.571081   6.587812
    43  H    5.018004   3.881227   6.742760   6.813048   5.777183
    44  C    5.707439   4.408098   7.811377   7.472120   6.188725
    45  O    4.701443   3.430974   7.260986   6.854504   5.467327
    46  N    6.931605   5.626739   8.868397   8.384048   7.088720
    47  H    7.164513   5.890111   9.225387   8.599126   7.238069
    48  H    7.762235   6.449003   9.459933   9.025942   7.807356
    49  Zn   3.033997   2.029694   6.046694   5.665646   4.241818
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208170   0.000000
    13  C    2.213939   1.363263   0.000000
    14  N    1.411249   2.214397   1.349012   0.000000
    15  H    6.883116   9.074265   8.646491   7.308687   0.000000
    16  H    8.385105  10.532373  10.015514   8.686166   1.770812
    17  H    7.222203   9.325078   8.921341   7.638927   1.780830
    18  H    7.388216   9.406995   8.632075   7.321700   2.553968
    19  H    7.651100   9.594611   8.853032   7.597007   3.098603
    20  H    5.420630   7.200309   6.247779   5.008725   4.160175
    21  H    5.519403   7.398498   6.932911   5.763093   3.506162
    22  H    3.389668   4.978996   4.482113   3.454775   5.280184
    23  H    3.047918   4.167319   4.906588   4.408937   7.057872
    24  H    3.034066   4.184052   4.918367   4.406684   7.161698
    25  H    4.148595   4.709190   5.740977   5.507508   8.396014
    26  H    3.322029   2.856731   4.072881   4.316249   9.352647
    27  H    3.337824   2.836296   4.062801   4.322318   9.275986
    28  H    1.077373   3.264254   3.237954   2.185233   5.890017
    29  H    3.190568   1.014933   2.118184   3.188476  10.064227
    30  H    3.263984   2.162096   1.078362   2.169376   9.396609
    31  O    4.633012   5.067694   3.747020   3.340975   7.931665
    32  H    5.383912   5.698330   4.340428   4.042492   8.491006
    33  H    5.034920   5.366295   4.119887   3.815105   8.233261
    34  C    7.379057   8.928122   8.205194   7.190244   6.316242
    35  H    7.663371   9.073406   8.440122   7.527005   7.146452
    36  H    6.879583   8.604067   7.975520   6.868315   5.372965
    37  H    8.352878   9.946994   9.177504   8.134039   6.517373
    38  C    6.745465   8.123737   7.235731   6.290737   6.595549
    39  H    6.773851   8.254363   7.279949   6.253493   6.052737
    40  H    7.516412   8.694198   7.749836   6.932944   7.641322
    41  C    5.400518   6.644988   5.815085   4.946158   6.709908
    42  H    5.700990   6.771641   6.082496   5.355606   7.433349
    43  H    4.646015   6.159235   5.423188   4.392530   5.795072
    44  C    5.182387   6.081318   5.046564   4.361420   7.462589
    45  O    4.395945   5.301747   4.143581   3.398837   7.135273
    46  N    6.226399   6.775785   5.714267   5.287330   8.741546
    47  H    6.448508   6.740192   5.598000   5.348612   9.383869
    48  H    6.981687   7.541617   6.562521   6.144490   9.184717
    49  Zn   3.053882   4.204317   3.063579   2.028169   6.448613
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762237   0.000000
    18  H    2.489060   3.105056   0.000000
    19  H    2.504669   2.541642   1.758423   0.000000
    20  H    4.993596   4.878743   2.799564   3.743069   0.000000
    21  H    4.024476   2.538168   3.866608   2.984015   4.220949
    22  H    6.264714   4.897611   5.412946   4.993381   4.250903
    23  H    8.564193   7.133479   8.450519   8.466470   7.345845
    24  H    8.838373   7.662341   8.563823   8.937184   7.254506
    25  H    9.980641   8.634526   9.938751  10.093422   8.769082
    26  H   10.985812   9.743587  10.374104  10.674693   8.577331
    27  H   10.770955   9.340313  10.284400  10.291306   8.656771
    28  H    7.440741   6.290018   6.612035   6.917865   4.909872
    29  H   11.524639  10.284873  10.417687  10.576469   8.191569
    30  H   10.688970   9.653564   9.133145   9.343783   6.621925
    31  O    8.807375   8.066976   6.839734   6.949772   4.379101
    32  H    9.322090   8.727186   7.199763   7.432447   4.663829
    33  H    8.993132   8.158832   7.122124   6.992249   4.899533
    34  C    7.416349   7.891051   5.793780   7.446327   4.523157
    35  H    8.339975   8.762239   6.833569   8.474125   5.479670
    36  H    6.580572   7.001024   5.190420   6.828321   4.166412
    37  H    7.400207   8.106474   5.787744   7.506116   4.911113
    38  C    7.663396   7.958212   5.682704   7.182416   3.794288
    39  H    6.956749   7.299600   4.809556   6.272409   2.962800
    40  H    8.626068   8.979016   6.554371   8.038555   4.637640
    41  C    8.006793   7.963147   6.129496   7.435415   3.815310
    42  H    8.817995   8.766863   7.080035   8.423627   4.867808
    43  H    7.196064   7.031921   5.493621   6.738629   3.274140
    44  C    8.666837   8.471556   6.593918   7.670223   3.930663
    45  O    8.301282   7.905888   6.238110   7.057507   3.446340
    46  N    9.882174   9.759157   7.716063   8.807057   5.084164
    47  H   10.468712  10.270474   8.239556   9.191308   5.540840
    48  H   10.329031  10.329870   8.190873   9.413600   5.702443
    49  Zn   7.619689   6.850735   5.846756   6.235284   3.282818
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556822   0.000000
    23  H    5.835133   4.473680   0.000000
    24  H    6.685513   5.363482   1.784195   0.000000
    25  H    7.549765   6.201969   1.768115   1.767259   0.000000
    26  H    8.295492   6.342514   3.093355   2.535004   2.490390
    27  H    7.637832   5.623038   2.534879   3.093251   2.488649
    28  H    4.808927   3.058031   2.740157   2.696051   4.023020
    29  H    8.321482   5.874953   4.727757   4.753272   4.997998
    30  H    7.593296   5.130275   5.962558   5.979049   6.766267
    31  O    6.071646   4.234132   7.396634   7.612875   8.733649
    32  H    6.861658   5.162860   8.247840   8.336475   9.520659
    33  H    6.002110   4.166481   7.599311   8.025727   9.007701
    34  C    8.130617   8.010238   9.193375   8.197196   9.962790
    35  H    8.976676   8.697132   9.435857   8.265753  10.024236
    36  H    7.375165   7.406255   8.423689   7.465046   9.215859
    37  H    8.570595   8.696518  10.118206   9.179296  10.938552
    38  C    7.756595   7.326048   8.966800   8.110644   9.856992
    39  H    7.087793   6.840722   8.999304   8.343696  10.059076
    40  H    8.721202   8.194488   9.886309   8.991508  10.728385
    41  C    7.393873   6.516025   7.767281   6.859511   8.579897
    42  H    8.254561   7.280036   7.964122   6.845913   8.560732
    43  H    6.478743   5.672214   6.821528   5.971144   7.703980
    44  C    7.485395   6.251522   7.929868   7.216265   8.830086
    45  O    6.606043   5.166600   7.261122   6.811842   8.325763
    46  N    8.746182   7.431208   9.065054   8.292444   9.865576
    47  H    9.058148   7.583538   9.405023   8.749484  10.236581
    48  H    9.502730   8.303808   9.719608   8.806071  10.418252
    49  Zn   5.109310   3.286701   5.837494   5.819096   7.140616
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761358   0.000000
    28  H    3.802818   3.836437   0.000000
    29  H    2.904335   2.866236   4.221947   0.000000
    30  H    4.954703   4.938997   4.250412   2.556562   0.000000
    31  O    7.608764   7.399189   5.030826   5.785421   3.447195
    32  H    8.264861   8.180604   5.795556   6.359522   3.882142
    33  H    7.971762   7.551909   5.445101   6.026766   3.790749
    34  C    9.534173  10.394837   6.895238   9.797572   8.579574
    35  H    9.492736  10.516955   7.237925   9.881926   8.812664
    36  H    9.021867   9.822098   6.269804   9.508550   8.472764
    37  H   10.595037  11.410367   7.830994  10.831185   9.520787
    38  C    9.158975   9.918515   6.426461   8.982778   7.469838
    39  H    9.472187  10.050225   6.411542   9.158056   7.496962
    40  H    9.850810  10.666636   7.305495   9.496354   7.853254
    41  C    7.689737   8.502286   5.208472   7.476896   6.089428
    42  H    7.555215   8.571772   5.566065   7.524197   6.367035
    43  H    7.042426   7.770312   4.302192   7.056143   5.868558
    44  C    7.644452   8.316425   5.249435   6.862052   5.089487
    45  O    7.170380   7.596731   4.541658   6.127328   4.172603
    46  N    8.448341   9.201944   6.428013   7.433462   5.539337
    47  H    8.676444   9.332531   6.781996   7.326086   5.236952
    48  H    9.007308   9.894568   7.132634   8.169759   6.415463
    49  Zn   6.233676   6.254324   3.219781   5.129203   3.342562
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977040   0.000000
    33  H    0.976519   1.614787   0.000000
    34  C    7.476062   7.400059   8.338885   0.000000
    35  H    8.077190   7.977185   8.982094   1.097662   0.000000
    36  H    7.455967   7.522360   8.271989   1.098484   1.776241
    37  H    8.140320   8.013697   8.969137   1.096084   1.775891
    38  C    6.147054   5.972761   7.033337   1.540776   2.186743
    39  H    5.703308   5.544542   6.517691   2.191203   3.100855
    40  H    6.507058   6.173265   7.412165   2.168105   2.500477
    41  C    5.326025   5.255288   6.259132   2.559672   2.832534
    42  H    6.114949   6.026822   7.068070   2.745023   2.569590
    43  H    5.183787   5.312672   6.056907   2.802106   3.203815
    44  C    4.150708   3.932212   5.118462   3.911902   4.220919
    45  O    2.908143   2.838712   3.869470   4.814325   5.269265
    46  N    4.717284   4.248287   5.674255   4.526755   4.661018
    47  H    4.362759   3.750796   5.274009   5.501683   5.668438
    48  H    5.727520   5.239577   6.682586   4.270660   4.227113
    49  Zn   2.068858   2.683553   2.783145   6.064319   6.620324
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.768421   0.000000
    38  C    2.200447   2.181853   0.000000
    39  H    2.584633   2.509954   1.099183   0.000000
    40  H    3.095303   2.524166   1.099606   1.766165   0.000000
    41  C    2.814029   3.514857   1.559406   2.186337   2.177819
    42  H    3.078726   3.765329   2.170004   3.077314   2.515757
    43  H    2.612316   3.789671   2.173830   2.507055   3.072923
    44  C    4.240810   4.725671   2.553693   2.794789   2.766575
    45  O    4.934115   5.603312   3.483907   3.388110   3.860760
    46  N    5.103209   5.227429   3.142099   3.505255   2.851214
    47  H    6.065578   6.156093   4.066105   4.277967   3.729204
    48  H    5.005926   4.910425   3.047656   3.633355   2.486575
    49  Zn   5.852546   6.860653   4.967749   4.672371   5.589884
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097825   0.000000
    43  H    1.095163   1.784215   0.000000
    44  C    1.514223   2.152129   2.133761   0.000000
    45  O    2.464611   3.224476   2.571488   1.291798   0.000000
    46  N    2.454950   2.696283   3.338826   1.344995   2.273370
    47  H    3.395213   3.669719   4.177773   2.058896   2.507042
    48  H    2.630590   2.576172   3.669826   2.063436   3.199169
    49  Zn   3.932701   4.691099   3.484651   3.190463   1.980589
                   46         47         48         49
    46  N    0.000000
    47  H    1.015015   0.000000
    48  H    1.014216   1.737444   0.000000
    49  Zn   4.228188   4.310942   5.159605   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.541576   -4.439524    0.986378
      2          6           0        3.654725   -3.452385   -0.204720
      3          6           0        2.372861   -2.723996   -0.502293
      4          6           0        2.063645   -1.375483   -0.578993
      5          7           0        1.163122   -3.382240   -0.771897
      6          6           0        0.182362   -2.463457   -0.996428
      7          7           0        0.696898   -1.219663   -0.886794
      8          6           0       -4.162337   -2.018074    2.770997
      9          6           0       -4.870182   -0.987162    1.866732
     10          6           0       -3.945475   -0.343796    0.868318
     11          6           0       -2.587337   -0.480601    0.633231
     12          7           0       -4.376778    0.599613   -0.078846
     13          6           0       -3.319307    1.001446   -0.839617
     14          7           0       -2.203982    0.360700   -0.433013
     15          1           0        3.233516   -3.926992    1.904982
     16          1           0        4.515215   -4.904770    1.172197
     17          1           0        2.831379   -5.252849    0.786168
     18          1           0        4.429371   -2.707358    0.006252
     19          1           0        3.982195   -3.998148   -1.100972
     20          1           0        2.724183   -0.533895   -0.447576
     21          1           0        1.040172   -4.389087   -0.791105
     22          1           0       -0.841481   -2.713461   -1.225848
     23          1           0       -3.734620   -2.840364    2.184058
     24          1           0       -3.364220   -1.553343    3.362927
     25          1           0       -4.882013   -2.452010    3.472042
     26          1           0       -5.327114   -0.206336    2.491799
     27          1           0       -5.695104   -1.478737    1.330782
     28          1           0       -1.881053   -1.103172    1.156969
     29          1           0       -5.331361    0.928721   -0.181549
     30          1           0       -3.386605    1.721752   -1.639300
     31          8           0       -0.357384    1.034996   -3.134405
     32          1           0        0.057743    1.870691   -3.424044
     33          1           0       -0.606696    0.476565   -3.895711
     34          6           0        3.868643    2.276955    2.906269
     35          1           0        3.532813    2.992021    3.668346
     36          1           0        3.542916    1.274495    3.215535
     37          1           0        4.964700    2.277189    2.898603
     38          6           0        3.318238    2.656658    1.518152
     39          1           0        3.718013    1.992549    0.738830
     40          1           0        3.642770    3.676553    1.265907
     41          6           0        1.759849    2.606129    1.493274
     42          1           0        1.381963    3.261840    2.288550
     43          1           0        1.438747    1.579250    1.697711
     44          6           0        1.190821    3.034491    0.157017
     45          8           0        0.642207    2.203775   -0.666193
     46          7           0        1.276879    4.332766   -0.183699
     47          1           0        0.908194    4.663819   -1.069550
     48          1           0        1.719288    5.010712    0.427281
     49         30           0       -0.306432    0.527959   -1.129288
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2010553      0.1608299      0.1205040
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1918.6999754294 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12363 LenP2D=   47382.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.92D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000643    0.000324    0.001778 Ang=  -0.22 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09080347     A.U. after   10 cycles
            NFock= 10  Conv=0.34D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12363 LenP2D=   47382.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000790467    0.000254065   -0.000081395
      3        6          -0.000128502   -0.000173255    0.000002495
      4        6          -0.000169265    0.000068841   -0.000422746
      5        7          -0.000010982    0.000078588   -0.000003751
      6        6           0.000066958   -0.000027446    0.000024795
      7        7          -0.000064927   -0.000080319    0.000187405
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000055952    0.000176042   -0.000007807
     10        6           0.000139851   -0.000184442    0.000014500
     11        6          -0.000079885    0.000006996    0.000046772
     12        7          -0.000086018    0.000117948   -0.000084450
     13        6           0.000020613   -0.000087911    0.000073613
     14        7           0.000026684   -0.000039975   -0.000354789
     15        1           0.000280243    0.000174627   -0.000102808
     16        1           0.000008393    0.000038813   -0.000053211
     17        1           0.000231501   -0.000144715    0.000066891
     18        1          -0.000145177    0.000112027   -0.000120684
     19        1          -0.000274175   -0.000220869    0.000043264
     20        1           0.000061819    0.000009939    0.000134619
     21        1          -0.000000219   -0.000013451    0.000010460
     22        1           0.000007894   -0.000008874    0.000058361
     23        1           0.000027721    0.000013134    0.000001507
     24        1          -0.000009444    0.000001563   -0.000016921
     25        1          -0.000011346    0.000029108   -0.000014430
     26        1          -0.000003340    0.000030736    0.000041095
     27        1           0.000079537   -0.000090628   -0.000015520
     28        1           0.000004725   -0.000001440   -0.000002134
     29        1           0.000002084   -0.000004082    0.000009945
     30        1          -0.000003450    0.000015116   -0.000001508
     31        8          -0.000384527   -0.000060943   -0.000019447
     32        1           0.000072534    0.000003535   -0.000054238
     33        1           0.000171954    0.000014784    0.000031320
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000859324    0.000289865    0.000344157
     36        1           0.000316784   -0.000148447   -0.000473250
     37        1           0.000648651   -0.000787180    0.000056604
     38        6           0.000125534   -0.003231291   -0.001424381
     39        1          -0.000672518   -0.000158693    0.001008579
     40        1          -0.002203519    0.000513021    0.000301745
     41        6          -0.002260209    0.001911331   -0.000460216
     42        1           0.001390836    0.001400783   -0.000315222
     43        1           0.002486793   -0.000917429    0.000545286
     44        6           0.002561155   -0.000116701    0.000514687
     45        8          -0.000027297    0.000134172    0.000076446
     46        7          -0.000517002    0.000099511   -0.000098609
     47        1          -0.000400478   -0.000060058   -0.000134865
     48        1           0.000347632   -0.000005261    0.000073574
     49       30           0.000045879    0.000181041    0.000406769
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003231291 RMS     0.000591123

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003861623 RMS     0.000411320
 Search for a local minimum.
 Step number  60 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   31   32   33   34   35
                                                     36   37   38   39   41
                                                     42   40   43   44   54
                                                     55   56   57   58   59
                                                     60
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00000   0.00064   0.00113   0.00183   0.00222
     Eigenvalues ---    0.00236   0.00242   0.00325   0.00432   0.00651
     Eigenvalues ---    0.00835   0.00928   0.01265   0.01387   0.01535
     Eigenvalues ---    0.01902   0.01932   0.01983   0.02049   0.02104
     Eigenvalues ---    0.02266   0.02302   0.02433   0.02473   0.03150
     Eigenvalues ---    0.03406   0.03557   0.03739   0.03889   0.03954
     Eigenvalues ---    0.04002   0.04219   0.04441   0.04473   0.04634
     Eigenvalues ---    0.04861   0.04952   0.05255   0.05335   0.05353
     Eigenvalues ---    0.05379   0.05483   0.05526   0.05566   0.05589
     Eigenvalues ---    0.05685   0.06433   0.07844   0.08675   0.09545
     Eigenvalues ---    0.09579   0.10349   0.11183   0.12018   0.12103
     Eigenvalues ---    0.12669   0.13014   0.13117   0.13412   0.14362
     Eigenvalues ---    0.15032   0.15374   0.15592   0.15816   0.15913
     Eigenvalues ---    0.15965   0.15988   0.15999   0.16002   0.16014
     Eigenvalues ---    0.16018   0.16027   0.16063   0.16069   0.16084
     Eigenvalues ---    0.16120   0.16178   0.16263   0.16436   0.16551
     Eigenvalues ---    0.20094   0.20653   0.21675   0.22332   0.23268
     Eigenvalues ---    0.23316   0.23693   0.23990   0.24557   0.24991
     Eigenvalues ---    0.25342   0.25788   0.26635   0.27678   0.28322
     Eigenvalues ---    0.29640   0.31428   0.31891   0.32321   0.32711
     Eigenvalues ---    0.33597   0.33707   0.33822   0.33912   0.33968
     Eigenvalues ---    0.33978   0.34025   0.34086   0.34156   0.34177
     Eigenvalues ---    0.34183   0.34219   0.34295   0.34447   0.35279
     Eigenvalues ---    0.36013   0.36270   0.36401   0.36482   0.37859
     Eigenvalues ---    0.39827   0.40362   0.42682   0.43171   0.44946
     Eigenvalues ---    0.45032   0.45136   0.45269   0.45341   0.47537
     Eigenvalues ---    0.50792   0.51290   0.51475   0.52162   0.53393
     Eigenvalues ---    0.54271   0.56535   0.703151000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   4.71D-06 Eigenvector:
                         D109      D107      D110      D108      D111
   1                    0.42095   0.41202   0.39811   0.38918   0.38551
                         D112      D105       D99      D104      D102
   1                    0.36268   0.07284   0.06473   0.06396   0.06111
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    60   59
 RFO step:  Lambda=-1.23608148D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.02176   -0.02176
 Iteration  1 RMS(Cart)=  0.12116195 RMS(Int)=  0.07320948
 Iteration  2 RMS(Cart)=  0.09105100 RMS(Int)=  0.04274493
 Iteration  3 RMS(Cart)=  0.08951155 RMS(Int)=  0.01319068
 Iteration  4 RMS(Cart)=  0.03519575 RMS(Int)=  0.00167908
 Iteration  5 RMS(Cart)=  0.00110009 RMS(Int)=  0.00150881
 New curvilinear step failed, DQL= 1.52D-04 SP=-2.78D-02.
 ITry= 1 IFail=1 DXMaxC= 1.74D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11613900 RMS(Int)=  0.06310253
 Iteration  2 RMS(Cart)=  0.09066987 RMS(Int)=  0.03282977
 Iteration  3 RMS(Cart)=  0.08933789 RMS(Int)=  0.00574722
 Iteration  4 RMS(Cart)=  0.00886333 RMS(Int)=  0.00124675
 Iteration  5 RMS(Cart)=  0.00007443 RMS(Int)=  0.00124654
 New curvilinear step failed, DQL= 2.26D-04 SP=-7.16D-04.
 ITry= 2 IFail=1 DXMaxC= 1.57D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11135177 RMS(Int)=  0.05301828
 Iteration  2 RMS(Cart)=  0.09036152 RMS(Int)=  0.02303379
 Iteration  3 RMS(Cart)=  0.06603535 RMS(Int)=  0.00283986
 Iteration  4 RMS(Cart)=  0.00363449 RMS(Int)=  0.00100488
 New curvilinear step failed, DQL= 1.56D-04 SP=-5.29D-02.
 ITry= 3 IFail=1 DXMaxC= 1.40D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10683795 RMS(Int)=  0.04296569
 Iteration  2 RMS(Cart)=  0.09012027 RMS(Int)=  0.01360389
 Iteration  3 RMS(Cart)=  0.03682341 RMS(Int)=  0.00108232
 Iteration  4 RMS(Cart)=  0.00114908 RMS(Int)=  0.00078541
 New curvilinear step failed, DQL= 1.09D-04 SP=-2.12D-02.
 ITry= 4 IFail=1 DXMaxC= 1.22D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10264046 RMS(Int)=  0.03296624
 Iteration  2 RMS(Cart)=  0.08953186 RMS(Int)=  0.00634853
 Iteration  3 RMS(Cart)=  0.01036983 RMS(Int)=  0.00059035
 Iteration  4 RMS(Cart)=  0.00013238 RMS(Int)=  0.00058925
 New curvilinear step failed, DQL= 1.18D-04 SP=-1.28D-03.
 ITry= 5 IFail=1 DXMaxC= 1.05D+00 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09880721 RMS(Int)=  0.02308250
 Iteration  2 RMS(Cart)=  0.06635311 RMS(Int)=  0.00307215
 Iteration  3 RMS(Cart)=  0.00397441 RMS(Int)=  0.00041798
 Iteration  4 RMS(Cart)=  0.00000111 RMS(Int)=  0.00041798
 New curvilinear step failed, DQL= 1.22D-04 SP=-5.76D-06.
 ITry= 6 IFail=1 DXMaxC= 8.71D-01 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09538979 RMS(Int)=  0.01356841
 Iteration  2 RMS(Cart)=  0.03657946 RMS(Int)=  0.00092672
 Iteration  3 RMS(Cart)=  0.00123353 RMS(Int)=  0.00027340
 New curvilinear step failed, DQL= 4.22D-05 SP=-2.00D-02.
 ITry= 7 IFail=1 DXMaxC= 6.93D-01 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09167876 RMS(Int)=  0.00626999
 Iteration  2 RMS(Cart)=  0.00948603 RMS(Int)=  0.00016436
 Iteration  3 RMS(Cart)=  0.00013154 RMS(Int)=  0.00015722
 New curvilinear step failed, DQL= 5.51D-05 SP=-9.68D-04.
 ITry= 8 IFail=1 DXMaxC= 5.17D-01 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06472351 RMS(Int)=  0.00284394
 Iteration  2 RMS(Cart)=  0.00357884 RMS(Int)=  0.00007165
 Iteration  3 RMS(Cart)=  0.00001376 RMS(Int)=  0.00007151
 Iteration  4 RMS(Cart)=  0.00000657 RMS(Int)=  0.00007154
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00007154
 ITry= 9 IFail=0 DXMaxC= 3.42D-01 DCOld= 1.00D+10 DXMaxT= 4.46D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604   0.00074   0.00000   0.00000   0.00000  -7.67604
    Y1        6.25045   0.00010   0.00000   0.00000   0.00000   6.25045
    Z1        3.45367  -0.00021   0.00000   0.00000   0.00000   3.45367
    X8        7.77081   0.00006   0.00000   0.00000   0.00000   7.77081
    Y8        4.32199   0.00006   0.00000   0.00000   0.00000   4.32199
    Z8        4.84352  -0.00002   0.00000   0.00000   0.00000   4.84352
   X34       -5.43886   0.00075   0.00000   0.00000   0.00000  -5.43886
   Y34       -6.71218  -0.00104   0.00000   0.00000   0.00000  -6.71218
   Z34        4.72041   0.00005   0.00000   0.00000   0.00000   4.72041
    R1        2.93119   0.00008  -0.00001   0.00012   0.00002   2.93120
    R2        2.07132  -0.00004   0.00001   0.00011   0.00001   2.07133
    R3        2.06919  -0.00002   0.00000  -0.00009   0.00001   2.06920
    R4        2.07523  -0.00002   0.00001   0.00022   0.00004   2.07526
    R5        2.84231  -0.00012   0.00000  -0.00220  -0.00047   2.84184
    R6        2.06979  -0.00003   0.00001   0.00077   0.00016   2.06995
    R7        2.07729  -0.00002   0.00000   0.00005   0.00001   2.07730
    R8        2.61847  -0.00002   0.00000  -0.00184  -0.00035   2.61812
    R9        2.65198   0.00002   0.00000   0.00031   0.00004   2.65202
   R10        2.66379  -0.00001   0.00000   0.00140   0.00028   2.66406
   R11        2.03692  -0.00003   0.00000  -0.00037  -0.00007   2.03685
   R12        2.57479   0.00000   0.00000   0.00042   0.00005   2.57484
   R13        1.91714  -0.00001   0.00000  -0.00019  -0.00004   1.91710
   R14        2.55203   0.00000   0.00001  -0.00264  -0.00053   2.55151
   R15        2.03827  -0.00001   0.00000  -0.00010  -0.00002   2.03825
   R16        3.83557   0.00002  -0.00002  -0.00045  -0.00014   3.83543
   R17        2.91626   0.00002  -0.00001   0.00054   0.00012   2.91637
   R18        2.07319  -0.00001   0.00000  -0.00049  -0.00013   2.07307
   R19        2.07298   0.00000   0.00000  -0.00016   0.00004   2.07302
   R20        2.06811   0.00000   0.00000  -0.00017  -0.00009   2.06802
   R21        2.84455   0.00003  -0.00001   0.00082   0.00021   2.84475
   R22        2.07800  -0.00001   0.00000  -0.00023  -0.00004   2.07796
   R23        2.07817  -0.00001   0.00000  -0.00035  -0.00007   2.07810
   R24        2.61747   0.00002  -0.00001   0.00136   0.00033   2.61780
   R25        2.65449  -0.00001   0.00001  -0.00096  -0.00020   2.65429
   R26        2.66687  -0.00001   0.00000  -0.00048  -0.00004   2.66684
   R27        2.03594  -0.00001   0.00000  -0.00048  -0.00010   2.03584
   R28        2.57619   0.00001   0.00000   0.00049   0.00007   2.57627
   R29        1.91794   0.00000   0.00000  -0.00011  -0.00002   1.91792
   R30        2.54926  -0.00001   0.00000  -0.00095  -0.00019   2.54907
   R31        2.03781  -0.00001   0.00000  -0.00043  -0.00009   2.03772
   R32        3.83268  -0.00010  -0.00005  -0.00006  -0.00001   3.83268
   R33        1.84634   0.00000   0.00000  -0.00013  -0.00003   1.84631
   R34        1.84535   0.00000   0.00000  -0.00057  -0.00011   1.84524
   R35        3.90958   0.00005   0.00000  -0.00764  -0.00153   3.90804
   R36        2.07428  -0.00044   0.00004   0.00586   0.00122   2.07550
   R37        2.07583  -0.00029  -0.00003   0.00336   0.00072   2.07655
   R38        2.07130  -0.00047   0.00001   0.00006  -0.00008   2.07122
   R39        2.91164   0.00008   0.00026   0.00475   0.00125   2.91289
   R40        2.07715  -0.00029   0.00007   0.00449   0.00097   2.07812
   R41        2.07795  -0.00029   0.00002   0.00481   0.00098   2.07893
   R42        2.94685   0.00386  -0.00109  -0.00447  -0.00188   2.94497
   R43        2.07459  -0.00032   0.00009   0.01091   0.00227   2.07686
   R44        2.06956  -0.00036   0.00007   0.00286   0.00065   2.07020
   R45        2.86147   0.00013   0.00018   0.01317   0.00284   2.86430
   R46        2.44114   0.00003  -0.00003   0.00178   0.00041   2.44155
   R47        2.54167  -0.00002  -0.00002  -0.00459  -0.00093   2.54074
   R48        3.74277  -0.00002  -0.00004   0.00002   0.00006   3.74283
   R49        1.91810   0.00000   0.00000   0.00019   0.00004   1.91814
   R50        1.91659  -0.00004   0.00001  -0.00136  -0.00026   1.91633
    A1        1.94601   0.00001  -0.00001  -0.00047  -0.00009   1.94592
    A2        1.91331   0.00005   0.00003   0.00081   0.00018   1.91348
    A3        1.95899  -0.00006   0.00001   0.00016   0.00005   1.95904
    A4        1.88217   0.00011   0.00003   0.00301   0.00062   1.88279
    A5        1.89373  -0.00017  -0.00006  -0.00438  -0.00092   1.89281
    A6        1.86639   0.00007   0.00000   0.00103   0.00020   1.86658
    A7        1.98007   0.00010   0.00001  -0.00121  -0.00031   1.97976
    A8        1.91407  -0.00003  -0.00002  -0.00219  -0.00043   1.91364
    A9        1.90906   0.00000  -0.00001   0.00484   0.00098   1.91004
   A10        1.88753  -0.00001   0.00001  -0.00187  -0.00034   1.88719
   A11        1.91030   0.00008   0.00005   0.00440   0.00095   1.91125
   A12        1.85883  -0.00015  -0.00004  -0.00428  -0.00091   1.85792
   A13        2.30829   0.00005  -0.00002  -0.00142  -0.00027   2.30803
   A14        2.14781  -0.00007   0.00002   0.00188   0.00035   2.14816
   A15        1.82707   0.00003   0.00000  -0.00047  -0.00008   1.82699
   A16        1.91350  -0.00002   0.00000   0.00027   0.00003   1.91353
   A17        2.23490   0.00001  -0.00001  -0.00022  -0.00004   2.23486
   A18        2.13469   0.00001   0.00001  -0.00004   0.00001   2.13471
   A19        1.91332  -0.00002   0.00000   0.00016   0.00003   1.91335
   A20        2.18171   0.00001  -0.00002   0.00125   0.00023   2.18194
   A21        2.18815   0.00002   0.00001  -0.00142  -0.00027   2.18788
   A22        1.91073   0.00000   0.00000  -0.00002   0.00000   1.91074
   A23        2.16762  -0.00001   0.00002   0.00007   0.00003   2.16765
   A24        2.20483   0.00000  -0.00002  -0.00005  -0.00003   2.20480
   A25        1.86015   0.00001   0.00000   0.00006   0.00002   1.86017
   A26        2.21500   0.00011   0.00003  -0.03003  -0.00590   2.20910
   A27        2.20802  -0.00012  -0.00003   0.02999   0.00588   2.21391
   A28        1.94554  -0.00002   0.00000  -0.00037  -0.00006   1.94548
   A29        1.94647   0.00000   0.00001  -0.00053  -0.00014   1.94632
   A30        1.91623   0.00002   0.00000  -0.00070  -0.00012   1.91611
   A31        1.89924   0.00001   0.00000   0.00095   0.00016   1.89939
   A32        1.87747  -0.00002  -0.00001   0.00058   0.00016   1.87764
   A33        1.87630   0.00001   0.00000   0.00014   0.00002   1.87631
   A34        1.97404  -0.00013   0.00000  -0.00050   0.00004   1.97407
   A35        1.90908   0.00001   0.00001   0.00013   0.00004   1.90913
   A36        1.90819   0.00008   0.00000   0.00007  -0.00007   1.90811
   A37        1.90583   0.00006   0.00000   0.00091   0.00014   1.90597
   A38        1.90563   0.00002   0.00000  -0.00024  -0.00009   1.90554
   A39        1.85744  -0.00005  -0.00001  -0.00036  -0.00007   1.85737
   A40        2.30867  -0.00015   0.00001  -0.00113  -0.00010   2.30857
   A41        2.14799   0.00017  -0.00001   0.00150   0.00019   2.14817
   A42        1.82653  -0.00002   0.00000  -0.00038  -0.00009   1.82645
   A43        1.91315   0.00001   0.00000   0.00025   0.00004   1.91319
   A44        2.23618  -0.00001   0.00001   0.00002   0.00002   2.23620
   A45        2.13375   0.00000  -0.00001  -0.00034  -0.00007   2.13368
   A46        1.91355   0.00001   0.00000  -0.00015  -0.00001   1.91353
   A47        2.18316  -0.00001   0.00000   0.00030   0.00005   2.18321
   A48        2.18648   0.00000   0.00000  -0.00014  -0.00004   2.18644
   A49        1.91040  -0.00001   0.00000   0.00067   0.00016   1.91056
   A50        2.16798   0.00001   0.00000   0.00030   0.00004   2.16802
   A51        2.20481   0.00000   0.00001  -0.00097  -0.00020   2.20460
   A52        1.86115   0.00000   0.00000  -0.00040  -0.00010   1.86105
   A53        2.16843  -0.00013   0.00002  -0.00539  -0.00092   2.16750
   A54        2.25348   0.00012  -0.00002   0.00606   0.00107   2.25456
   A55        1.94603   0.00000   0.00000   0.00050   0.00010   1.94613
   A56        2.07885   0.00011   0.00003  -0.00084  -0.00013   2.07871
   A57        2.24174  -0.00009  -0.00003   0.00017   0.00001   2.24175
   A58        1.88421  -0.00014   0.00038   0.00234   0.00080   1.88501
   A59        1.88668  -0.00078   0.00030  -0.00972  -0.00158   1.88510
   A60        1.93441   0.00117  -0.00062   0.01518   0.00240   1.93681
   A61        1.87411   0.00057   0.00019   0.00578   0.00136   1.87547
   A62        1.95262  -0.00077  -0.00001  -0.01130  -0.00232   1.95030
   A63        1.92929  -0.00007  -0.00018  -0.00253  -0.00065   1.92864
   A64        1.93900  -0.00099  -0.00069  -0.02701  -0.00615   1.93285
   A65        1.90690  -0.00051   0.00027  -0.01856  -0.00355   1.90334
   A66        1.94269  -0.00013   0.00010   0.00341   0.00102   1.94371
   A67        1.86544  -0.00031   0.00001   0.00107   0.00022   1.86567
   A68        1.90983   0.00047   0.00040   0.00638   0.00161   1.91144
   A69        1.89794   0.00152  -0.00008   0.03593   0.00704   1.90498
   A70        1.88923   0.00085   0.00026   0.01384   0.00312   1.89235
   A71        1.89696   0.00142   0.00031   0.03001   0.00638   1.90334
   A72        1.96108   0.00075   0.00022   0.06920   0.01379   1.97488
   A73        1.90063  -0.00114  -0.00024  -0.04502  -0.00934   1.89130
   A74        1.91873  -0.00099  -0.00032  -0.05016  -0.01034   1.90838
   A75        1.89632  -0.00092  -0.00023  -0.02028  -0.00432   1.89200
   A76        2.14128  -0.00017  -0.00003  -0.01039  -0.00173   2.13955
   A77        2.06300  -0.00006   0.00000   0.01283   0.00237   2.06537
   A78        2.07885   0.00023   0.00003  -0.00211  -0.00059   2.07825
   A79        2.10909   0.00008   0.00002  -0.00148  -0.00028   2.10881
   A80        2.11827  -0.00001   0.00003  -0.00256  -0.00048   2.11778
   A81        2.05577  -0.00007  -0.00005   0.00394   0.00074   2.05651
   A82        1.92887   0.00013  -0.00001   0.00045  -0.00009   1.92878
   A83        1.91664  -0.00015   0.00001   0.02758   0.00565   1.92229
   A84        2.05311   0.00009   0.00000  -0.03502  -0.00697   2.04614
   A85        1.90699  -0.00005  -0.00002  -0.01606  -0.00328   1.90371
   A86        2.02376  -0.00006   0.00006   0.02162   0.00458   2.02834
   A87        1.60184  -0.00003  -0.00005   0.00459   0.00074   1.60259
   A88        2.79384   0.00004   0.00009   0.01579   0.00367   2.79751
   A89        3.50734  -0.00010  -0.00009   0.08592   0.01669   3.52403
    D1       -1.02101   0.00019   0.00006   0.00898   0.00184  -1.01917
    D2        1.09147   0.00022   0.00007   0.00419   0.00088   1.09235
    D3        3.12403   0.00002   0.00000   0.00056   0.00010   3.12414
    D4       -3.10392   0.00002   0.00001   0.00500   0.00101  -3.10291
    D5       -0.99144   0.00005   0.00002   0.00021   0.00005  -0.99139
    D6        1.04112  -0.00015  -0.00005  -0.00342  -0.00073   1.04039
    D7        1.10788  -0.00007  -0.00002   0.00308   0.00062   1.10849
    D8       -3.06283  -0.00004  -0.00001  -0.00172  -0.00034  -3.06317
    D9       -1.03027  -0.00024  -0.00008  -0.00534  -0.00112  -1.03139
   D10        2.16116  -0.00004  -0.00002  -0.04202  -0.00843   2.15274
   D11       -0.97581  -0.00002  -0.00001  -0.03850  -0.00770  -0.98351
   D12        0.03383  -0.00006  -0.00001  -0.03711  -0.00743   0.02639
   D13       -3.10314  -0.00004   0.00000  -0.03359  -0.00671  -3.10985
   D14       -1.98456   0.00009   0.00001  -0.03336  -0.00667  -1.99123
   D15        1.16166   0.00010   0.00002  -0.02984  -0.00595   1.15571
   D16       -3.13655   0.00002   0.00002   0.00715   0.00148  -3.13507
   D17        0.01931  -0.00004  -0.00001   0.00671   0.00134   0.02065
   D18        0.00104   0.00001   0.00001   0.00410   0.00085   0.00189
   D19       -3.12629  -0.00005  -0.00001   0.00366   0.00071  -3.12558
   D20        3.13691  -0.00002  -0.00001  -0.00606  -0.00125   3.13566
   D21        0.00041   0.00000   0.00000  -0.00338  -0.00069  -0.00028
   D22       -0.00114  -0.00001  -0.00001  -0.00336  -0.00069  -0.00184
   D23       -3.13764   0.00001   0.00000  -0.00068  -0.00014  -3.13778
   D24       -0.00057  -0.00001  -0.00001  -0.00341  -0.00072  -0.00129
   D25       -3.13693   0.00006  -0.00001  -0.00686  -0.00141  -3.13834
   D26        3.12773   0.00005   0.00001  -0.00300  -0.00058   3.12714
   D27       -0.00863   0.00011   0.00002  -0.00645  -0.00128  -0.00991
   D28        0.00083   0.00000   0.00000   0.00135   0.00027   0.00110
   D29       -3.14158   0.00001   0.00001   0.00251   0.00053  -3.14105
   D30        3.13731  -0.00001  -0.00001  -0.00132  -0.00029   3.13702
   D31       -0.00510   0.00000   0.00000  -0.00016  -0.00003  -0.00513
   D32       -0.00016   0.00000   0.00001   0.00122   0.00026   0.00010
   D33        3.13622  -0.00006   0.00000   0.00442   0.00092   3.13714
   D34       -3.14092  -0.00001   0.00000   0.00003   0.00000  -3.14092
   D35       -0.00453  -0.00007  -0.00001   0.00323   0.00066  -0.00388
   D36       -2.52876  -0.00024  -0.00006  -0.01093  -0.00231  -2.53106
   D37        1.64933  -0.00016  -0.00003  -0.00911  -0.00184   1.64750
   D38       -0.14932  -0.00007   0.00002  -0.01467  -0.00280  -0.15212
   D39        0.61908  -0.00016  -0.00005  -0.01491  -0.00312   0.61596
   D40       -1.48602  -0.00008  -0.00003  -0.01308  -0.00265  -1.48866
   D41        2.99851   0.00000   0.00002  -0.01865  -0.00361   2.99490
   D42       -1.06110  -0.00001   0.00000   0.00004   0.00008  -1.06102
   D43        3.09382  -0.00001  -0.00001  -0.00087  -0.00016   3.09366
   D44        1.06626  -0.00001   0.00000  -0.00055  -0.00006   1.06620
   D45        1.06564  -0.00001   0.00000   0.00063   0.00014   1.06577
   D46       -1.06263  -0.00001  -0.00001  -0.00029  -0.00010  -1.06273
   D47       -3.09019  -0.00001   0.00000   0.00003   0.00000  -3.09019
   D48       -3.13977   0.00001   0.00001   0.00001  -0.00001  -3.13977
   D49        1.01515   0.00001   0.00000  -0.00091  -0.00025   1.01491
   D50       -1.01240   0.00002   0.00001  -0.00059  -0.00015  -1.01255
   D51       -0.02993  -0.00001  -0.00001  -0.02423  -0.00492  -0.03485
   D52        3.11309  -0.00006  -0.00003  -0.01656  -0.00343   3.10966
   D53        2.10016  -0.00003   0.00000  -0.02375  -0.00474   2.09542
   D54       -1.04001  -0.00008  -0.00001  -0.01608  -0.00325  -1.04326
   D55       -2.15873  -0.00004  -0.00002  -0.02381  -0.00479  -2.16352
   D56        0.98429  -0.00009  -0.00003  -0.01614  -0.00330   0.98099
   D57       -3.14076  -0.00005  -0.00004   0.00781   0.00145  -3.13932
   D58       -0.01401  -0.00002  -0.00001   0.00268   0.00052  -0.01349
   D59       -0.00040  -0.00001  -0.00003   0.00117   0.00015  -0.00025
   D60        3.12635   0.00002   0.00001  -0.00396  -0.00077   3.12557
   D61        3.14078   0.00004   0.00003  -0.00548  -0.00100   3.13978
   D62       -0.00378   0.00003   0.00001  -0.00466  -0.00090  -0.00468
   D63        0.00028   0.00000   0.00002   0.00039   0.00014   0.00042
   D64        3.13890  -0.00001   0.00000   0.00120   0.00024   3.13915
   D65        0.00039   0.00002   0.00002  -0.00230  -0.00040   0.00000
   D66        3.12632   0.00003   0.00003   0.01464   0.00305   3.12938
   D67       -3.12739  -0.00001  -0.00001   0.00247   0.00046  -3.12693
   D68       -0.00146   0.00000   0.00000   0.01941   0.00391   0.00245
   D69       -0.00004   0.00002  -0.00001  -0.00187  -0.00040  -0.00044
   D70        3.14081  -0.00001  -0.00002   0.00125   0.00019   3.14100
   D71       -3.13866   0.00002   0.00001  -0.00269  -0.00050  -3.13916
   D72        0.00219  -0.00001   0.00000   0.00043   0.00009   0.00228
   D73       -0.00021  -0.00002  -0.00001   0.00252   0.00048   0.00027
   D74       -3.12512  -0.00003  -0.00002  -0.01539  -0.00317  -3.12829
   D75       -3.14104   0.00000   0.00000  -0.00068  -0.00012  -3.14116
   D76        0.01724   0.00000  -0.00001  -0.01859  -0.00378   0.01346
   D77        0.53391   0.00007  -0.00001  -0.02490  -0.00507   0.52885
   D78        2.64476  -0.00006  -0.00002  -0.00076  -0.00023   2.64453
   D79       -1.85948  -0.00016  -0.00006   0.00553   0.00089  -1.85859
   D80       -2.62702   0.00008   0.00000  -0.00407  -0.00083  -2.62784
   D81       -0.51618  -0.00006   0.00000   0.02007   0.00401  -0.51216
   D82        1.26278  -0.00015  -0.00005   0.02636   0.00513   1.26791
   D83       -2.07478  -0.00004  -0.00001   0.01490   0.00291  -2.07187
   D84        2.09013  -0.00008   0.00001   0.00719   0.00155   2.09168
   D85        0.02476   0.00001  -0.00003  -0.01452  -0.00298   0.02178
   D86        0.85454   0.00008   0.00001   0.01391   0.00274   0.85728
   D87       -1.26373   0.00004   0.00004   0.00620   0.00138  -1.26235
   D88        2.95408   0.00013   0.00000  -0.01551  -0.00315   2.95093
   D89        3.06026  -0.00041  -0.00016   0.06677   0.01323   3.07349
   D90        1.00640   0.00088   0.00007   0.09307   0.01877   1.02517
   D91       -1.08987  -0.00060  -0.00006   0.05833   0.01169  -1.07818
   D92       -1.11895  -0.00030  -0.00012   0.07257   0.01432  -1.10463
   D93        3.11038   0.00099   0.00011   0.09887   0.01986   3.13024
   D94        1.01411  -0.00049  -0.00002   0.06413   0.01278   1.02689
   D95        0.96871  -0.00014  -0.00001   0.07072   0.01408   0.98279
   D96       -1.08515   0.00115   0.00023   0.09702   0.01961  -1.06553
   D97        3.10177  -0.00033   0.00009   0.06228   0.01253   3.11430
   D98        0.97538   0.00057   0.00035   0.15525   0.03137   1.00675
   D99       -1.08643   0.00067   0.00032   0.18454   0.03722  -1.04922
   D100       3.09749   0.00040   0.00026   0.14600   0.02940   3.12689
   D101       3.12521  -0.00045  -0.00018   0.12773   0.02538  -3.13260
   D102       1.06340  -0.00035  -0.00020   0.15702   0.03123   1.09462
   D103      -1.03587  -0.00062  -0.00026   0.11848   0.02341  -1.01246
   D104      -1.12618   0.00029   0.00000   0.15274   0.03054  -1.09564
   D105       3.09519   0.00039  -0.00002   0.18204   0.03639   3.13158
   D106       0.99593   0.00012  -0.00008   0.14349   0.02857   1.02450
   D107       1.89773   0.00008  -0.00002   0.70857   0.14175   2.03948
   D108      -1.23187   0.00039   0.00008   0.67620   0.13537  -1.09650
   D109      -2.28027   0.00098   0.00024   0.73741   0.14765  -2.13262
   D110       0.87332   0.00129   0.00034   0.70503   0.14127   1.01458
   D111      -0.20191  -0.00155  -0.00039   0.64098   0.12788  -0.07403
   D112       2.95168  -0.00124  -0.00030   0.60860   0.12150   3.07317
   D113      -0.71772  -0.00001   0.00004  -0.01207  -0.00228  -0.71999
   D114       1.47126   0.00026   0.00011  -0.03169  -0.00601   1.46525
   D115      -2.77806   0.00014   0.00006  -0.02238  -0.00430  -2.78235
   D116       2.55939  -0.00032  -0.00007  -0.02842  -0.00579   2.55360
   D117      -1.53482  -0.00006   0.00000  -0.04805  -0.00953  -1.54435
   D118       0.49905  -0.00017  -0.00005  -0.03873  -0.00781   0.49124
   D119      -3.14097  -0.00050  -0.00012   0.04340   0.00856  -3.13241
   D120       0.01264  -0.00044  -0.00010   0.05323   0.01055   0.02320
   D121       0.01217  -0.00019  -0.00003   0.01228   0.00242   0.01459
   D122      -3.11740  -0.00014  -0.00001   0.02211   0.00441  -3.11299
         Item               Value     Threshold  Converged?
 Maximum Force            0.003862     0.000450     NO 
 RMS     Force            0.000408     0.000300     NO 
 Maximum Displacement     0.341711     0.001800     NO 
 RMS     Displacement     0.065095     0.001200     NO 
 Predicted change in Energy=-1.596157D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.061985    3.307597    1.827603
      2          6           0       -4.107096    2.559521    0.469538
      3          6           0       -2.747649    2.180563   -0.049902
      4          6           0       -2.194939    0.962590   -0.411177
      5          7           0       -1.721611    3.113965   -0.263216
      6          6           0       -0.611198    2.475337   -0.727619
      7          7           0       -0.862877    1.152889   -0.831684
      8          6           0        4.112133    2.287099    2.563079
      9          6           0        4.903455    1.590209    1.436196
     10          6           0        4.017635    0.953818    0.398656
     11          6           0        2.640931    0.847668    0.287204
     12          7           0        4.517690    0.296373   -0.737380
     13          6           0        3.481339   -0.176391   -1.486423
     14          7           0        2.313911    0.141915   -0.890309
     15          1           0       -3.568130    2.707427    2.600481
     16          1           0       -5.081942    3.517833    2.165916
     17          1           0       -3.543936    4.273062    1.753404
     18          1           0       -4.699790    1.644166    0.572866
     19          1           0       -4.623680    3.182574   -0.274317
     20          1           0       -2.664358   -0.007663   -0.405839
     21          1           0       -1.796774    4.111016   -0.091672
     22          1           0        0.316195    2.970204   -0.969314
     23          1           0        3.481023    3.094064    2.170700
     24          1           0        3.479447    1.576572    3.109204
     25          1           0        4.806269    2.730856    3.283394
     26          1           0        5.559465    0.822663    1.871696
     27          1           0        5.563047    2.322371    0.948158
     28          1           0        1.888567    1.211952    0.966813
     29          1           0        5.501123    0.192411   -0.965669
     30          1           0        3.599268   -0.719017   -2.410769
     31          8           0        0.362140   -0.415762   -3.538188
     32          1           0        0.082427   -1.255041   -3.952859
     33          1           0        0.425843    0.304136   -4.194817
     34          6           0       -2.878120   -3.551935    2.497931
     35          1           0       -2.246149   -4.178049    3.142035
     36          1           0       -2.832102   -2.521083    2.875724
     37          1           0       -3.913847   -3.894735    2.603129
     38          6           0       -2.426490   -3.641687    1.026877
     39          1           0       -3.103175   -3.069104    0.376051
     40          1           0       -2.478523   -4.690391    0.698566
     41          6           0       -0.968303   -3.121785    0.847899
     42          1           0       -0.307052   -3.711400    1.498248
     43          1           0       -0.920514   -2.074449    1.165600
     44          6           0       -0.475211   -3.210882   -0.582606
     45          8           0       -0.156535   -2.167673   -1.275040
     46          7           0       -0.374190   -4.426406   -1.148273
     47          1           0       -0.040741   -4.530511   -2.101309
     48          1           0       -0.638421   -5.266072   -0.644794
     49         30           0        0.418988   -0.283110   -1.475182
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551126   0.000000
     3  C    2.553959   1.503837   0.000000
     4  C    3.741263   2.642384   1.385448   0.000000
     5  N    3.144259   2.556341   1.403388   2.207793   0.000000
     6  C    4.373756   3.696157   2.260667   2.212865   1.362546
     7  N    4.684961   3.767857   2.284658   1.409762   2.215039
     8  C    8.270342   8.486039   7.341365   7.097865   6.534847
     9  C    9.136834   9.113947   7.816418   7.361650   7.007234
    10  C    8.535948   8.282183   6.890223   6.265140   6.167921
    11  C    7.304324   6.964162   5.561209   4.887390   4.946801
    12  N    9.447615   8.998080   7.537105   6.753492   6.862400
    13  C    8.945540   8.300323   6.813158   5.888427   6.276414
    14  N    7.619753   6.994522   5.521029   4.607907   5.050918
    15  H    1.096101   2.203015   2.824058   3.741683   3.431569
    16  H    1.094974   2.178620   3.485264   4.637398   4.166007
    17  H    1.098181   2.213974   2.874811   4.179046   2.954848
    18  H    2.179027   1.095370   2.118116   2.776178   3.424747
    19  H    2.179266   1.099261   2.138664   3.293303   2.902902
    20  H    4.234686   3.072167   2.218549   1.077855   3.263997
    21  H    3.075756   2.838958   2.152337   3.189546   1.014488
    22  H    5.206249   4.669525   3.294843   3.263100   2.161456
    23  H    7.553826   7.794822   6.675471   6.589827   5.743844
    24  H    7.842967   8.092568   7.008671   6.705871   6.386532
    25  H    9.005436   9.348541   8.274984   8.111322   7.438980
    26  H    9.937260   9.920944   8.633920   8.084669   7.926032
    27  H    9.715211   9.684884   8.371612   7.992693   7.426997
    28  H    6.367240   6.165322   4.844214   4.316950   4.261925
    29  H   10.438380   9.999046   8.534262   7.754354   7.822839
    30  H    9.637023   8.856243   7.366452   6.356022   6.900398
    31  O    7.888472   6.699870   5.346011   4.268104   5.246565
    32  H    8.450299   7.187530   5.919947   4.758970   5.996352
    33  H    8.088937   6.884076   5.547283   4.649515   5.288117
    34  C    6.993143   6.555505   6.274552   5.413924   7.307234
    35  H    7.814082   7.483328   7.132454   6.249328   8.065007
    36  H    6.048527   5.764363   5.538221   4.831736   6.545220
    37  H    7.245480   6.800513   6.731110   5.969446   7.883128
    38  C    7.183909   6.449035   5.929688   4.829180   6.913757
    39  H    6.609737   5.718218   5.278905   4.207039   6.367710
    40  H    8.231031   7.434105   6.916837   5.767854   7.899741
    41  C    7.201919   6.501724   5.664540   4.446574   6.378607
    42  H    7.967077   7.404258   6.562661   5.390381   7.189531
    43  H    6.266857   5.666788   4.787588   3.651574   5.440856
    44  C    7.820781   6.898924   5.874983   4.517158   6.454395
    45  O    7.406586   6.402878   5.207878   3.834045   5.600800
    46  N    9.070307   8.084249   7.105756   5.735827   7.710776
    47  H    9.645863   8.568141   7.521578   6.137692   8.040020
    48  H    9.557266   8.632112   7.762417   6.424450   8.458364
    49  Zn   6.624250   5.687525   4.257782   3.084882   4.194181
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350200   0.000000
     8  C    5.759687   6.128750   0.000000
     9  C    5.989737   6.211692   1.543279   0.000000
    10  C    5.000961   5.037138   2.543874   1.505377   0.000000
    11  C    3.775648   3.690764   3.068551   2.643968   1.385281
    12  N    5.572565   5.449130   3.875629   2.558762   1.404588
    13  C    4.935211   4.589977   4.781752   3.699323   2.262412
    14  N    3.745343   3.334290   4.445369   3.770401   2.285452
    15  H    4.457977   4.638398   7.691848   8.623890   8.091168
    16  H    5.426499   5.690261   9.284583  10.195900   9.617676
    17  H    4.241255   4.858625   7.950788   8.868864   8.368398
    18  H    4.370204   4.115338   9.056727   9.642124   8.746451
    19  H    4.099473   4.309747   9.228604   9.809576   8.949445
    20  H    3.237946   2.184847   7.746047   7.950979   6.798579
    21  H    2.117891   3.189090   6.729753   7.319967   6.634431
    22  H    1.078595   2.170665   5.230065   5.360394   4.431457
    23  H    5.052659   5.626006   1.097021   2.196449   2.829973
    24  H    5.679997   5.879276   1.096993   2.197029   2.832761
    25  H    6.745552   7.180743   1.094348   2.173168   3.478724
    26  H    6.896728   6.975944   2.171946   1.099606   2.136419
    27  H    6.399448   6.769640   2.171258   1.099684   2.136162
    28  H    3.273540   3.287632   2.940792   3.074565   2.218641
    29  H    6.529081   6.437466   4.332329   2.842535   2.154498
    30  H    5.546614   5.090018   5.834290   4.672534   3.296404
    31  O    4.147908   3.359539   7.654631   7.027942   5.544108
    32  H    4.979860   4.053820   8.440541   7.770436   6.269019
    33  H    4.220311   3.700249   7.949216   7.308304   5.867116
    34  C    7.202160   6.105973   9.108359   9.387323   8.500599
    35  H    7.868597   6.791375   9.086313   9.343421   8.549688
    36  H    6.548336   5.578601   8.452145   8.877713   8.070297
    37  H    7.910701   6.825311  10.130796  10.449457   9.553877
    38  C    6.617517   5.374672   8.959019   9.014897   7.939778
    39  H    6.178095   4.929785   9.248388   9.324121   8.178652
    40  H    7.541124   6.252671   9.777450   9.720269   8.610871
    41  C    5.825594   4.594012   7.616344   7.551590   6.455380
    42  H    6.581999   5.422070   7.526291   7.433726   6.455716
    43  H    4.937662   3.795810   6.804674   6.886331   5.843279
    44  C    5.689693   4.388032   7.820924   7.487061   6.204293
    45  O    4.697226   3.423685   7.266202   6.861194   5.474364
    46  N    6.918611   5.609597   8.886641   8.410272   7.115330
    47  H    7.162007   5.881232   9.245685   8.626831   7.266230
    48  H    7.741900   6.425603   9.482015   9.058228   7.839303
    49  Zn   3.037954   2.029622   6.045896   5.665324   4.241641
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208150   0.000000
    13  C    2.213761   1.363303   0.000000
    14  N    1.411229   2.214472   1.348910   0.000000
    15  H    6.882034   9.073863   8.643738   7.305195   0.000000
    16  H    8.384635  10.533750  10.015821   8.685389   1.771223
    17  H    7.220502   9.327802   8.924607   7.640024   1.780263
    18  H    7.389329   9.407190   8.630525   7.320494   2.553899
    19  H    7.651253   9.597356   8.856816   7.599686   3.099099
    20  H    5.418301   7.196122   6.242253   5.004023   4.150479
    21  H    5.521432   7.405464   6.941590   5.769690   3.515032
    22  H    3.389453   4.985552   4.492950   3.463572   5.282089
    23  H    3.049526   4.166376   4.906162   4.409888   7.072818
    24  H    3.032836   4.184862   4.918604   4.405998   7.155835
    25  H    4.148764   4.709205   5.740965   5.507655   8.402231
    26  H    3.321006   2.858243   4.073534   4.315751   9.348607
    27  H    3.339217   2.835221   4.062574   4.323336   9.287455
    28  H    1.077322   3.264177   3.237714   2.185131   5.889045
    29  H    3.190573   1.014921   2.118190   3.188503  10.064496
    30  H    3.263736   2.162117   1.078316   2.169135   9.392803
    31  O    4.628474   5.061646   3.741182   3.336417   7.929980
    32  H    5.380098   5.693659   4.335827   4.038591   8.483748
    33  H    5.028971   5.356972   4.111248   3.809316   8.240370
    34  C    7.396198   8.942859   8.228736   7.216778   6.298114
    35  H    7.569111   8.989985   8.380931   7.464317   7.032118
    36  H    6.928420   8.660948   8.024054   6.910572   5.287231
    37  H    8.415403   9.990756   9.232513   8.202659   6.611208
    38  C    6.810299   8.175730   7.295711   6.361026   6.640092
    39  H    6.952967   8.404984   7.429161   6.423327   6.207462
    40  H    7.553020   8.710726   7.789116   6.988785   7.715713
    41  C    5.394210   6.655301   5.824407   4.944293   6.618939
    42  H    5.562583   6.658710   5.979671   5.236668   7.283605
    43  H    4.689801   6.230265   5.478336   4.427250   5.651114
    44  C    5.190254   6.103594   5.067476   4.372085   7.397606
    45  O    4.399853   5.311213   4.152592   3.403721   7.101073
    46  N    6.242387   6.812046   5.748224   5.306787   8.668678
    47  H    6.466928   6.777788   5.633959   5.370518   9.324003
    48  H    7.000042   7.585173   6.601941   6.166268   9.093497
    49  Zn   3.053145   4.204701   3.064231   2.028166   6.438281
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762385   0.000000
    18  H    2.488870   3.104957   0.000000
    19  H    2.505422   2.542963   1.757899   0.000000
    20  H    4.988763   4.874483   2.798104   3.746179   0.000000
    21  H    4.030000   2.546201   3.867099   2.981067   4.220771
    22  H    6.266534   4.900127   5.412651   4.993044   4.250751
    23  H    8.573447   7.135421   8.460554   8.465941   7.350168
    24  H    8.829251   7.644420   8.563731   8.926820   7.253389
    25  H    9.982225   8.628163   9.944496  10.088870   8.770416
    26  H   10.981350   9.736075  10.373723  10.671035   8.573673
    27  H   10.780902   9.348302  10.292065  10.295815   8.657514
    28  H    7.439283   6.284998   6.614260   6.916149   4.909252
    29  H   11.526775  10.288740  10.417932  10.579730   8.187095
    30  H   10.689264   9.658497   9.130229   9.348996   6.615042
    31  O    8.811811   8.077342   6.838655   6.961271   4.374682
    32  H    9.321504   8.733376   7.194246   7.441206   4.656407
    33  H    9.006801   8.178805   7.127313   7.010949   4.899277
    34  C    7.412737   7.888485   5.832994   7.489055   4.586877
    35  H    8.259608   8.662206   6.820496   8.455938   5.491304
    36  H    6.483372   6.922912   5.112799   6.757530   4.136916
    37  H    7.516766   8.220205   5.951395   7.672801   5.071927
    38  C    7.720593   8.026193   5.771851   7.286377   3.913488
    39  H    7.106818   7.483232   4.980244   6.466714   3.190037
    40  H    8.735321   9.087974   6.713899   8.217772   4.814788
    41  C    7.921093   7.882739   6.059202   7.373337   3.761146
    42  H    8.689486   8.619406   6.988174   8.324792   4.785406
    43  H    7.042140   6.893384   5.335012   6.589620   3.127622
    44  C    8.605344   8.419230   6.538629   7.627655   3.883841
    45  O    8.271928   7.882197   6.211766   7.041448   3.422036
    46  N    9.811101   9.702977   7.650162   8.758912   5.032034
    47  H   10.411472  10.229080   8.184411   9.156031   5.496739
    48  H   10.237283  10.256142   8.107330   9.348752   5.640247
    49  Zn   7.613475   6.847426   5.840444   6.235508   3.275117
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556627   0.000000
    23  H    5.831609   4.459952   0.000000
    24  H    6.671396   5.346277   1.784258   0.000000
    25  H    7.542950   6.188988   1.768130   1.767250   0.000000
    26  H    8.293511   6.338387   3.093313   2.535011   2.490260
    27  H    7.645094   5.623686   2.534746   3.093173   2.488553
    28  H    4.806943   3.051621   2.743649   2.693267   4.023258
    29  H    8.329384   5.882145   4.726225   4.754752   4.998106
    30  H    7.604256   5.144582   5.961832   5.979481   6.766238
    31  O    6.085319   4.250411   7.391733   7.607550   8.728429
    32  H    6.872752   5.177729   8.243976   8.332496   9.516586
    33  H    6.022304   4.186145   7.591945   8.018248   9.000041
    34  C    8.160647   8.047591   9.204080   8.191086   9.956920
    35  H    8.908837   8.635178   9.307396   8.117831   9.873680
    36  H    7.339079   7.406100   8.478354   7.528674   9.278673
    37  H    8.708387   8.819466  10.184028   9.211520  10.972768
    38  C    7.858250   7.431299   9.032021   8.151466   9.900201
    39  H    7.312972   7.069324   9.195492   8.507840  10.229931
    40  H    8.863070   8.323279   9.913683   8.976825  10.715617
    41  C    7.340474   6.485717   7.757776   6.853505   8.575006
    42  H    8.120179   7.149905   7.817676   6.700403   8.416381
    43  H    6.372483   5.615677   6.862746   6.038808   7.769946
    44  C    7.456388   6.243532   7.936298   7.224160   8.839923
    45  O    6.596414   5.168629   7.265730   6.816254   8.330927
    46  N    8.719387   7.430914   9.079412   8.307368   9.884494
    47  H    9.044239   7.594046   9.422687   8.765707  10.257484
    48  H    9.464539   8.297762   9.735949   8.824461  10.441560
    49  Zn   5.111952   3.294013   5.837279   5.817338   7.139767
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761266   0.000000
    28  H    3.800770   3.838643   0.000000
    29  H    2.907105   2.864140   4.221909   0.000000
    30  H    4.955669   4.938508   4.250083   2.556574   0.000000
    31  O    7.603468   7.394194   5.027372   5.779003   3.441226
    32  H    8.260765   8.176493   5.792354   6.354580   3.877310
    33  H    7.964014   7.544158   5.441150   6.016507   3.781574
    34  C    9.524816  10.400123   6.910879   9.809606   8.606818
    35  H    9.356735  10.394810   7.132992   9.797672   8.773109
    36  H    9.088845   9.881957   6.313811   9.568803   8.518038
    37  H   10.608133  11.454381   7.900873  10.866588   9.574511
    38  C    9.188015   9.970400   6.494701   9.028710   7.527893
    39  H    9.613747  10.222461   6.602570   9.299013   7.629680
    40  H    9.817293  10.672767   7.347182   9.501904   7.898058
    41  C    7.695361   8.503376   5.192025   7.491755   6.103680
    42  H    7.423827   8.436056   5.416878   7.419267   6.284434
    43  H    7.133159   7.836828   4.327919   7.135712   5.920815
    44  C    7.662271   8.331907   5.248772   6.888085   5.113995
    45  O    7.177515   7.603731   4.542049   6.137981   4.182648
    46  N    8.478278   9.229940   6.433097   7.475702   5.579157
    47  H    8.706523   9.362888   6.790543   7.369391   5.279480
    48  H    9.045398   9.928755   7.137769   8.221436   6.461609
    49  Zn   6.232883   6.254794   3.218418   5.129700   3.343579
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977026   0.000000
    33  H    0.976460   1.614779   0.000000
    34  C    7.534560   7.460111   8.401091   0.000000
    35  H    8.098354   8.018962   9.003272   1.098305   0.000000
    36  H    7.468188   7.531725   8.281825   1.098863   1.777582
    37  H    8.252460   8.119062   9.092607   1.096042   1.775359
    38  C    6.246829   6.065354   7.139427   1.541436   2.189543
    39  H    5.862585   5.672596   6.687716   2.187727   3.100793
    40  H    6.655216   6.324227   7.571383   2.166443   2.507395
    41  C    5.322630   5.256999   6.253763   2.560281   2.830485
    42  H    6.055967   5.991658   7.005188   2.763184   2.584549
    43  H    5.149958   5.279767   6.017011   2.791109   3.176276
    44  C    4.153229   3.936353   5.120090   3.921734   4.236104
    45  O    2.908618   2.839140   3.869639   4.853711   5.283809
    46  N    4.726429   4.258139   5.683265   4.508789   4.687500
    47  H    4.376995   3.764586   5.289073   5.491934   5.699184
    48  H    5.735709   5.248932   6.690481   4.222705   4.255427
    49  Zn   2.068048   2.682686   2.782322   6.110791   6.602438
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769577   0.000000
    38  C    2.199662   2.181933   0.000000
    39  H    2.573358   2.509727   1.099695   0.000000
    40  H    3.093693   2.514077   1.100125   1.767138   0.000000
    41  C    2.818983   3.514899   1.558410   2.187029   2.182565
    42  H    3.112905   3.776684   2.172342   3.080613   2.512609
    43  H    2.603492   3.786815   2.177945   2.525220   3.080367
    44  C    4.241557   4.737170   2.565837   2.800950   2.800644
    45  O    4.951000   5.669244   3.553060   3.495907   3.956115
    46  N    5.085680   5.185062   3.091763   3.407814   2.812245
    47  H    6.049823   6.126736   4.033281   4.201372   3.715863
    48  H    4.974058   4.812274   2.937737   3.455981   2.349893
    49  Zn   5.874393   6.960597   5.063308   4.857413   5.704811
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.099025   0.000000
    43  H    1.095505   1.779495   0.000000
    44  C    1.515725   2.146800   2.132135   0.000000
    45  O    2.464987   3.177558   2.559117   1.292015   0.000000
    46  N    2.457582   2.742229   3.344276   1.344501   2.272733
    47  H    3.397455   3.701172   4.180782   2.058311   2.505819
    48  H    2.633424   2.668228   3.680158   2.062598   3.198359
    49  Zn   3.921652   4.595824   3.460765   3.188751   1.980621
                   46         47         48         49
    46  N    0.000000
    47  H    1.015038   0.000000
    48  H    1.014076   1.737730   0.000000
    49  Zn   4.231181   4.317846   5.161159   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.485184   -4.464844    0.995859
      2          6           0        3.596992   -3.501037   -0.214334
      3          6           0        2.321786   -2.760272   -0.508683
      4          6           0        2.028835   -1.409055   -0.597329
      5          7           0        1.101342   -3.405976   -0.759835
      6          6           0        0.129951   -2.477287   -0.984487
      7          7           0        0.660943   -1.239252   -0.893076
      8          6           0       -4.182739   -1.942413    2.795541
      9          6           0       -4.878857   -0.899185    1.896206
     10          6           0       -3.951234   -0.275520    0.887881
     11          6           0       -2.597118   -0.435628    0.643469
     12          7           0       -4.373575    0.671671   -0.059393
     13          6           0       -3.315069    1.053158   -0.829215
     14          7           0       -2.207545    0.395747   -0.428265
     15          1           0        3.194255   -3.931707    1.908307
     16          1           0        4.454677   -4.939824    1.178739
     17          1           0        2.761609   -5.271827    0.819166
     18          1           0        4.384119   -2.762988   -0.025787
     19          1           0        3.907036   -4.066267   -1.104706
     20          1           0        2.701207   -0.574572   -0.481887
     21          1           0        0.965321   -4.411279   -0.767008
     22          1           0       -0.899203   -2.716718   -1.201011
     23          1           0       -3.776770   -2.773708    2.205972
     24          1           0       -3.370195   -1.492316    3.379133
     25          1           0       -4.904136   -2.360990    3.504044
     26          1           0       -5.314675   -0.108718    2.524186
     27          1           0       -5.718165   -1.375419    1.368885
     28          1           0       -1.897343   -1.067542    1.164644
     29          1           0       -5.323206    1.016443   -0.156337
     30          1           0       -3.376054    1.771847   -1.630797
     31          8           0       -0.377472    1.026522   -3.145733
     32          1           0        0.050961    1.852906   -3.442574
     33          1           0       -0.646858    0.471189   -3.902377
     34          6           0        3.906570    2.241680    2.932093
     35          1           0        3.477796    2.852261    3.738084
     36          1           0        3.660134    1.190163    3.134776
     37          1           0        4.997399    2.338362    2.977414
     38          6           0        3.380952    2.696416    1.556242
     39          1           0        3.864609    2.129324    0.747656
     40          1           0        3.640782    3.754572    1.404352
     41          6           0        1.834672    2.530279    1.455954
     42          1           0        1.369771    3.110649    2.265209
     43          1           0        1.578505    1.474554    1.597208
     44          6           0        1.271528    2.985308    0.124324
     45          8           0        0.679806    2.178540   -0.693168
     46          7           0        1.402431    4.279642   -0.215155
     47          1           0        1.032389    4.626789   -1.094280
     48          1           0        1.882323    4.937504    0.389221
     49         30           0       -0.312961    0.524146   -1.140670
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2008350      0.1599049      0.1204820
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1917.7141599485 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12353 LenP2D=   47375.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999965    0.001867   -0.001763    0.007981 Ang=   0.96 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09095887     A.U. after   10 cycles
            NFock= 10  Conv=0.75D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12353 LenP2D=   47375.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000590055    0.000113069   -0.000005954
      3        6          -0.000118767   -0.000043734   -0.000143862
      4        6          -0.000067012    0.000044632   -0.000325199
      5        7           0.000016235    0.000099067    0.000096506
      6        6           0.000153395    0.000024960    0.000012973
      7        7          -0.000284409   -0.000319785    0.000104604
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000096619    0.000217933   -0.000088848
     10        6          -0.000030126   -0.000213370    0.000132747
     11        6           0.000076699   -0.000024968    0.000105438
     12        7          -0.000102218    0.000114816   -0.000143620
     13        6           0.000063427   -0.000193038    0.000038822
     14        7           0.000021871    0.000110225   -0.000314169
     15        1           0.000214246    0.000131481   -0.000082208
     16        1           0.000027098    0.000017383   -0.000034635
     17        1           0.000195394   -0.000142113    0.000020252
     18        1          -0.000114795    0.000117874   -0.000109058
     19        1          -0.000183778   -0.000139031    0.000074539
     20        1           0.000042917    0.000000736    0.000094090
     21        1          -0.000023474    0.000015943    0.000005889
     22        1          -0.000010730   -0.000001422    0.000027599
     23        1          -0.000004165    0.000034547   -0.000003586
     24        1          -0.000008980    0.000019298   -0.000016272
     25        1          -0.000000353    0.000050298    0.000010370
     26        1          -0.000011337    0.000007990    0.000040205
     27        1           0.000097949   -0.000072545   -0.000017974
     28        1          -0.000016022    0.000023749    0.000014730
     29        1           0.000008282    0.000001073    0.000001333
     30        1           0.000011401   -0.000001518   -0.000025844
     31        8          -0.000465321   -0.000076054   -0.000021338
     32        1           0.000080049   -0.000023750   -0.000076049
     33        1           0.000199309    0.000046782   -0.000008250
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000951554    0.000453808    0.000037217
     36        1           0.000258947   -0.000463499   -0.000468328
     37        1           0.000684141   -0.000465140    0.000079504
     38        6           0.000090287   -0.002474745   -0.001001983
     39        1          -0.000134964   -0.000464226    0.000937316
     40        1          -0.001837768    0.000521567    0.000278429
     41        6          -0.001490933    0.001294412   -0.000272966
     42        1           0.000752041    0.001237410   -0.000349785
     43        1           0.001812434   -0.000671609    0.000335938
     44        6           0.001622172    0.000204406    0.000249609
     45        8           0.000155447   -0.000008508    0.000081234
     46        7          -0.000468052    0.000101336   -0.000072761
     47        1          -0.000245290   -0.000035892   -0.000058717
     48        1           0.000256156   -0.000052263    0.000035017
     49       30           0.000254853    0.000286484    0.000483570
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002474745 RMS     0.000447762

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002831783 RMS     0.000321089
 Search for a local minimum.
 Step number  61 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   33   34   35   36   37
                                                     38   39   41   42   40
                                                     43   44   45   55   56
                                                     57   58   59   60   61
 DE= -1.55D-04 DEPred=-1.60D-04 R= 9.74D-01
 TightC=F SS=  1.41D+00  RLast= 3.52D-01 DXNew= 7.5000D-01 1.0569D+00
 Trust test= 9.74D-01 RLast= 3.52D-01 DXMaxT set to 7.50D-01
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
     Eigenvalues ---    0.00000   0.00057   0.00115   0.00134   0.00214
     Eigenvalues ---    0.00234   0.00242   0.00273   0.00343   0.00643
     Eigenvalues ---    0.00836   0.00873   0.01265   0.01493   0.01539
     Eigenvalues ---    0.01905   0.01933   0.01985   0.02058   0.02121
     Eigenvalues ---    0.02265   0.02301   0.02440   0.02462   0.03192
     Eigenvalues ---    0.03443   0.03517   0.03717   0.03873   0.03999
     Eigenvalues ---    0.04034   0.04165   0.04452   0.04471   0.04839
     Eigenvalues ---    0.04908   0.05043   0.05271   0.05335   0.05353
     Eigenvalues ---    0.05379   0.05492   0.05521   0.05564   0.05593
     Eigenvalues ---    0.05848   0.06437   0.08500   0.09420   0.09559
     Eigenvalues ---    0.09627   0.10865   0.11203   0.11995   0.12136
     Eigenvalues ---    0.12901   0.13016   0.13186   0.13412   0.14370
     Eigenvalues ---    0.15084   0.15382   0.15644   0.15814   0.15887
     Eigenvalues ---    0.15956   0.15988   0.16001   0.16003   0.16014
     Eigenvalues ---    0.16024   0.16029   0.16051   0.16070   0.16077
     Eigenvalues ---    0.16118   0.16187   0.16290   0.16441   0.16535
     Eigenvalues ---    0.20451   0.20907   0.21655   0.22408   0.23253
     Eigenvalues ---    0.23418   0.23671   0.23969   0.24353   0.25018
     Eigenvalues ---    0.25137   0.25827   0.26361   0.27184   0.27770
     Eigenvalues ---    0.29325   0.31463   0.31769   0.32268   0.32454
     Eigenvalues ---    0.33595   0.33665   0.33866   0.33894   0.33930
     Eigenvalues ---    0.33986   0.34027   0.34085   0.34148   0.34171
     Eigenvalues ---    0.34195   0.34222   0.34330   0.34417   0.35229
     Eigenvalues ---    0.36222   0.36369   0.36450   0.36748   0.39454
     Eigenvalues ---    0.40260   0.41506   0.42671   0.43274   0.44999
     Eigenvalues ---    0.45057   0.45155   0.45264   0.45376   0.47363
     Eigenvalues ---    0.50783   0.51152   0.51533   0.52102   0.53415
     Eigenvalues ---    0.54374   0.56345   0.701741000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   1.42D-06 Eigenvector:
                         D109      D107      D110      D108      D111
   1                    0.41724   0.40389   0.39379   0.38045   0.37644
                         D112       D99      D105      D102       D98
   1                    0.35300   0.09417   0.09276   0.08525   0.07927
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    61   60   59
 RFO step:  Lambda=-6.95107150D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    4.15620   -3.24137    0.08517
 Iteration  1 RMS(Cart)=  0.17510695 RMS(Int)=  0.20811555
 Iteration  2 RMS(Cart)=  0.11824416 RMS(Int)=  0.17612699
 Iteration  3 RMS(Cart)=  0.09722425 RMS(Int)=  0.14471692
 Iteration  4 RMS(Cart)=  0.09226432 RMS(Int)=  0.11388095
 Iteration  5 RMS(Cart)=  0.08961121 RMS(Int)=  0.08338935
 Iteration  6 RMS(Cart)=  0.08796061 RMS(Int)=  0.05320556
 Iteration  7 RMS(Cart)=  0.08601657 RMS(Int)=  0.02369921
 Iteration  8 RMS(Cart)=  0.06360912 RMS(Int)=  0.00569070
 Iteration  9 RMS(Cart)=  0.00424645 RMS(Int)=  0.00493176
 New curvilinear step failed, DQL= 7.15D-04 SP=-5.97D-02.
 ITry= 1 IFail=1 DXMaxC= 3.54D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16551298 RMS(Int)=  0.19052228
 Iteration  2 RMS(Cart)=  0.11217626 RMS(Int)=  0.15871518
 Iteration  3 RMS(Cart)=  0.09548694 RMS(Int)=  0.12748901
 Iteration  4 RMS(Cart)=  0.09113041 RMS(Int)=  0.09677996
 Iteration  5 RMS(Cart)=  0.08876546 RMS(Int)=  0.06644041
 Iteration  6 RMS(Cart)=  0.08714966 RMS(Int)=  0.03649003
 Iteration  7 RMS(Cart)=  0.08520297 RMS(Int)=  0.00887488
 Iteration  8 RMS(Cart)=  0.01687405 RMS(Int)=  0.00440213
 Iteration  9 RMS(Cart)=  0.00038757 RMS(Int)=  0.00439898
 New curvilinear step failed, DQL= 8.77D-04 SP=-2.73D-03.
 ITry= 2 IFail=1 DXMaxC= 3.33D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15641815 RMS(Int)=  0.17300271
 Iteration  2 RMS(Cart)=  0.10570804 RMS(Int)=  0.14134457
 Iteration  3 RMS(Cart)=  0.09382353 RMS(Int)=  0.11027749
 Iteration  4 RMS(Cart)=  0.09030890 RMS(Int)=  0.07969982
 Iteration  5 RMS(Cart)=  0.08807484 RMS(Int)=  0.04952956
 Iteration  6 RMS(Cart)=  0.08639739 RMS(Int)=  0.02004276
 Iteration  7 RMS(Cart)=  0.05356008 RMS(Int)=  0.00436100
 Iteration  8 RMS(Cart)=  0.00287513 RMS(Int)=  0.00388973
 New curvilinear step failed, DQL= 4.87D-04 SP=-4.91D-02.
 ITry= 3 IFail=1 DXMaxC= 3.11D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14792025 RMS(Int)=  0.15557125
 Iteration  2 RMS(Cart)=  0.10030500 RMS(Int)=  0.12401242
 Iteration  3 RMS(Cart)=  0.09248529 RMS(Int)=  0.09310777
 Iteration  4 RMS(Cart)=  0.08957029 RMS(Int)=  0.06267427
 Iteration  5 RMS(Cart)=  0.08742853 RMS(Int)=  0.03274047
 Iteration  6 RMS(Cart)=  0.08569007 RMS(Int)=  0.00639936
 Iteration  7 RMS(Cart)=  0.00821434 RMS(Int)=  0.00340425
 New curvilinear step failed, DQL= 8.23D-04 SP=-3.47D-02.
 ITry= 4 IFail=1 DXMaxC= 2.87D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14012945 RMS(Int)=  0.13824804
 Iteration  2 RMS(Cart)=  0.09569081 RMS(Int)=  0.10691024
 Iteration  3 RMS(Cart)=  0.09136589 RMS(Int)=  0.07618182
 Iteration  4 RMS(Cart)=  0.08885943 RMS(Int)=  0.04593965
 Iteration  5 RMS(Cart)=  0.08684046 RMS(Int)=  0.01653519
 Iteration  6 RMS(Cart)=  0.04380754 RMS(Int)=  0.00321188
 Iteration  7 RMS(Cart)=  0.00185825 RMS(Int)=  0.00294396
 New curvilinear step failed, DQL= 3.20D-04 SP=-3.77D-02.
 ITry= 5 IFail=1 DXMaxC= 2.63D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13325966 RMS(Int)=  0.12104192
 Iteration  2 RMS(Cart)=  0.09271370 RMS(Int)=  0.08998020
 Iteration  3 RMS(Cart)=  0.09048368 RMS(Int)=  0.05943148
 Iteration  4 RMS(Cart)=  0.08817849 RMS(Int)=  0.02946343
 Iteration  5 RMS(Cart)=  0.08245102 RMS(Int)=  0.00515855
 Iteration  6 RMS(Cart)=  0.00589501 RMS(Int)=  0.00250790
 New curvilinear step failed, DQL= 3.54D-04 SP=-1.04D-01.
 ITry= 6 IFail=1 DXMaxC= 2.37D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12716993 RMS(Int)=  0.10392214
 Iteration  2 RMS(Cart)=  0.09147806 RMS(Int)=  0.07308898
 Iteration  3 RMS(Cart)=  0.08978933 RMS(Int)=  0.04273022
 Iteration  4 RMS(Cart)=  0.08754207 RMS(Int)=  0.01343545
 Iteration  5 RMS(Cart)=  0.03506791 RMS(Int)=  0.00224264
 Iteration  6 RMS(Cart)=  0.00116442 RMS(Int)=  0.00209941
 New curvilinear step failed, DQL= 2.04D-04 SP=-2.74D-02.
 ITry= 7 IFail=1 DXMaxC= 2.14D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12117652 RMS(Int)=  0.08681495
 Iteration  2 RMS(Cart)=  0.09063649 RMS(Int)=  0.05623199
 Iteration  3 RMS(Cart)=  0.08925530 RMS(Int)=  0.02612496
 Iteration  4 RMS(Cart)=  0.07397937 RMS(Int)=  0.00392516
 Iteration  5 RMS(Cart)=  0.00468860 RMS(Int)=  0.00171891
 New curvilinear step failed, DQL= 2.29D-04 SP=-8.75D-02.
 ITry= 8 IFail=1 DXMaxC= 1.91D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11397748 RMS(Int)=  0.06982571
 Iteration  2 RMS(Cart)=  0.09020081 RMS(Int)=  0.03946847
 Iteration  3 RMS(Cart)=  0.08892212 RMS(Int)=  0.01025816
 Iteration  4 RMS(Cart)=  0.02566741 RMS(Int)=  0.00142237
 Iteration  5 RMS(Cart)=  0.00062724 RMS(Int)=  0.00137059
 New curvilinear step failed, DQL= 1.31D-04 SP=-1.55D-02.
 ITry= 9 IFail=1 DXMaxC= 1.66D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10716332 RMS(Int)=  0.05292016
 Iteration  2 RMS(Cart)=  0.08991328 RMS(Int)=  0.02293484
 Iteration  3 RMS(Cart)=  0.06536457 RMS(Int)=  0.00280837
 Iteration  4 RMS(Cart)=  0.00356743 RMS(Int)=  0.00105709
 New curvilinear step failed, DQL= 1.52D-04 SP=-5.63D-02.
 ITry=10 IFail=1 DXMaxC= 1.39D+00 DCOld= 1.00D+10 DXMaxT= 7.50D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.14781563 RMS(Int)=  0.20002697 XScale=  4.90079374
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.14780171 RMS(Int)=  0.16342892 XScale=  2.33926547
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.15117183 RMS(Int)=  0.15196083 XScale=  1.47980188
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.16850076 RMS(Int)=  0.17205919 XScale=  1.04371236
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.26068602 RMS(Int)=  0.23113791 XScale=  0.74017468
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.05213720 RMS(Int)=  0.17494851 XScale=  0.97779056
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.01042744 RMS(Int)=  0.17225018 XScale=  1.03054348
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.01069227 RMS(Int)=  0.17245182 XScale=  1.01758566
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.01098418 RMS(Int)=  0.17265969 XScale=  1.00483163
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.01130710 RMS(Int)=  0.17286874 XScale=  0.99227419
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00995024 RMS(Int)=  0.17283174 XScale=  0.99378673
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00199005 RMS(Int)=  0.17268015 XScale=  1.00262987
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00200047 RMS(Int)=  0.17270043 XScale=  1.00043427
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00201109 RMS(Int)=  0.17272049 XScale=  0.99824480
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00197891 RMS(Int)=  0.17272011 XScale=  0.99827986
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00039578 RMS(Int)=  0.17270382 XScale=  1.00000372
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00019698 RMS(Int)=  0.00022682 XScale=  4.77410103
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00019460 RMS(Int)=  0.00017529 XScale=  2.40521582
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00019052 RMS(Int)=  0.00012757 XScale=  1.61824087
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00018326 RMS(Int)=  0.00008653 XScale=  1.22774717
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00017505 RMS(Int)=  0.00005904 XScale=  0.99679096
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00003501 RMS(Int)=  0.00007816 XScale=  1.17468660
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00003554 RMS(Int)=  0.00006989 XScale=  1.12660540
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00003792 RMS(Int)=  0.00006162 XScale=  1.08295190
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00004549 RMS(Int)=  0.00005320 XScale=  1.04330868
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00007187 RMS(Int)=  0.00004515 XScale=  1.00708285
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00004659 RMS(Int)=  0.00004295 XScale=  1.00929155
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00000986 RMS(Int)=  0.00004278 XScale=  1.00947644
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67604   0.00065   0.00000   0.00000  -0.00018  -7.67622
    Y1        6.25045   0.00002   0.00000   0.00000   0.00029   6.25074
    Z1        3.45367  -0.00018   0.00000   0.00000  -0.00004   3.45363
    X8        7.77081   0.00001   0.00000   0.00000  -0.00023   7.77058
    Y8        4.32199   0.00010   0.00000   0.00000  -0.00032   4.32167
    Z8        4.84352  -0.00002   0.00000   0.00000   0.00001   4.84353
   X34       -5.43886   0.00036   0.00000   0.00000   0.00041  -5.43845
   Y34       -6.71218  -0.00072   0.00000   0.00000   0.00003  -6.71215
   Z34        4.72041  -0.00014   0.00000   0.00000   0.00003   4.72044
    R1        2.93120   0.00006   0.00011  -0.00088   0.02406   2.95527
    R2        2.07133  -0.00003   0.00001   0.00015   0.01483   2.08616
    R3        2.06920  -0.00003   0.00005  -0.00146  -0.00060   2.06860
    R4        2.07526  -0.00003   0.00008  -0.00064   0.01478   2.09004
    R5        2.84184  -0.00004  -0.00149  -0.00119  -0.00230   2.83954
    R6        2.06995  -0.00005   0.00048   0.00010   0.01461   2.08456
    R7        2.07730  -0.00004   0.00003  -0.00070   0.01236   2.08966
    R8        2.61812   0.00008  -0.00114  -0.00168   0.00155   2.61966
    R9        2.65202   0.00002   0.00014  -0.00152   0.00257   2.65459
   R10        2.66406  -0.00004   0.00088   0.00134   0.00262   2.66669
   R11        2.03685  -0.00002  -0.00023  -0.00127   0.00359   2.04044
   R12        2.57484   0.00005   0.00016   0.00175   0.00247   2.57731
   R13        1.91710   0.00002  -0.00012  -0.00051   0.00368   1.92078
   R14        2.55151   0.00011  -0.00168  -0.00381   0.00065   2.55216
   R15        2.03825  -0.00002  -0.00006  -0.00021   0.00206   2.04031
   R16        3.83543   0.00003  -0.00034   0.00255   0.00221   3.83764
   R17        2.91637   0.00002   0.00040  -0.00054   0.00022   2.91660
   R18        2.07307   0.00003  -0.00040  -0.00138   0.00073   2.07379
   R19        2.07302  -0.00002   0.00013  -0.00230  -0.00023   2.07279
   R20        2.06802   0.00003  -0.00028  -0.00098   0.00099   2.06901
   R21        2.84475   0.00001   0.00069   0.00193   0.00736   2.85211
   R22        2.07796   0.00000  -0.00015  -0.00271  -0.00001   2.07794
   R23        2.07810   0.00002  -0.00022  -0.00182   0.00019   2.07829
   R24        2.61780  -0.00011   0.00108   0.00231   0.00945   2.62725
   R25        2.65429   0.00008  -0.00065  -0.00166  -0.00223   2.65206
   R26        2.66684   0.00004  -0.00011   0.00055   0.00474   2.67158
   R27        2.03584   0.00003  -0.00030  -0.00153  -0.00089   2.03496
   R28        2.57627  -0.00002   0.00023  -0.00093   0.00327   2.57954
   R29        1.91792   0.00001  -0.00007  -0.00052   0.00149   1.91941
   R30        2.54907   0.00004  -0.00061  -0.00180  -0.00042   2.54865
   R31        2.03772   0.00002  -0.00027  -0.00154  -0.00105   2.03668
   R32        3.83268  -0.00008   0.00017  -0.00544   0.00561   3.83829
   R33        1.84631   0.00003  -0.00008  -0.00084   0.00105   1.84736
   R34        1.84524   0.00005  -0.00036  -0.00143   0.00272   1.84797
   R35        3.90804   0.00011  -0.00482  -0.00846  -0.00358   3.90446
   R36        2.07550  -0.00078   0.00368  -0.00977   1.13037   3.20587
   R37        2.07655  -0.00058   0.00237  -0.00937   1.09907   3.17562
   R38        2.07122  -0.00049  -0.00027  -0.00775   0.74859   2.81981
   R39        2.91289  -0.00008   0.00292   0.00390   0.17830   3.09119
   R40        2.07812  -0.00071   0.00279  -0.01204   0.94825   3.02637
   R41        2.07893  -0.00049   0.00303  -0.00516   0.87197   2.95091
   R42        2.94497   0.00283  -0.00168  -0.01868   0.87138   3.81634
   R43        2.07686  -0.00042   0.00682   0.00954   0.77445   2.85130
   R44        2.07020  -0.00047   0.00175  -0.00312   0.54724   2.61744
   R45        2.86430   0.00009   0.00824   0.02325   0.02839   2.89269
   R46        2.44155   0.00000   0.00140   0.00164   0.06748   2.50904
   R47        2.54074  -0.00001  -0.00289  -0.00583   0.02622   2.56696
   R48        3.74283   0.00005   0.00034   0.00377   0.03047   3.77330
   R49        1.91814  -0.00002   0.00012  -0.00040   0.00768   1.92582
   R50        1.91633  -0.00001  -0.00086  -0.00164   0.05925   1.97558
    A1        1.94592   0.00000  -0.00027  -0.00119   0.00041   1.94632
    A2        1.91348   0.00006   0.00042   0.00387   0.00370   1.91718
    A3        1.95904  -0.00010   0.00012  -0.00543  -0.00258   1.95645
    A4        1.88279   0.00008   0.00185   0.00484   0.00173   1.88452
    A5        1.89281  -0.00011  -0.00264  -0.00607  -0.00366   1.88915
    A6        1.86658   0.00008   0.00062   0.00456   0.00051   1.86709
    A7        1.97976   0.00010  -0.00105  -0.00360  -0.00640   1.97336
    A8        1.91364  -0.00002  -0.00128  -0.00127   0.00020   1.91384
    A9        1.91004  -0.00004   0.00314   0.00249   0.00736   1.91741
   A10        1.88719   0.00000  -0.00112   0.00152  -0.00233   1.88486
   A11        1.91125   0.00006   0.00282   0.00721   0.00480   1.91604
   A12        1.85792  -0.00011  -0.00270  -0.00662  -0.00364   1.85428
   A13        2.30803   0.00003  -0.00076  -0.00268  -0.00311   2.30492
   A14        2.14816  -0.00007   0.00100   0.00392   0.00179   2.14995
   A15        1.82699   0.00004  -0.00025  -0.00126   0.00127   1.82826
   A16        1.91353  -0.00001   0.00008   0.00026  -0.00204   1.91149
   A17        2.23486   0.00001  -0.00009  -0.00107   0.00098   2.23584
   A18        2.13471   0.00000   0.00001   0.00079   0.00107   2.13578
   A19        1.91335  -0.00005   0.00009   0.00172  -0.00045   1.91290
   A20        2.18194   0.00000   0.00081  -0.00006   0.00222   2.18416
   A21        2.18788   0.00004  -0.00090  -0.00164  -0.00177   2.18611
   A22        1.91074   0.00002   0.00001  -0.00171  -0.00090   1.90984
   A23        2.16765  -0.00002   0.00002   0.00033  -0.00138   2.16627
   A24        2.20480   0.00000  -0.00003   0.00139   0.00225   2.20705
   A25        1.86017   0.00000   0.00006   0.00098   0.00207   1.86223
   A26        2.20910   0.00024  -0.01873  -0.04442  -0.05321   2.15589
   A27        2.21391  -0.00024   0.01867   0.04347   0.05113   2.26504
   A28        1.94548  -0.00001  -0.00020  -0.00005  -0.00022   1.94526
   A29        1.94632   0.00001  -0.00049  -0.00096  -0.00200   1.94432
   A30        1.91611   0.00003  -0.00036   0.00263   0.00162   1.91773
   A31        1.89939  -0.00001   0.00051  -0.00151  -0.00040   1.89899
   A32        1.87764  -0.00003   0.00055  -0.00162  -0.00066   1.87697
   A33        1.87631   0.00000   0.00005   0.00151   0.00178   1.87809
   A34        1.97407  -0.00006   0.00010   0.00540   0.00846   1.98254
   A35        1.90913   0.00000   0.00008  -0.00128  -0.00113   1.90800
   A36        1.90811   0.00005  -0.00024  -0.00107  -0.00419   1.90393
   A37        1.90597   0.00003   0.00046  -0.00022  -0.00089   1.90508
   A38        1.90554   0.00001  -0.00025  -0.00213  -0.00270   1.90284
   A39        1.85737  -0.00004  -0.00017  -0.00108  -0.00007   1.85730
   A40        2.30857  -0.00010  -0.00036   0.00584   0.00986   2.31843
   A41        2.14817   0.00010   0.00064  -0.00527  -0.00800   2.14017
   A42        1.82645   0.00000  -0.00028  -0.00054  -0.00187   1.82458
   A43        1.91319   0.00000   0.00012   0.00079   0.00191   1.91510
   A44        2.23620   0.00000   0.00003   0.00099   0.00135   2.23755
   A45        2.13368   0.00001  -0.00019  -0.00161  -0.00316   2.13052
   A46        1.91353   0.00004  -0.00003  -0.00095  -0.00046   1.91307
   A47        2.18321  -0.00002   0.00015  -0.00014  -0.00128   2.18193
   A48        2.18644  -0.00002  -0.00012   0.00107   0.00171   2.18816
   A49        1.91056  -0.00007   0.00051   0.00329   0.00550   1.91606
   A50        2.16802   0.00003   0.00015  -0.00106  -0.00102   2.16700
   A51        2.20460   0.00005  -0.00066  -0.00223  -0.00448   2.20012
   A52        1.86105   0.00004  -0.00031  -0.00259  -0.00509   1.85596
   A53        2.16750  -0.00009  -0.00299  -0.00608  -0.00182   2.16568
   A54        2.25456   0.00005   0.00345   0.00851   0.00691   2.26147
   A55        1.94613  -0.00001   0.00032   0.00048   0.00088   1.94701
   A56        2.07871   0.00012  -0.00055  -0.00484  -0.00638   2.07233
   A57        2.24175  -0.00009   0.00013   0.00073   0.00227   2.24402
   A58        1.88501  -0.00015   0.00103   0.00186   0.03666   1.92167
   A59        1.88510  -0.00062  -0.00618  -0.01088   0.12432   2.00942
   A60        1.93681   0.00098   0.01000   0.02188   0.06522   2.00203
   A61        1.87547   0.00043   0.00356   0.00694   0.18952   2.06499
   A62        1.95030  -0.00060  -0.00729  -0.01803  -0.07432   1.87597
   A63        1.92864  -0.00005  -0.00133  -0.00203  -0.36755   1.56109
   A64        1.93285  -0.00061  -0.01670  -0.03557   0.02896   1.96181
   A65        1.90334  -0.00037  -0.01228  -0.02331  -0.04002   1.86333
   A66        1.94371  -0.00031   0.00281   0.00264  -0.32668   1.61703
   A67        1.86567  -0.00035   0.00067  -0.01257   0.00216   1.86783
   A68        1.91144   0.00033   0.00351   0.00723   0.10504   2.01648
   A69        1.90498   0.00132   0.02256   0.06240   0.21255   2.11753
   A70        1.89235   0.00055   0.00884   0.01540   0.08029   1.97263
   A71        1.90334   0.00096   0.01892   0.03380   0.16674   2.07009
   A72        1.97488   0.00070   0.04266   0.11231  -0.02935   1.94553
   A73        1.89130  -0.00082  -0.02853  -0.06345  -0.00237   1.88893
   A74        1.90838  -0.00069  -0.03140  -0.06707  -0.14443   1.76395
   A75        1.89200  -0.00077  -0.01274  -0.03794  -0.10197   1.79003
   A76        2.13955  -0.00010  -0.00534  -0.00422  -0.00867   2.13087
   A77        2.06537  -0.00008   0.00748   0.01400   0.00165   2.06702
   A78        2.07825   0.00018  -0.00199  -0.00942   0.00488   2.08313
   A79        2.10881   0.00003  -0.00095  -0.00150  -0.02785   2.08096
   A80        2.11778   0.00005  -0.00164  -0.00110   0.01748   2.13526
   A81        2.05651  -0.00008   0.00252   0.00266   0.01035   2.06686
   A82        1.92878   0.00013  -0.00023   0.00721  -0.00071   1.92807
   A83        1.92229  -0.00013   0.01779   0.04649   0.05652   1.97881
   A84        2.04614   0.00001  -0.02201  -0.08853  -0.09176   1.95438
   A85        1.90371  -0.00004  -0.01026  -0.02484  -0.03121   1.87250
   A86        2.02834   0.00003   0.01424   0.05533   0.06532   2.09366
   A87        1.60259  -0.00005   0.00254   0.01027   0.01175   1.61434
   A88        2.79751   0.00019   0.01125   0.07094   0.08216   2.87967
   A89        3.52403   0.00005   0.05303   0.11259   0.12868   3.65271
    D1       -1.01917   0.00014   0.00556   0.00541   0.00466  -1.01451
    D2        1.09235   0.00019   0.00249   0.00401  -0.00248   1.08988
    D3        3.12414   0.00002   0.00032  -0.00326  -0.00252   3.12162
    D4       -3.10291   0.00000   0.00315  -0.00240  -0.00018  -3.10310
    D5       -0.99139   0.00005   0.00009  -0.00379  -0.00731  -0.99871
    D6        1.04039  -0.00011  -0.00209  -0.01106  -0.00736   1.03303
    D7        1.10849  -0.00008   0.00202  -0.00724  -0.00163   1.10686
    D8       -3.06317  -0.00003  -0.00104  -0.00864  -0.00876  -3.07194
    D9       -1.03139  -0.00019  -0.00322  -0.01591  -0.00881  -1.04020
   D10        2.15274  -0.00004  -0.02653  -0.07857  -0.08760   2.06514
   D11       -0.98351   0.00000  -0.02427  -0.07187  -0.07932  -1.06283
   D12        0.02639  -0.00007  -0.02342  -0.07569  -0.08206  -0.05567
   D13       -3.10985  -0.00004  -0.02116  -0.06899  -0.07378   3.09955
   D14       -1.99123   0.00002  -0.02111  -0.07251  -0.07900  -2.07023
   D15        1.15571   0.00006  -0.01884  -0.06581  -0.07072   1.08499
   D16       -3.13507   0.00003   0.00460   0.00922   0.01326  -3.12180
   D17        0.02065  -0.00002   0.00426   0.01022   0.01230   0.03295
   D18        0.00189   0.00000   0.00265   0.00343   0.00610   0.00800
   D19       -3.12558  -0.00005   0.00230   0.00442   0.00514  -3.12043
   D20        3.13566  -0.00001  -0.00390  -0.00350  -0.00752   3.12815
   D21       -0.00028  -0.00002  -0.00217  -0.00668  -0.00809  -0.00836
   D22       -0.00184   0.00002  -0.00216   0.00164  -0.00115  -0.00298
   D23       -3.13778   0.00001  -0.00043  -0.00154  -0.00172  -3.13949
   D24       -0.00129  -0.00001  -0.00220  -0.00726  -0.00890  -0.01019
   D25       -3.13834   0.00003  -0.00443  -0.01422  -0.01970   3.12514
   D26        3.12714   0.00003  -0.00188  -0.00821  -0.00801   3.11914
   D27       -0.00991   0.00007  -0.00411  -0.01516  -0.01880  -0.02871
   D28        0.00110  -0.00003   0.00087  -0.00633  -0.00445  -0.00335
   D29       -3.14105  -0.00001   0.00163   0.00285   0.00448  -3.13657
   D30        3.13702  -0.00002  -0.00087  -0.00313  -0.00387   3.13315
   D31       -0.00513   0.00001  -0.00010   0.00605   0.00506  -0.00007
   D32        0.00010   0.00003   0.00080   0.00822   0.00807   0.00818
   D33        3.13714  -0.00001   0.00289   0.01490   0.01942  -3.12663
   D34       -3.14092   0.00000   0.00001  -0.00120  -0.00112   3.14115
   D35       -0.00388  -0.00004   0.00211   0.00548   0.01023   0.00635
   D36       -2.53106  -0.00023  -0.00704   0.04457   0.03145  -2.49962
   D37        1.64750  -0.00018  -0.00567   0.04064   0.03369   1.68119
   D38       -0.15212  -0.00004  -0.00890   0.04342   0.03497  -0.11715
   D39        0.61596  -0.00018  -0.00963   0.03642   0.01821   0.63417
   D40       -1.48866  -0.00013  -0.00825   0.03249   0.02046  -1.46820
   D41        2.99490   0.00001  -0.01149   0.03527   0.02174   3.01664
   D42       -1.06102  -0.00001   0.00026   0.00609   0.00586  -1.05516
   D43        3.09366  -0.00001  -0.00046   0.00362   0.00203   3.09570
   D44        1.06620   0.00000  -0.00017   0.00624   0.00510   1.07131
   D45        1.06577  -0.00002   0.00043   0.00343   0.00377   1.06954
   D46       -1.06273  -0.00001  -0.00029   0.00096  -0.00006  -1.06279
   D47       -3.09019   0.00000   0.00000   0.00359   0.00301  -3.08718
   D48       -3.13977   0.00001  -0.00006   0.00642   0.00577  -3.13400
   D49        1.01491   0.00001  -0.00078   0.00395   0.00195   1.01685
   D50       -1.01255   0.00002  -0.00049   0.00658   0.00502  -1.00754
   D51       -0.03485   0.00000  -0.01548   0.04363   0.02113  -0.01372
   D52        3.10966  -0.00007  -0.01071   0.03023   0.01277   3.12243
   D53        2.09542  -0.00002  -0.01497   0.04549   0.02481   2.12022
   D54       -1.04326  -0.00009  -0.01020   0.03209   0.01644  -1.02682
   D55       -2.16352  -0.00004  -0.01506   0.04289   0.02273  -2.14079
   D56        0.98099  -0.00011  -0.01029   0.02949   0.01437   0.99536
   D57       -3.13932  -0.00011   0.00471  -0.01463  -0.01138   3.13248
   D58       -0.01349  -0.00003   0.00167  -0.00282  -0.00161  -0.01510
   D59       -0.00025  -0.00004   0.00058  -0.00304  -0.00412  -0.00437
   D60        3.12557   0.00003  -0.00246   0.00877   0.00566   3.13123
   D61        3.13978   0.00006  -0.00327   0.01063   0.00892  -3.13449
   D62       -0.00468   0.00005  -0.00288   0.00561   0.00336  -0.00132
   D63        0.00042   0.00001   0.00038   0.00037   0.00256   0.00298
   D64        3.13915  -0.00001   0.00077  -0.00465  -0.00300   3.13615
   D65        0.00000   0.00006  -0.00134   0.00463   0.00422   0.00422
   D66        3.12938   0.00006   0.00950  -0.00820   0.00458   3.13396
   D67       -3.12693  -0.00001   0.00149  -0.00638  -0.00489  -3.13182
   D68        0.00245  -0.00001   0.01233  -0.01921  -0.00453  -0.00208
   D69       -0.00044   0.00003  -0.00125   0.00255   0.00000  -0.00044
   D70        3.14100  -0.00002   0.00066  -0.00355  -0.00405   3.13695
   D71       -3.13916   0.00005  -0.00164   0.00759   0.00559  -3.13358
   D72        0.00228  -0.00001   0.00028   0.00149   0.00154   0.00381
   D73        0.00027  -0.00006   0.00156  -0.00434  -0.00254  -0.00227
   D74       -3.12829  -0.00006  -0.00992   0.00950  -0.00284  -3.13113
   D75       -3.14116   0.00000  -0.00040   0.00192   0.00161  -3.13956
   D76        0.01346   0.00000  -0.01188   0.01575   0.00130   0.01477
   D77        0.52885   0.00003  -0.01595  -0.03029  -0.04108   0.48776
   D78        2.64453  -0.00008  -0.00066   0.01584   0.00809   2.65262
   D79       -1.85859  -0.00015   0.00305   0.03924   0.03293  -1.82566
   D80       -2.62784   0.00003  -0.00261  -0.04626  -0.04074  -2.66858
   D81       -0.51216  -0.00007   0.01268  -0.00013   0.00844  -0.50373
   D82        1.26791  -0.00015   0.01639   0.02326   0.03328   1.30118
   D83       -2.07187  -0.00002   0.00923   0.00817   0.01140  -2.06048
   D84        2.09168  -0.00006   0.00486  -0.01408  -0.00255   2.08913
   D85        0.02178  -0.00006  -0.00930  -0.07257  -0.07036  -0.04858
   D86        0.85728   0.00012   0.00859  -0.01488  -0.00815   0.84912
   D87       -1.26235   0.00008   0.00422  -0.03713  -0.02210  -1.28445
   D88        2.95093   0.00008  -0.00994  -0.09562  -0.08991   2.86102
   D89        3.07349  -0.00029   0.04240   0.07666   0.06235   3.13584
   D90        1.02517   0.00071   0.05896   0.12689   0.06775   1.09292
   D91       -1.07818  -0.00050   0.03713   0.06283   0.00895  -1.06923
   D92       -1.10463  -0.00022   0.04568   0.08184   0.10045  -1.00417
   D93        3.13024   0.00078   0.06223   0.13208   0.10586  -3.04709
   D94        1.02689  -0.00043   0.04041   0.06801   0.04706   1.07395
   D95        0.98279  -0.00011   0.04447   0.07739   0.10082   1.08361
   D96       -1.06553   0.00089   0.06103   0.12763   0.10622  -0.95931
   D97        3.11430  -0.00032   0.03920   0.06356   0.04743  -3.12146
   D98        1.00675   0.00039   0.09766   0.26240   0.31390   1.32065
   D99       -1.04922   0.00053   0.11621   0.31071   0.13174  -0.91748
   D100       3.12689   0.00037   0.09175   0.26147   0.16657  -2.98973
   D101      -3.13260  -0.00035   0.08081   0.22410   0.20197  -2.93063
   D102       1.09462  -0.00022   0.09936   0.27241   0.01981   1.11443
   D103      -1.01246  -0.00037   0.07490   0.22316   0.05463  -0.95783
   D104      -1.09564   0.00018   0.09639   0.24874   0.47067  -0.62497
   D105       3.13158   0.00031   0.11493   0.29704   0.28851  -2.86309
   D106       1.02450   0.00016   0.09047   0.24780   0.32334   1.34784
   D107       2.03948   0.00009   0.44746   1.19800   1.30121  -2.94250
   D108      -1.09650   0.00024   0.42694   1.12249   1.22453   0.12803
   D109      -2.13262   0.00078   0.46506   1.24485   1.29050  -0.84212
   D110       1.01458   0.00092   0.44454   1.16934   1.21382   2.22840
   D111      -0.07403  -0.00104   0.40514   1.10919   1.18184   1.10781
   D112       3.07317  -0.00090   0.38463   1.03368   1.10516  -2.10485
   D113      -0.71999  -0.00006  -0.00732  -0.05817  -0.03833  -0.75832
   D114       1.46525   0.00021  -0.01941  -0.07595  -0.06924   1.39601
   D115      -2.78235   0.00015  -0.01379  -0.05440  -0.04439  -2.82674
   D116       2.55360  -0.00034  -0.01799  -0.09253  -0.08183   2.47176
   D117      -1.54435  -0.00006  -0.03008  -0.11031  -0.11274  -1.65709
   D118       0.49124  -0.00013  -0.02446  -0.08877  -0.08789   0.40334
   D119      -3.13241  -0.00027   0.02751   0.10988   0.11062  -3.02179
   D120       0.02320  -0.00028   0.03370   0.10538   0.11249   0.13569
   D121       0.01459  -0.00013   0.00775   0.03707   0.03613   0.05072
   D122      -3.11299  -0.00014   0.01394   0.03258   0.03801  -3.07498
         Item               Value     Threshold  Converged?
 Maximum Force            0.002829     0.000450     NO 
 RMS     Force            0.000320     0.000300     NO 
 Maximum Displacement     3.706969     0.001800     NO 
 RMS     Displacement     0.633270     0.001200     NO 
 Predicted change in Energy=-1.008402D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062079    3.307748    1.827583
      2          6           0       -4.090618    2.795189    0.350380
      3          6           0       -2.724408    2.479571   -0.189729
      4          6           0       -2.158113    1.302073   -0.652919
      5          7           0       -1.702631    3.436832   -0.303505
      6          6           0       -0.579849    2.849796   -0.808333
      7          7           0       -0.818799    1.539005   -1.029014
      8          6           0        4.112011    2.286930    2.563084
      9          6           0        4.891099    1.598866    1.422178
     10          6           0        4.004512    1.046298    0.332896
     11          6           0        2.625448    1.020957    0.158483
     12          7           0        4.515455    0.403087   -0.804985
     13          6           0        3.486168    0.019403   -1.615337
     14          7           0        2.310503    0.380982   -1.062132
     15          1           0       -3.590966    2.571980    2.502416
     16          1           0       -5.083517    3.483573    2.179746
     17          1           0       -3.517491    4.265416    1.925218
     18          1           0       -4.701997    1.879188    0.287220
     19          1           0       -4.585513    3.542619   -0.297092
     20          1           0       -2.621737    0.331402   -0.746330
     21          1           0       -1.786806    4.416068   -0.044375
     22          1           0        0.348177    3.371749   -0.987355
     23          1           0        3.525109    3.137001    2.192650
     24          1           0        3.437282    1.584439    3.067443
     25          1           0        4.811475    2.670587    3.312954
     26          1           0        5.501735    0.784495    1.838159
     27          1           0        5.594172    2.320216    0.980745
     28          1           0        1.863910    1.405778    0.815434
     29          1           0        5.501731    0.254502   -0.996932
     30          1           0        3.614314   -0.491648   -2.555538
     31          8           0        0.509151    0.039055   -3.805619
     32          1           0        0.212284   -0.769796   -4.267453
     33          1           0        0.648591    0.778625   -4.430025
     34          6           0       -2.877904   -3.551916    2.497947
     35          1           0       -1.748915   -2.735474    3.465845
     36          1           0       -4.069915   -2.487551    1.978131
     37          1           0       -3.297175   -4.890932    3.005734
     38          6           0       -2.247636   -4.270395    1.170413
     39          1           0       -3.358238   -5.030747    0.302551
     40          1           0       -1.243913   -5.353487    1.678251
     41          6           0       -1.601729   -2.513914    0.411435
     42          1           0       -0.367471   -1.990239    1.103520
     43          1           0       -2.505623   -1.471450    0.290105
     44          6           0       -1.088117   -2.677649   -1.021247
     45          8           0       -0.413784   -1.717582   -1.642861
     46          7           0       -1.261946   -3.875566   -1.637662
     47          1           0       -0.833669   -4.033136   -2.548881
     48          1           0       -1.833604   -4.643201   -1.217103
     49         30           0        0.418117    0.094890   -1.742228
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.563860   0.000000
     3  C    2.558278   1.502618   0.000000
     4  C    3.714930   2.640185   1.386267   0.000000
     5  N    3.182011   2.557685   1.404750   2.210599   0.000000
     6  C    4.391320   3.697444   2.262492   2.215968   1.363856
     7  N    4.669846   3.766367   2.284821   1.411150   2.215687
     8  C    8.270356   8.511023   7.372362   7.115270   6.584047
     9  C    9.123816   9.124208   7.833890   7.354284   7.059276
    10  C    8.509885   8.281911   6.899694   6.246215   6.220221
    11  C    7.262115   6.949119   5.556057   4.860026   4.978168
    12  N    9.430883   9.006747   7.556847   6.735563   6.936835
    13  C    8.924289   8.305221   6.830522   5.867657   6.350068
    14  N    7.584603   6.985551   5.524083   4.580873   5.100881
    15  H    1.103948   2.220526   2.829683   3.690782   3.490985
    16  H    1.094655   2.192329   3.491107   4.619624   4.195130
    17  H    1.106001   2.229385   2.879448   4.156452   2.991233
    18  H    2.196132   1.103101   2.121037   2.772773   3.430948
    19  H    2.200771   1.105800   2.145999   3.322489   2.884829
    20  H    4.190256   3.070933   2.221480   1.079757   3.268722
    21  H    3.147930   2.844403   2.156443   3.194551   1.016433
    22  H    5.232431   4.671708   3.297419   3.267552   2.162800
    23  H    7.597884   7.842836   6.720447   6.615378   5.800858
    24  H    7.794066   8.094295   7.026867   6.725271   6.419763
    25  H    9.019549   9.382943   8.312329   8.134871   7.489959
    26  H    9.891079   9.913102   8.640315   8.071346   7.970227
    27  H    9.743487   9.716898   8.402034   7.987703   7.492628
    28  H    6.305496   6.132140   4.818304   4.282929   4.254107
    29  H   10.429125  10.014164   8.559899   7.738795   7.906383
    30  H    9.621547   8.866433   7.389492   6.337059   6.983876
    31  O    7.956975   6.784281   5.430164   4.318452   5.357394
    32  H    8.487991   7.249031   5.984177   4.793358   6.088966
    33  H    8.230707   7.027012   5.678948   4.734778   5.442654
    34  C    6.993329   6.809439   6.604998   5.831575   7.620499
    35  H    6.674965   6.765938   6.442941   5.782166   7.232393
    36  H    5.797259   5.527870   5.584112   4.993863   6.775560
    37  H    8.318141   8.170490   8.053779   7.282617   9.101939
    38  C    7.819995   7.347892   6.902125   5.863869   7.865801
    39  H    8.505975   7.860276   7.553076   6.515968   8.649176
    40  H    9.109410   8.733149   8.187674   7.111019   9.022610
    41  C    6.476923   5.863861   5.153319   4.000521   5.994389
    42  H    6.499466   6.109776   5.216018   4.138937   5.763287
    43  H    5.256152   4.551928   3.986060   2.949998   5.008833
    44  C    7.265346   6.391269   5.474102   4.137481   6.187056
    45  O    7.113928   6.152821   5.006662   3.625050   5.479324
    46  N    8.452731   7.513498   6.680050   5.346100   7.446163
    47  H    9.135898   8.101817   7.180240   5.814919   7.848390
    48  H    8.800784   7.929738   7.251407   5.980794   8.132573
    49  Zn   6.567965   5.656793   4.239389   3.046448   4.211422
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350545   0.000000
     8  C    5.804896   6.146174   0.000000
     9  C    6.039145   6.214086   1.543397   0.000000
    10  C    5.056815   5.036059   2.554302   1.509272   0.000000
    11  C    3.814880   3.679859   3.097525   2.657833   1.390281
    12  N    5.652302   5.458458   3.880144   2.555631   1.403409
    13  C    5.019449   4.602793   4.795055   3.700680   2.262477
    14  N    3.809671   3.336862   4.474400   3.783452   2.293123
    15  H    4.483868   4.606837   7.708489   8.605771   8.045236
    16  H    5.441812   5.680256   9.280983  10.179341   9.588715
    17  H    4.255117   4.841874   7.907628   8.835605   8.335391
    18  H    4.374291   4.114295   9.112220   9.664067   8.746376
    19  H    4.097160   4.328777   9.241445   9.825489   8.967555
    20  H    3.242754   2.188332   7.753688   7.921590   6.751517
    21  H    2.119807   3.191244   6.791769   7.394716   6.710965
    22  H    1.079684   2.173137   5.286671   5.439402   4.529853
    23  H    5.093041   5.639349   1.097405   2.196683   2.838936
    24  H    5.723645   5.907390   1.096874   2.195606   2.844133
    25  H    6.788483   7.199525   1.094873   2.174846   3.488588
    26  H    6.946586   6.981341   2.171211   1.099599   2.139167
    27  H    6.449790   6.765769   2.168341   1.099783   2.137661
    28  H    3.270133   3.258323   2.980716   3.093427   2.223566
    29  H    6.614887   6.449812   4.328486   2.834127   2.153380
    30  H    5.639945   5.109435   5.845382   4.671473   3.295540
    31  O    4.250871   3.423862   7.654666   6.997452   5.509936
    32  H    5.068967   4.108671   8.438464   7.737814   6.232367
    33  H    4.349192   3.781308   7.948197   7.274610   5.832605
    34  C    7.562702   6.526626   9.107979   9.383242   8.555622
    35  H    7.129555   6.272164   7.771099   8.188581   7.564330
    36  H    6.959326   5.985468   9.491141   9.864464   8.966117
    37  H    9.047090   7.985338  10.325391  10.567543   9.783118
    38  C    7.575887   6.374024   9.240301   9.245169   8.249728
    39  H    8.429500   7.168226  10.698740  10.642222   9.546805
    40  H    8.597554   7.417308   9.372557   9.275730   8.385297
    41  C    5.594770   4.371959   7.766886   7.751991   6.641627
    42  H    5.208284   4.148128   6.363196   6.374619   5.378537
    43  H    4.856783   3.694359   7.942603   8.088258   6.980168
    44  C    5.554846   4.225253   8.033418   7.746607   6.452624
    45  O    4.645961   3.338593   7.362670   6.966712   5.573508
    46  N    6.810546   5.466663   9.192499   8.785897   7.472846
    47  H    7.104131   5.775722   9.514997   8.958890   7.583751
    48  H    7.608153   6.267765   9.882655   9.547295   8.297982
    49  Zn   3.075322   2.030789   6.081580   5.681811   4.251300
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209561   0.000000
    13  C    2.211421   1.365033   0.000000
    14  N    1.413739   2.220006   1.348689   0.000000
    15  H    6.822280   9.019815   8.576559   7.234211   0.000000
    16  H    8.341350  10.513719   9.992128   8.649126   1.778434
    17  H    7.168233   9.322007   8.922745   7.614368   1.790610
    18  H    7.378657   9.398575   8.609563   7.296611   2.573217
    19  H    7.652731   9.640656   8.905215   7.624715   3.125462
    20  H    5.369089   7.137792   6.177298   4.942588   4.063736
    21  H    5.570988   7.510062   7.042928   5.840008   3.625162
    22  H    3.467727   5.119806   4.634606   3.577849   5.323062
    23  H    3.069995   4.176229   4.921555   4.434469   7.145189
    24  H    3.072236   4.189720   4.937626   4.446496   7.119745
    25  H    4.177401   4.710266   5.750935   5.535208   8.442021
    26  H    3.339200   2.846828   4.071180   4.331105   9.290509
    27  H    3.343279   2.833346   4.059195   4.326252   9.313734
    28  H    1.076852   3.265247   3.234563   2.185156   5.827660
    29  H    3.193030   1.015707   2.121365   3.194399  10.014653
    30  H    3.260635   2.162647   1.077763   2.166026   9.321201
    31  O    4.599668   5.018644   3.695991   3.299773   7.938386
    32  H    5.349679   5.646381   4.286592   4.000112   8.453597
    33  H    5.002109   5.313622   4.068259   3.776610   8.321581
    34  C    7.528024   9.011835   8.377042   7.420337   6.165272
    35  H    6.647140   8.205662   7.798323   6.833282   5.700036
    36  H    7.774872   9.476819   8.734542   7.627674   5.109121
    37  H    8.839386  10.177692   9.564488   8.705553   7.485633
    38  C    7.264252   8.454764   7.683702   6.884489   7.099075
    39  H    8.511662   9.630589   8.719416   7.955111   7.918020
    40  H    7.610203   8.513221   7.879679   7.282012   8.306680
    41  C    5.516187   6.885384   6.034251   5.085015   5.847699
    42  H    4.349479   5.763104   5.126536   4.181421   5.758618
    43  H    5.705901   7.349057   6.461803   5.334333   4.735148
    44  C    5.372338   6.398259   5.343324   4.572473   6.799931
    45  O    4.470052   5.431084   4.269368   3.487543   6.758561
    46  N    6.504914   7.237305   6.141325   5.586754   8.008460
    47  H    6.696205   7.164801   5.996296   5.619668   8.760471
    48  H    7.338806   8.120678   7.085086   6.514603   8.305539
    49  Zn   3.056569   4.214450   3.071602   2.031134   6.342376
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.768757   0.000000
    18  H    2.510232   3.127327   0.000000
    19  H    2.527098   2.569391   1.766916   0.000000
    20  H    4.955650   4.839009   2.791299   3.790798   0.000000
    21  H    4.084674   2.626264   3.878666   2.942709   4.227806
    22  H    6.288588   4.921901   5.418168   4.984673   4.257017
    23  H    8.615609   7.137440   8.538034   8.493853   7.368358
    24  H    8.774892   7.540635   8.606067   8.917388   7.268196
    25  H    9.992797   8.593077  10.014367  10.104270   8.786479
    26  H   10.929285   9.668031  10.378820  10.673290   8.536724
    27  H   10.807592   9.364733  10.328920  10.332141   8.627823
    28  H    7.378708   6.194242   6.604110   6.884684   4.869745
    29  H   11.513716  10.294306  10.411758  10.632685   8.127695
    30  H   10.671344   9.673132   9.102921   9.413451   6.545149
    31  O    8.886351   8.180370   6.877026   7.109172   4.387160
    32  H    9.364990   8.809867   7.205021   7.574929   4.652162
    33  H    9.157668   8.360805   7.217509   7.219186   4.946176
    34  C    7.379979   7.864336   6.140972   7.814129   5.066668
    35  H    7.172877   7.383350   6.333992   7.849869   5.282988
    36  H    6.059898   6.775732   4.725159   6.465713   4.179283
    37  H    8.602652   9.222514   7.429561   9.148403   6.465832
    38  C    8.317752   8.662698   6.679917   8.286280   4.999039
    39  H    8.887863   9.438065   7.039399   8.681497   5.513188
    40  H    9.648196   9.887034   8.136640   9.706131   6.332058
    41  C    7.156789   7.205622   5.378331   6.788709   3.236767
    42  H    7.304928   7.052023   5.867447   7.096909   3.727422
    43  H    5.896486   6.050546   4.006351   5.460004   2.082777
    44  C    8.010633   7.923993   5.961291   7.172721   3.388504
    45  O    7.966853   7.626300   5.920367   6.847199   3.142795
    46  N    9.128742   9.168270   6.975408   8.238489   4.510220
    47  H    9.844899   9.802368   7.613344   8.748655   5.049314
    48  H    9.388555   9.595473   7.282323   8.684876   5.058602
    49  Zn   7.558640   6.806795   5.789469   6.245924   3.207563
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556945   0.000000
    23  H    5.903959   4.501159   0.000000
    24  H    6.707655   5.401706   1.784216   0.000000
    25  H    7.606292   6.237412   1.768435   1.768728   0.000000
    26  H    8.357936   6.421571   3.093057   2.532393   2.491750
    27  H    7.740950   5.700842   2.533155   3.089960   2.484868
    28  H    4.809246   3.067986   2.766485   2.752992   4.065155
    29  H    8.446820   6.022992   4.731730   4.748665   4.988890
    30  H    7.717753   5.296479   5.976650   5.996616   6.772896
    31  O    6.211007   4.367536   7.394086   7.628967   8.724048
    32  H    6.980253   5.284875   8.244441   8.351271   9.510592
    33  H    6.196457   4.320477   7.595797   8.039787   8.992377
    34  C    8.434611   8.395956   9.264631   8.160150   9.925237
    35  H    7.966657   7.843912   7.995143   6.761435   8.502211
    36  H    7.547388   7.914863   9.453359   8.609629  10.356989
    37  H    9.909825   9.874475  10.566569   9.342760  11.091491
    38  C    8.783092   8.354435   9.446644   8.378311  10.129105
    39  H    9.582905   9.273798  10.847353   9.878483  11.623996
    40  H    9.935108   9.261207   9.751747   8.484000  10.184584
    41  C    6.947421   6.356082   7.835179   7.017300   8.742256
    42  H    6.661302   5.799554   6.528934   5.577765   7.309335
    43  H    5.940660   5.764778   7.824783   7.236725   8.934988
    44  C    7.194669   6.217661   8.088334   7.440566   9.066097
    45  O    6.485523   5.187636   7.334371   6.922501   8.433235
    46  N    8.459623   7.452448   9.314681   8.604209  10.210150
    47  H    8.863975   7.659468   9.638046   9.018939  10.543655
    48  H    9.134978   8.309776  10.043593   9.215372  10.870602
    49  Zn   5.139744   3.363411   5.864394   5.870865   7.175701
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761291   0.000000
    28  H    3.829586   3.844266   0.000000
    29  H    2.884204   2.861280   4.224197   0.000000
    30  H    4.949290   4.932719   4.245891   2.558972   0.000000
    31  O    7.571908   7.346456   5.005740   5.732451   3.389157
    32  H    8.226336   8.127513   5.770332   6.302677   3.818616
    33  H    7.927369   7.490775   5.420809   5.967730   3.731328
    34  C    9.458230  10.419209   7.063595   9.844860   8.777918
    35  H    8.222619   9.255088   6.101405   9.023757   8.369948
    36  H   10.116440  10.839926   7.191673  10.391643   9.142492
    37  H   10.535394  11.625717   8.431060  10.950688   9.902027
    38  C    9.276343  10.245296   7.017817   9.231725   7.907218
    39  H   10.708607  11.603545   8.304381  10.398152   8.797078
    40  H    9.121631  10.302022   7.489371   9.171143   8.072473
    41  C    7.960793   8.687572   5.247652   7.752855   6.332424
    42  H    6.533484   7.357737   4.073694   6.625578   5.611514
    43  H    8.461887   8.969972   5.258063   8.291748   6.819921
    44  C    7.974258   8.581353   5.363044   7.212780   5.407911
    45  O    7.305563   7.699523   4.581100   6.268944   4.308303
    46  N    8.918793   9.604693   6.609179   7.950806   6.005939
    47  H    9.088070   9.702602   6.940989   7.805746   5.685660
    48  H    9.622978  10.415929   7.375158   8.822874   6.979012
    49  Zn   6.256029   6.257652   3.217201   5.140435   3.349803
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977579   0.000000
    33  H    0.977901   1.616911   0.000000
    34  C    8.006382   7.941038   8.898683   0.000000
    35  H    8.103768   8.216695   8.968929   1.696473   0.000000
    36  H    7.797650   7.765000   8.602132   1.680468   2.767995
    37  H    9.229703   9.066383  10.149062   1.492180   2.693476
    38  C    7.136675   6.919232   8.077477   1.635786   2.806014
    39  H    7.585292   7.196476   8.497103   2.690247   4.226657
    40  H    7.888319   7.647361   8.859764   2.566609   3.210064
    41  C    5.362556   5.312681   6.272519   2.656991   3.065970
    42  H    5.383878   5.538316   6.270496   3.268874   2.836255
    43  H    5.305228   5.352632   6.106679   3.056387   3.500812
    44  C    4.205291   3.983566   5.155749   4.043811   4.535856
    45  O    2.935150   2.859850   3.889470   5.155866   5.377504
    46  N    4.812596   4.328390   5.754037   4.451891   5.251926
    47  H    4.468254   3.833653   5.374834   5.466346   6.220814
    48  H    5.840586   5.337936   6.773504   4.010369   5.057331
    49  Zn   2.066152   2.677089   2.782960   6.491690   6.311182
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.725680   0.000000
    38  C    2.674256   2.203407   0.000000
    39  H    3.127603   2.707485   1.601486   0.000000
    40  H    4.036063   2.488383   1.561553   2.543046   0.000000
    41  C    2.923555   3.905783   2.019522   3.071097   3.129861
    42  H    3.836712   4.540441   2.956113   4.339462   3.522769
    43  H    2.515732   4.437798   2.945436   3.660014   4.311504
    44  C    4.233619   5.098543   2.946981   3.527459   3.804165
    45  O    5.203050   6.324043   4.218338   4.840609   4.993867
    46  N    4.783852   5.170517   3.002126   3.081122   3.630407
    47  H    5.775462   6.136646   3.986068   3.936921   4.447502
    48  H    4.456168   4.476132   2.451660   2.187247   3.038967
    49  Zn   6.375932   7.823360   5.886037   6.686863   6.644309
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.508843   0.000000
    43  H    1.385090   2.345736   0.000000
    44  C    1.530747   2.346593   2.276814   0.000000
    45  O    2.503096   2.760270   2.858798   1.327726   0.000000
    46  N    2.483616   3.445086   3.323069   1.358377   2.318685
    47  H    3.414883   4.210796   4.173428   2.058095   2.521699
    48  H    2.690682   3.817466   3.575372   2.111280   3.279696
    49  Zn   3.940038   3.614304   3.889994   3.236592   1.996744
                   46         47         48         49
    46  N    0.000000
    47  H    1.019102   0.000000
    48  H    1.045431   1.773607   0.000000
    49  Zn   4.312547   4.388423   5.272145   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.048672   -4.560134    1.215217
      2          6           0        3.156346   -3.805236   -0.150138
      3          6           0        1.931417   -2.997651   -0.474510
      4          6           0        1.739826   -1.638611   -0.669546
      5          7           0        0.655815   -3.564796   -0.631058
      6          6           0       -0.251132   -2.583144   -0.902920
      7          7           0        0.375546   -1.387060   -0.928020
      8          6           0       -4.336589   -1.302858    3.017122
      9          6           0       -4.920744   -0.207122    2.100498
     10          6           0       -3.966168    0.253848    1.026163
     11          6           0       -2.660797   -0.101360    0.705675
     12          7           0       -4.310149    1.226881    0.075143
     13          6           0       -3.258240    1.433630   -0.769876
     14          7           0       -2.227628    0.637560   -0.419056
     15          1           0        2.870430   -3.861499    2.051184
     16          1           0        3.980581   -5.097766    1.417123
     17          1           0        2.236697   -5.311085    1.212514
     18          1           0        4.020393   -3.119842   -0.128030
     19          1           0        3.354951   -4.527152   -0.963887
     20          1           0        2.479391   -0.852105   -0.651515
     21          1           0        0.441735   -4.555055   -0.549243
     22          1           0       -1.304536   -2.758929   -1.061530
     23          1           0       -4.067961   -2.201557    2.447494
     24          1           0       -3.448701   -0.945218    3.552735
     25          1           0       -5.079221   -1.596585    3.766101
     26          1           0       -5.220608    0.656541    2.711468
     27          1           0       -5.837992   -0.586025    1.626567
     28          1           0       -2.024297   -0.815263    1.200470
     29          1           0       -5.208564    1.697692    0.021767
     30          1           0       -3.270235    2.130597   -1.591866
     31          8           0       -0.562631    0.946535   -3.251162
     32          1           0       -0.052090    1.702611   -3.602387
     33          1           0       -0.961444    0.417252   -3.970257
     34          6           0        4.120501    2.076029    3.143733
     35          1           0        2.846590    1.464313    4.082335
     36          1           0        4.887033    0.824827    2.324652
     37          1           0        4.966681    3.104312    3.816945
     38          6           0        3.676765    3.191610    2.032708
     39          1           0        4.921067    3.737145    1.184851
     40          1           0        3.093908    4.406305    2.822165
     41          6           0        2.470804    1.889310    1.069308
     42          1           0        1.174167    1.635800    1.798055
     43          1           0        2.992918    0.668033    0.676426
     44          6           0        1.957409    2.471779   -0.249912
     45          8           0        0.982489    1.895864   -0.943244
     46          7           0        2.465285    3.658036   -0.674231
     47          1           0        2.059266    4.108826   -1.493075
     48          1           0        3.271412    4.123521   -0.198405
     49         30           0       -0.381364    0.469874   -1.248933
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1965924      0.1503185      0.1195620
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1888.1301138930 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12274 LenP2D=   46867.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.997884    0.025549   -0.008806    0.059142 Ang=   7.46 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.56478410     A.U. after   15 cycles
            NFock= 15  Conv=0.37D-08     -V/T= 1.9616
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12274 LenP2D=   46867.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.003557965   -0.000043449    0.002604421
      3        6           0.000324322    0.000164975   -0.001007352
      4        6           0.000615691    0.002978872    0.000438610
      5        7          -0.000212756    0.000315441    0.000349469
      6        6          -0.000075597   -0.001508903    0.000908294
      7        7          -0.001720677   -0.000215955   -0.001186214
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000881895    0.000027966   -0.000769116
     10        6          -0.003595566    0.000355312    0.000904235
     11        6           0.003267454    0.000554337    0.000216163
     12        7          -0.001525388   -0.000282285   -0.001588496
     13        6           0.000962771   -0.000455886   -0.001060332
     14        7           0.002504192    0.000676840    0.002806400
     15        1          -0.001909279    0.003109696   -0.003594346
     16        1          -0.000309412   -0.000219981   -0.000338583
     17        1          -0.002118446   -0.004567152   -0.000917955
     18        1           0.002310491    0.004263953    0.000757794
     19        1           0.001866128   -0.002476577    0.003231907
     20        1           0.000808878    0.002447646   -0.000610332
     21        1          -0.000172993   -0.001619436   -0.000475153
     22        1          -0.000661885   -0.000603870   -0.000166644
     23        1           0.000074393   -0.000086494    0.000088225
     24        1          -0.000108789    0.000115224    0.000144423
     25        1          -0.000076154   -0.000271010   -0.000327698
     26        1          -0.000068818   -0.000112759   -0.000080875
     27        1           0.000096228   -0.000245560   -0.000309033
     28        1          -0.000133033    0.000082672    0.000491571
     29        1          -0.000818736   -0.000168448   -0.000070678
     30        1           0.000294876   -0.000380754   -0.000278310
     31        8          -0.001020900    0.000626927   -0.000820797
     32        1           0.000096170    0.000309656    0.000075923
     33        1           0.000318479   -0.001124255    0.000883085
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.060195908   -0.045152508   -0.050378486
     36        1           0.059927166   -0.057949731    0.034225699
     37        1           0.011465314    0.088760588   -0.007344908
     38        6           0.000763160    0.017634387    0.016020758
     39        1           0.060775606    0.045251522    0.045583369
     40        1          -0.050629829    0.066220719   -0.037554269
     41        6           0.020561039    0.026135882    0.004375083
     42        1          -0.078405158   -0.032643060   -0.033951603
     43        1           0.050833543   -0.069552470    0.021026041
     44        6           0.017615185    0.001547069   -0.007788236
     45        8          -0.016444272   -0.020990581    0.009946094
     46        7          -0.006949712    0.001850101    0.007212593
     47        1          -0.003279674    0.000096533    0.001270528
     48        1           0.015408442    0.020377580   -0.006341170
     49       30           0.000059830   -0.002612746    0.002011219
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.088760588 RMS     0.020318604

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.091039202 RMS     0.016835546
 Search for a local minimum.
 Step number  62 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   45   47   62   46
 DE=  5.27D-01 DEPred=-1.01D+00 R=-5.22D-01
 Trust test=-5.22D-01 RLast= 3.51D+00 DXMaxT set to 3.75D-01
 ITU= -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0
 ITU= -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.99955.
 Iteration  1 RMS(Cart)=  0.13861911 RMS(Int)=  0.16650883
 Iteration  2 RMS(Cart)=  0.12272657 RMS(Int)=  0.12589038
 Iteration  3 RMS(Cart)=  0.12956426 RMS(Int)=  0.08660052
 Iteration  4 RMS(Cart)=  0.11994198 RMS(Int)=  0.05306962
 Iteration  5 RMS(Cart)=  0.06182627 RMS(Int)=  0.02775380
 Iteration  6 RMS(Cart)=  0.01927080 RMS(Int)=  0.00955960
 Iteration  7 RMS(Cart)=  0.00955968 RMS(Int)=  0.00001266
 Iteration  8 RMS(Cart)=  0.00000110 RMS(Int)=  0.00001261
 Iteration  9 RMS(Cart)=  0.00000232 RMS(Int)=  0.00001281
 Iteration 10 RMS(Cart)=  0.00000000 RMS(Int)=  0.00001281
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00370   0.00003   0.00000   0.00000  -7.67622
    Y1        6.25074   0.00138  -0.00003   0.00000   0.00000   6.25074
    Z1        3.45363   0.00129   0.00001   0.00000   0.00000   3.45363
    X8        7.77058   0.00062   0.00002   0.00000   0.00000   7.77058
    Y8        4.32167   0.00022   0.00004   0.00000   0.00000   4.32167
    Z8        4.84353   0.00046   0.00000   0.00000   0.00000   4.84353
   X34       -5.43845   0.01916  -0.00005   0.00000   0.00000  -5.43845
   Y34       -6.71215   0.03901  -0.00001   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.00314   0.00000   0.00000   0.00000   4.72044
    R1        2.95527  -0.00682  -0.02411   0.00000  -0.02410   2.93117
    R2        2.08616  -0.00508  -0.01510   0.00000  -0.01506   2.07110
    R3        2.06860   0.00014   0.00064   0.00000   0.00060   2.06920
    R4        2.09004  -0.00508  -0.01474   0.00000  -0.01475   2.07529
    R5        2.83954  -0.00010   0.00089   0.00000   0.00089   2.84042
    R6        2.08456  -0.00486  -0.01450   0.00000  -0.01450   2.07006
    R7        2.08966  -0.00440  -0.01245   0.00000  -0.01245   2.07721
    R8        2.61966  -0.00275  -0.00186   0.00000  -0.00186   2.61781
    R9        2.65459  -0.00131  -0.00255   0.00000  -0.00255   2.65204
   R10        2.66669  -0.00212  -0.00245   0.00000  -0.00245   2.66424
   R11        2.04044  -0.00249  -0.00366   0.00000  -0.00366   2.03678
   R12        2.57731   0.00037  -0.00211   0.00000  -0.00211   2.57520
   R13        1.92078  -0.00167  -0.00358   0.00000  -0.00358   1.91720
   R14        2.55216  -0.00166  -0.00133   0.00000  -0.00133   2.55083
   R15        2.04031  -0.00083  -0.00207   0.00000  -0.00207   2.03824
   R16        3.83764   0.00068  -0.00158   0.00000  -0.00157   3.83606
   R17        2.91660  -0.00025  -0.00021   0.00000  -0.00022   2.91638
   R18        2.07379  -0.00014  -0.00045   0.00000  -0.00043   2.07336
   R19        2.07279   0.00006   0.00068   0.00000   0.00064   2.07343
   R20        2.06901  -0.00037  -0.00101   0.00000  -0.00098   2.06803
   R21        2.85211  -0.00248  -0.00736   0.00000  -0.00736   2.84475
   R22        2.07794   0.00001   0.00035   0.00000   0.00035   2.07829
   R23        2.07829   0.00002   0.00025   0.00000   0.00025   2.07854
   R24        2.62725  -0.00473  -0.00981   0.00000  -0.00981   2.61744
   R25        2.65206   0.00099   0.00296   0.00000   0.00296   2.65502
   R26        2.67158  -0.00125  -0.00410   0.00000  -0.00410   2.66748
   R27        2.03496   0.00042   0.00119   0.00000   0.00119   2.03615
   R28        2.57954  -0.00272  -0.00347   0.00000  -0.00347   2.57607
   R29        1.91941  -0.00076  -0.00148   0.00000  -0.00148   1.91792
   R30        2.54865  -0.00025   0.00040   0.00000   0.00040   2.54906
   R31        2.03668   0.00046   0.00131   0.00000   0.00131   2.03799
   R32        3.83829  -0.00068  -0.00559   0.00000  -0.00559   3.83270
   R33        1.84736  -0.00032  -0.00075   0.00000  -0.00075   1.84661
   R34        1.84797  -0.00137  -0.00257   0.00000  -0.00257   1.84540
   R35        3.90446  -0.00016  -0.00079   0.00000  -0.00079   3.90367
   R36        3.20587  -0.09053  -1.13163   0.00000  -1.13166   2.07421
   R37        3.17562  -0.08980  -1.10046   0.00000  -1.10046   2.07517
   R38        2.81981  -0.08537  -0.75015   0.00000  -0.75010   2.06971
   R39        3.09119  -0.03688  -0.17717   0.00000  -0.17718   2.91400
   R40        3.02637  -0.08833  -0.95000   0.00000  -0.95000   2.07637
   R41        2.95091  -0.09069  -0.87227   0.00000  -0.87227   2.07864
   R42        3.81634  -0.06544  -0.87209   0.00000  -0.87210   2.94425
   R43        2.85130  -0.09104  -0.77112   0.00000  -0.77112   2.08018
   R44        2.61744  -0.08736  -0.54737   0.00000  -0.54737   2.07007
   R45        2.89269  -0.00321  -0.02349   0.00000  -0.02349   2.86920
   R46        2.50904  -0.03144  -0.06670   0.00000  -0.06670   2.44233
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   R48        3.77330  -0.00337  -0.03077   0.00000  -0.03077   3.74253
   R49        1.92582  -0.00253  -0.00780   0.00000  -0.00780   1.91803
   R50        1.97558  -0.02594  -0.05952   0.00000  -0.05952   1.91606
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    A3        1.95645  -0.00053   0.00190   0.00000   0.00191   1.95836
    A4        1.88452   0.00056   0.00018   0.00000   0.00018   1.88469
    A5        1.88915   0.00047   0.00121   0.00000   0.00120   1.89035
    A6        1.86709   0.00063   0.00010   0.00000   0.00013   1.86723
    A7        1.97336  -0.00008   0.00618   0.00000   0.00619   1.97955
    A8        1.91384  -0.00091  -0.00078   0.00000  -0.00078   1.91307
    A9        1.91741  -0.00007  -0.00597   0.00000  -0.00599   1.91142
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   A12        1.85428   0.00018   0.00104   0.00000   0.00104   1.85532
   A13        2.30492  -0.00129   0.00220   0.00000   0.00220   2.30712
   A14        2.14995   0.00225  -0.00111   0.00000  -0.00111   2.14885
   A15        1.82826  -0.00097  -0.00104   0.00000  -0.00104   1.82721
   A16        1.91149   0.00222   0.00204   0.00000   0.00204   1.91353
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   A18        2.13578  -0.00111  -0.00097   0.00000  -0.00097   2.13480
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   A20        2.18416  -0.00014  -0.00153   0.00000  -0.00153   2.18263
   A21        2.18611   0.00040   0.00157   0.00000   0.00157   2.18768
   A22        1.90984   0.00027   0.00129   0.00000   0.00129   1.91113
   A23        2.16627   0.00016   0.00100   0.00000   0.00100   2.16727
   A24        2.20705  -0.00043  -0.00226   0.00000  -0.00226   2.20478
   A25        1.86223  -0.00127  -0.00220   0.00000  -0.00220   1.86004
   A26        2.15589   0.00091   0.03866   0.00000   0.03866   2.19456
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   A28        1.94526   0.00007  -0.00003   0.00000  -0.00004   1.94522
   A29        1.94432   0.00034   0.00166   0.00000   0.00168   1.94601
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   A31        1.89899  -0.00014   0.00050   0.00000   0.00051   1.89950
   A32        1.87697   0.00012   0.00068   0.00000   0.00065   1.87762
   A33        1.87809  -0.00001  -0.00116   0.00000  -0.00115   1.87694
   A34        1.98254  -0.00128  -0.00862   0.00000  -0.00863   1.97391
   A35        1.90800   0.00043   0.00113   0.00000   0.00113   1.90912
   A36        1.90393   0.00065   0.00444   0.00000   0.00446   1.90839
   A37        1.90508   0.00027   0.00143   0.00000   0.00143   1.90651
   A38        1.90284   0.00019   0.00237   0.00000   0.00237   1.90521
   A39        1.85730  -0.00020  -0.00025   0.00000  -0.00025   1.85705
   A40        2.31843  -0.00125  -0.00966   0.00000  -0.00967   2.30876
   A41        2.14017   0.00036   0.00783   0.00000   0.00784   2.14801
   A42        1.82458   0.00089   0.00184   0.00000   0.00184   1.82642
   A43        1.91510  -0.00106  -0.00216   0.00000  -0.00216   1.91294
   A44        2.23755   0.00028  -0.00126   0.00000  -0.00126   2.23628
   A45        2.13052   0.00078   0.00333   0.00000   0.00333   2.13385
   A46        1.91307   0.00024   0.00070   0.00000   0.00069   1.91377
   A47        2.18193   0.00020   0.00131   0.00000   0.00131   2.18324
   A48        2.18816  -0.00044  -0.00198   0.00000  -0.00198   2.18618
   A49        1.91606  -0.00191  -0.00582   0.00000  -0.00582   1.91024
   A50        2.16700   0.00070   0.00139   0.00000   0.00140   2.16840
   A51        2.20012   0.00121   0.00443   0.00000   0.00443   2.20455
   A52        1.85596   0.00184   0.00545   0.00000   0.00545   1.86141
   A53        2.16568   0.00056  -0.00169   0.00000  -0.00169   2.16399
   A54        2.26147  -0.00240  -0.00377   0.00000  -0.00377   2.25770
   A55        1.94701  -0.00005  -0.00035   0.00000  -0.00035   1.94666
   A56        2.07233   0.00011   0.00375   0.00000   0.00375   2.07608
   A57        2.24402  -0.00001  -0.00078   0.00000  -0.00078   2.24324
   A58        1.92167  -0.00712  -0.03628   0.00000  -0.03626   1.88541
   A59        2.00942  -0.02239  -0.12952   0.00000  -0.12953   1.87989
   A60        2.00203  -0.00715  -0.05692   0.00000  -0.05689   1.94514
   A61        2.06499  -0.02248  -0.18595   0.00000  -0.18597   1.87901
   A62        1.87597   0.01299   0.06877   0.00000   0.06878   1.94476
   A63        1.56109   0.06054   0.36591   0.00000   0.36590   1.92699
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   A65        1.86333  -0.01185   0.03322   0.00000   0.03321   1.89654
   A66        1.61703   0.05275   0.32841   0.00000   0.32839   1.94541
   A67        1.86783   0.01356  -0.00488   0.00000  -0.00487   1.86296
   A68        2.01648  -0.01386  -0.10256   0.00000  -0.10255   1.91393
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   A74        1.76395   0.00033   0.12302   0.00000   0.12302   1.88697
   A75        1.79003   0.00568   0.09282   0.00000   0.09281   1.88284
   A76        2.13087  -0.00011   0.00733   0.00000   0.00732   2.13820
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   A79        2.08096   0.00395   0.02796   0.00000   0.02796   2.10892
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   A81        2.06686   0.00176  -0.00922   0.00000  -0.00922   2.05764
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   D10        2.06514  -0.00104   0.08051   0.00000   0.08052   2.14566
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   D12       -0.05567  -0.00022   0.07606   0.00000   0.07606   0.02040
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   D102       1.11443   0.01562   0.06410   0.00000   0.06411   1.17854
   D103      -0.95783   0.00645   0.01041   0.00000   0.01041  -0.94742
   D104      -0.62497  -0.01924  -0.39236   0.00000  -0.39237  -1.01734
   D105      -2.86309  -0.00283  -0.19469   0.00000  -0.19470  -3.05779
   D106       1.34784  -0.01201  -0.24839   0.00000  -0.24840   1.09944
   D107      -2.94250  -0.00464  -0.98273   0.00000  -0.98273   2.35796
   D108       0.12803  -0.00213  -0.91894   0.00000  -0.91894  -0.79091
   D109      -0.84212  -0.00436  -0.95914   0.00000  -0.95914  -1.80126
   D110       2.22840  -0.00184  -0.89535   0.00000  -0.89535   1.33305
   D111       1.10781   0.00276  -0.89554   0.00000  -0.89554   0.21227
   D112      -2.10485   0.00528  -0.83175   0.00000  -0.83175  -2.93660
   D113      -0.75832   0.00019   0.03711   0.00000   0.03710  -0.72121
   D114       1.39601   0.00084   0.06082   0.00000   0.06082   1.45683
   D115      -2.82674   0.00009   0.04038   0.00000   0.04038  -2.78636
   D116       2.47176  -0.00038   0.07002   0.00000   0.07003   2.54179
   D117      -1.65709   0.00026   0.09374   0.00000   0.09374  -1.56335
   D118       0.40334  -0.00049   0.07330   0.00000   0.07330   0.47664
   D119      -3.02179  -0.00317  -0.09194   0.00000  -0.09194  -3.11373
   D120       0.13569  -0.00333  -0.09354   0.00000  -0.09354   0.04215
   D121       0.05072  -0.00049  -0.02988   0.00000  -0.02988   0.02085
   D122      -3.07498  -0.00066  -0.03148   0.00000  -0.03148  -3.10646
         Item               Value     Threshold  Converged?
 Maximum Force            0.091039     0.000450     NO 
 RMS     Force            0.016906     0.000300     NO 
 Maximum Displacement     2.858989     0.001800     NO 
 RMS     Displacement     0.494493     0.001200     NO 
 Predicted change in Energy=-1.802993D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062079    3.307748    1.827583
      2          6           0       -4.098102    2.596834    0.449452
      3          6           0       -2.735339    2.238414   -0.073697
      4          6           0       -2.174316    1.031663   -0.458424
      5          7           0       -1.714658    3.182450   -0.264834
      6          6           0       -0.598866    2.559714   -0.738402
      7          7           0       -0.841531    1.238317   -0.869122
      8          6           0        4.112011    2.286930    2.563084
      9          6           0        4.907210    1.595629    1.435487
     10          6           0        4.024926    0.978560    0.383364
     11          6           0        2.648538    0.889522    0.256481
     12          7           0        4.529471    0.326333   -0.754175
     13          6           0        3.495993   -0.127234   -1.518702
     14          7           0        2.326154    0.198576   -0.931453
     15          1           0       -3.565507    2.690354    2.584821
     16          1           0       -5.084053    3.503836    2.168300
     17          1           0       -3.547835    4.276994    1.781288
     18          1           0       -4.686468    1.676009    0.526040
     19          1           0       -4.617339    3.235028   -0.279498
     20          1           0       -2.637891    0.058764   -0.474425
     21          1           0       -1.795835    4.175346   -0.072869
     22          1           0        0.326594    3.064911   -0.965675
     23          1           0        3.491073    3.103445    2.173808
     24          1           0        3.468506    1.575546    3.095726
     25          1           0        4.803657    2.717188    3.293916
     26          1           0        5.553235    0.817898    1.868287
     27          1           0        5.577374    2.327368    0.960876
     28          1           0        1.893086    1.256334    0.931548
     29          1           0        5.513981    0.213690   -0.973533
     30          1           0        3.617270   -0.661996   -2.447352
     31          8           0        0.401183   -0.310250   -3.596419
     32          1           0        0.114068   -1.142471   -4.020514
     33          1           0        0.482434    0.413909   -4.246515
     34          6           0       -2.877904   -3.551916    2.497947
     35          1           0       -2.123630   -3.850404    3.237374
     36          1           0       -3.119192   -2.493998    2.666700
     37          1           0       -3.784506   -4.134677    2.692937
     38          6           0       -2.382471   -3.793925    1.057872
     39          1           0       -3.167961   -3.517836    0.340881
     40          1           0       -2.196843   -4.870023    0.925652
     41          6           0       -1.088041   -2.980999    0.756113
     42          1           0       -0.287205   -3.324152    1.428891
     43          1           0       -1.253974   -1.919828    0.971429
     44          6           0       -0.585407   -3.093788   -0.672143
     45          8           0       -0.194923   -2.067750   -1.354152
     46          7           0       -0.539276   -4.310035   -1.240806
     47          1           0       -0.186879   -4.429759   -2.185082
     48          1           0       -0.865256   -5.134079   -0.748104
     49         30           0        0.430424   -0.197233   -1.533987
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551109   0.000000
     3  C    2.553150   1.503088   0.000000
     4  C    3.737651   2.641013   1.385283   0.000000
     5  N    3.147109   2.556160   1.403398   2.207860   0.000000
     6  C    4.374663   3.695542   2.260440   2.212549   1.362740
     7  N    4.682594   3.766890   2.284602   1.409857   2.215212
     8  C    8.270356   8.483481   7.337655   7.086827   6.538284
     9  C    9.139652   9.114292   7.816609   7.352073   7.018421
    10  C    8.538767   8.282920   6.891830   6.256359   6.182242
    11  C    7.304010   6.961990   5.560095   4.877624   4.956487
    12  N    9.453520   9.002162   7.542982   6.747275   6.883749
    13  C    8.951044   8.304485   6.820106   5.883846   6.298975
    14  N    7.621598   6.994971   5.524075   4.601307   5.067154
    15  H    1.095979   2.202772   2.821550   3.734703   3.433415
    16  H    1.094975   2.179264   3.484867   4.634424   4.168484
    17  H    1.098194   2.213486   2.873487   4.175528   2.957225
    18  H    2.178634   1.095426   2.117282   2.774032   3.424397
    19  H    2.180228   1.099212   2.139513   3.294722   2.903194
    20  H    4.228883   3.070435   2.218323   1.077818   3.264001
    21  H    3.082257   2.839886   2.152760   3.189772   1.014536
    22  H    5.207851   4.669006   3.294565   3.262814   2.161413
    23  H    7.563843   7.799079   6.675910   6.581608   5.749162
    24  H    7.830608   8.080802   6.998023   6.690982   6.382844
    25  H    9.005563   9.345950   8.270822   8.100195   7.441075
    26  H    9.932536   9.915948   8.630738   8.073062   7.934960
    27  H    9.727866   9.692730   8.377318   7.986362   7.443606
    28  H    6.362010   6.158222   4.837078   4.304214   4.261111
    29  H   10.446069  10.004819   8.541692   7.748828   7.846592
    30  H    9.643979   8.862191   7.375789   6.353487   6.926226
    31  O    7.901292   6.712956   5.361253   4.275622   5.270218
    32  H    8.452507   7.190645   5.926793   4.759416   6.012845
    33  H    8.119210   6.913652   5.576316   4.667931   5.324079
    34  C    6.993329   6.594873   6.337318   5.499488   7.371417
    35  H    7.548791   7.296433   6.957808   6.123404   7.867258
    36  H    5.937458   5.638353   5.482047   4.805151   6.541304
    37  H    7.497704   7.102451   7.026472   6.262177   8.159229
    38  C    7.338071   6.644950   6.147688   5.062487   7.131993
    39  H    7.042607   6.185963   5.787353   4.724845   6.882790
    40  H    8.436144   7.719813   7.198510   6.061854   8.154267
    41  C    7.038556   6.345607   5.535742   4.330883   6.278780
    42  H    7.641382   7.109172   6.260453   5.108452   6.873296
    43  H    5.995499   5.363000   4.536266   3.406290   5.270087
    44  C    7.701658   6.780869   5.780374   4.426021   6.390013
    45  O    7.346722   6.343985   5.161040   3.785062   5.573223
    46  N    8.936205   7.951545   7.004786   5.640853   7.646658
    47  H    9.538745   8.462355   7.444268   6.062870   7.997949
    48  H    9.387133   8.464777   7.635816   6.309828   8.373749
    49  Zn   6.615710   5.678767   4.252868   3.074361   4.199331
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349839   0.000000
     8  C    5.759043   6.116961   0.000000
     9  C    5.997676   6.203783   1.543280   0.000000
    10  C    5.013767   5.031759   2.543736   1.505378   0.000000
    11  C    3.784833   3.683642   3.068374   2.643907   1.385089
    12  N    5.593575   5.449091   3.875876   2.558987   1.404977
    13  C    4.959479   4.593561   4.782117   3.699597   2.262831
    14  N    3.764038   3.334543   4.445480   3.770412   2.285376
    15  H    4.456663   4.632298   7.688141   8.620112   8.086491
    16  H    5.427448   5.688366   9.284628  10.198217   9.619591
    17  H    4.241970   4.856162   7.952660   8.876772   8.377384
    18  H    4.369009   4.113586   9.051851   9.637023   8.740433
    19  H    4.100582   4.311756   9.229340   9.815592   8.956550
    20  H    3.237601   2.184958   7.729966   7.933364   6.780484
    21  H    2.118003   3.189177   6.739214   7.338998   6.656489
    22  H    1.078588   2.170319   5.233238   5.376468   4.455381
    23  H    5.050169   5.613340   1.097176   2.196377   2.829457
    24  H    5.675618   5.866018   1.097212   2.196968   2.832474
    25  H    6.743266   7.168409   1.094354   2.173103   3.478587
    26  H    6.904860   6.968730   2.172078   1.099786   2.136946
    27  H    6.409951   6.762934   2.171634   1.099917   2.136095
    28  H    3.270681   3.274274   2.940691   3.074739   2.218649
    29  H    6.551794   6.438423   4.332609   2.842763   2.154873
    30  H    5.574561   5.097343   5.834843   4.673034   3.297053
    31  O    4.171937   3.373507   7.645591   7.018314   5.534547
    32  H    4.998671   4.063569   8.431376   7.761401   6.260009
    33  H    4.252123   3.720123   7.940571   7.297962   5.856949
    34  C    7.281483   6.199218   9.107979   9.393297   8.523246
    35  H    7.695539   6.663496   8.775236   9.074072   8.322800
    36  H    6.594450   5.623162   8.669389   9.091978   8.265029
    37  H    8.169288   7.086497  10.178845  10.486349   9.615953
    38  C    6.839340   5.604575   9.023345   9.073551   8.017874
    39  H    6.685934   5.431149   9.572434   9.620503   8.482747
    40  H    7.779692   6.509217   9.680124   9.619363   8.556308
    41  C    5.759546   4.528221   7.619499   7.572985   6.477614
    42  H    6.278071   5.138509   7.219677   7.154456   6.180690
    43  H    4.839317   3.678536   7.001713   7.108726   6.050889
    44  C    5.653907   4.344138   7.841209   7.523402   6.241256
    45  O    4.685696   3.403446   7.270327   6.872714   5.486902
    46  N    6.888354   5.568997   8.923228   8.467799   7.172106
    47  H    7.149500   5.855545   9.281134   8.681219   7.320255
    48  H    7.698410   6.373589   9.529351   9.131177   7.909390
    49  Zn   3.048467   2.029956   6.042445   5.663368   4.240185
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208284   0.000000
    13  C    2.214328   1.363195   0.000000
    14  N    1.411568   2.214126   1.348902   0.000000
    15  H    6.875938   9.070070   8.639589   7.299645   0.000000
    16  H    8.383475  10.538370  10.019773   8.685874   1.772350
    17  H    7.224613   9.342332   8.938830   7.648282   1.778597
    18  H    7.381973   9.401814   8.624693   7.313273   2.554218
    19  H    7.653864   9.609889   8.869419   7.606391   3.099572
    20  H    5.400992   7.177808   6.224922   4.987000   4.140619
    21  H    5.536927   7.435628   6.971806   5.791603   3.521401
    22  H    3.408431   5.020828   4.532187   3.495038   5.281550
    23  H    3.047534   4.166978   4.906317   4.408849   7.080601
    24  H    3.033858   4.184247   4.918655   4.406721   7.140109
    25  H    4.148604   4.709395   5.741255   5.507737   8.399193
    26  H    3.322697   2.857802   4.073968   4.316961   9.336540
    27  H    3.337912   2.836132   4.062699   4.322395   9.293075
    28  H    1.077485   3.264519   3.238409   2.185675   5.880984
    29  H    3.190681   1.014922   2.117950   3.188140  10.061454
    30  H    3.264408   2.162349   1.078457   2.169219   9.388999
    31  O    4.618971   5.052361   3.732057   3.326629   7.933851
    32  H    5.370774   5.685256   4.327492   4.029147   8.477043
    33  H    5.019480   5.346271   4.100651   3.799382   8.260459
    34  C    7.435866   8.971416   8.275777   7.273871   6.280627
    35  H    7.357052   8.811433   8.249995   7.319422   6.729514
    36  H    7.108028   8.840741   8.178010   7.060344   5.204171
    37  H    8.518389  10.045169   9.316822   8.321867   6.829399
    38  C    6.920112   8.248332   7.391867   6.486033   6.765871
    39  H    7.298190   8.673364   7.704708   6.753951   6.613239
    40  H    7.556312   8.664135   7.802390   7.042516   7.860368
    41  C    5.403016   6.691476   5.859363   4.961281   6.453390
    42  H    5.267654   6.425900   5.763782   4.981013   6.946778
    43  H    4.861399   6.439813   5.654763   4.574486   5.403702
    44  C    5.214163   6.153530   5.116145   4.402737   7.276339
    45  O    4.407365   5.330244   4.173193   3.416246   7.036754
    46  N    6.280081   6.886575   5.818630   5.351072   8.532230
    47  H    6.503504   6.849224   5.702573   5.413724   9.212117
    48  H    7.045545   7.675885   6.684521   6.217389   8.923088
    49  Zn   3.050711   4.205284   3.066407   2.028178   6.424189
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762816   0.000000
    18  H    2.489186   3.104394   0.000000
    19  H    2.506351   2.544873   1.756192   0.000000
    20  H    4.983596   4.869262   2.795188   3.747648   0.000000
    21  H    4.035610   2.552986   3.867963   2.981239   4.220967
    22  H    6.268139   4.901648   5.411566   4.994222   4.250461
    23  H    8.584471   7.146853   8.463149   8.472448   7.338081
    24  H    8.816161   7.632470   8.550846   8.917786   7.234272
    25  H    9.982617   8.629510   9.940204  10.089233   8.754670
    26  H   10.975253   9.736652  10.362890  10.672211   8.553311
    27  H   10.793887   9.367153  10.293678  10.309925   8.642757
    28  H    7.433795   6.280929   6.605384   6.911404   4.892923
    29  H   11.533191  10.306114  10.413272  10.594990   8.168606
    30  H   10.694458   9.675420   9.124658   9.364570   6.598407
    31  O    8.824231   8.096745   6.842812   6.982587   4.372527
    32  H    9.322556   8.743057   7.187497   7.452778   4.646610
    33  H    9.037881   8.215894   7.147568   7.050080   4.908281
    34  C    7.399960   7.890136   5.872863   7.536740   4.682906
    35  H    7.999493   8.378732   6.667887   8.293993   5.415119
    36  H    6.331121   6.842077   4.942442   6.614096   4.076139
    37  H    7.766013   8.464238   6.266821   7.990090   5.378834
    38  C    7.860592   8.186644   5.959146   7.495957   4.154080
    39  H    7.504315   7.935897   5.414441   6.934460   3.706449
    40  H    8.944366   9.285754   7.014874   8.544181   5.142730
    41  C    7.746965   7.731755   5.889764   7.222702   3.627177
    42  H    8.377226   8.278485   6.720883   8.043103   4.537891
    43  H    6.746714   6.657198   4.991035   6.280891   2.814347
    44  C    8.475529   8.314069   6.403538   7.514290   3.767010
    45  O    8.206939   7.831270   6.142054   6.987997   3.356200
    46  N    9.660931   9.587573   7.493575   8.630335   4.906927
    47  H   10.289615  10.140792   8.054618   9.055892   5.392647
    48  H   10.045757  10.107539   7.912167   9.183663   5.493883
    49  Zn   7.603572   6.843705   5.825403   6.231699   3.256188
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556340   0.000000
    23  H    5.843623   4.457776   0.000000
    24  H    6.671749   5.346475   1.784634   0.000000
    25  H    7.550811   6.189436   1.768251   1.767839   0.000000
    26  H    8.309595   6.355956   3.093473   2.535100   2.490299
    27  H    7.671236   5.641477   2.534986   3.093566   2.488709
    28  H    4.810158   3.053572   2.740181   2.695833   4.023220
    29  H    8.362973   5.919333   4.727430   4.753682   4.998318
    30  H    7.638046   5.187846   5.962348   5.979502   6.766724
    31  O    6.112517   4.279963   7.382158   7.599309   8.719167
    32  H    6.892808   5.203774   8.234172   8.323505   9.507370
    33  H    6.062857   4.220901   7.583275   8.010901   8.990893
    34  C    8.215264   8.126985   9.217525   8.180778   9.946940
    35  H    8.687798   8.455223   9.000671   7.793137   9.545877
    36  H    7.330529   7.481247   8.675823   7.755193   9.503757
    37  H    8.981146   9.062045  10.275892   9.239863  11.002990
    38  C    8.070439   7.647052   9.127844   8.198658   9.951629
    39  H    7.825533   7.566476   9.567848   8.807633  10.542421
    40  H    9.109147   8.538620   9.873524   8.851596  10.591574
    41  C    7.238885   6.443506   7.745876   6.855509   8.580320
    42  H    7.795750   6.850608   7.492950   6.394587   8.117450
    43  H    6.207683   5.576576   7.013877   6.247567   7.974382
    44  C    7.393550   6.232775   7.944988   7.241114   8.862228
    45  O    6.571215   5.173694   7.264595   6.818778   8.335825
    46  N    8.657062   7.430697   9.102911   8.337139   9.924339
    47  H    9.005444   7.610564   9.448620   8.792751  10.295811
    48  H    9.380155   8.288020   9.765858   8.864287  10.493660
    49  Zn   5.119623   3.312905   5.831792   5.814373   7.136362
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761385   0.000000
    28  H    3.803472   3.836920   0.000000
    29  H    2.905607   2.865937   4.222241   0.000000
    30  H    4.956086   4.939061   4.250854   2.556654   0.000000
    31  O    7.594693   7.383693   5.018211   5.770160   3.433263
    32  H    8.252609   8.167114   5.782913   6.346836   3.870158
    33  H    7.954058   7.532374   5.432490   6.005744   3.771174
    34  C    9.517135  10.412507   6.952354   9.831312   8.659960
    35  H    9.088548  10.131771   6.894173   9.621938   8.685619
    36  H    9.317570  10.088888   6.496051   9.752668   8.653882
    37  H   10.601956  11.506645   8.024995  10.900145   9.657555
    38  C    9.214180  10.041851   6.618267   9.085237   7.621841
    39  H    9.858541  10.537158   6.982534   9.540864   7.872066
    40  H    9.659437  10.594439   7.366126   9.429095   7.930230
    41  C    7.731436   8.523406   5.183907   7.535543   6.146537
    42  H    7.173590   8.157942   5.097242   7.207061   6.112059
    43  H    7.391725   8.044011   4.471419   7.357989   6.082699
    44  C    7.709605   8.368725   5.257216   6.944982   5.169862
    45  O    7.193914   7.615500   4.542438   6.159661   4.207617
    46  N    8.548734   9.290637   6.451355   7.561577   5.660461
    47  H    8.770212   9.422443   6.809647   7.451797   5.360632
    48  H    9.136113  10.005063   7.160102   8.327311   6.555914
    49  Zn   6.232909   6.252124   3.214203   5.130840   3.347571
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977181   0.000000
    33  H    0.976542   1.615268   0.000000
    34  C    7.642127   7.566218   8.515129   0.000000
    35  H    8.099883   8.063320   8.999141   1.097623   0.000000
    36  H    7.509225   7.549796   8.319867   1.098130   1.776697
    37  H    8.467718   8.320012   9.330189   1.095244   1.770800
    38  C    6.445707   6.249233   7.351875   1.542024   2.195545
    39  H    6.207232   5.952800   7.058910   2.176748   3.096918
    40  H    6.927510   6.610560   7.864463   2.161796   2.527656
    41  C    5.319325   5.257510   6.246446   2.561941   2.825768
    42  H    5.900104   5.883601   6.839275   2.811846   2.630591
    43  H    5.118157   5.234054   5.973976   2.762447   3.101279
    44  C    4.156060   3.938082   5.120582   3.938895   4.268831
    45  O    2.910655   2.839207   3.870815   4.923394   5.289601
    46  N    4.736208   4.264634   5.691558   4.474617   4.772372
    47  H    4.394092   3.776989   5.306469   5.472018   5.787027
    48  H    5.743352   5.253634   6.695918   4.134107   4.372112
    49  Zn   2.065733   2.678875   2.781009   6.201244   6.529528
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.770638   0.000000
    38  C    2.195654   2.180655   0.000000
    39  H    2.541665   2.508544   1.098770   0.000000
    40  H    3.086661   2.486907   1.099967   1.764494   0.000000
    41  C    2.830740   3.514710   1.558029   2.187848   2.196952
    42  H    3.200231   3.806032   2.179101   3.085455   2.507924
    43  H    2.585082   3.777927   2.189341   2.571879   3.097538
    44  C    4.234110   4.758303   2.590865   2.806353   2.881785
    45  O    4.990019   5.791047   3.685499   3.716832   4.130124
    46  N    5.022207   5.102607   2.991263   3.168485   2.784717
    47  H    5.990444   6.068366   3.967576   4.012348   3.729671
    48  H    4.869409   4.621860   2.712840   3.016717   2.155066
    49  Zn   5.959922   7.150943   5.250362   5.243082   5.898078
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.100783   0.000000
    43  H    1.095435   1.765231   0.000000
    44  C    1.518314   2.134558   2.127556   0.000000
    45  O    2.466760   3.054897   2.559649   1.292427   0.000000
    46  N    2.460725   2.857059   3.334346   1.343415   2.271402
    47  H    3.400239   3.780639   4.171571   2.057335   2.503915
    48  H    2.635917   2.889513   3.665965   2.060794   3.196719
    49  Zn   3.911476   4.367066   3.475866   3.188216   1.980463
                   46         47         48         49
    46  N    0.000000
    47  H    1.014975   0.000000
    48  H    1.013935   1.738150   0.000000
    49  Zn   4.235731   4.326577   5.164189   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.386730   -4.505760    1.014038
      2          6           0        3.498428   -3.570924   -0.218660
      3          6           0        2.232284   -2.816168   -0.512759
      4          6           0        1.959979   -1.462174   -0.620283
      5          7           0        0.999486   -3.446441   -0.741868
      6          6           0        0.040720   -2.505572   -0.971193
      7          7           0        0.591577   -1.275112   -0.903441
      8          6           0       -4.209741   -1.799972    2.850101
      9          6           0       -4.888404   -0.741512    1.955230
     10          6           0       -3.958638   -0.152747    0.928072
     11          6           0       -2.615427   -0.358784    0.660110
     12          7           0       -4.366714    0.803737   -0.016687
     13          6           0       -3.310591    1.146598   -0.807480
     14          7           0       -2.218305    0.454854   -0.422855
     15          1           0        3.112945   -3.948269    1.917041
     16          1           0        4.350481   -4.992485    1.196387
     17          1           0        2.647537   -5.303951    0.863985
     18          1           0        4.299489   -2.841741   -0.055708
     19          1           0        3.791012   -4.158890   -1.100112
     20          1           0        2.646653   -0.636922   -0.524738
     21          1           0        0.846955   -4.449392   -0.731435
     22          1           0       -0.994477   -2.731957   -1.172367
     23          1           0       -3.838574   -2.646646    2.259192
     24          1           0       -3.374466   -1.370878    3.417612
     25          1           0       -4.932133   -2.192442    3.572409
     26          1           0       -5.290271    0.065540    2.585070
     27          1           0       -5.750322   -1.195068    1.444151
     28          1           0       -1.927498   -1.011573    1.171572
     29          1           0       -5.306161    1.178941   -0.098703
     30          1           0       -3.362272    1.863052   -1.611900
     31          8           0       -0.422481    1.011192   -3.167298
     32          1           0        0.029859    1.821014   -3.474640
     33          1           0       -0.725848    0.463637   -3.916821
     34          6           0        3.980474    2.182707    2.968145
     35          1           0        3.377752    2.498348    3.829466
     36          1           0        3.965016    1.085480    2.926372
     37          1           0        5.014255    2.493629    3.153028
     38          6           0        3.458531    2.803756    1.656767
     39          1           0        4.098544    2.498028    0.817595
     40          1           0        3.534872    3.898561    1.730952
     41          6           0        1.985565    2.382566    1.373172
     42          1           0        1.344092    2.764300    2.182194
     43          1           0        1.899795    1.290560    1.385121
     44          6           0        1.425661    2.879688    0.052318
     45          8           0        0.746741    2.121047   -0.743860
     46          7           0        1.640233    4.160094   -0.293053
     47          1           0        1.261772    4.536452   -1.156359
     48          1           0        2.193524    4.777121    0.291082
     49         30           0       -0.331466    0.513916   -1.164378
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2004777      0.1580196      0.1204651
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1916.0462582419 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12342 LenP2D=   47357.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000009   -0.000007    0.000024 Ang=   0.00 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998734   -0.021449    0.005412   -0.045177 Ang=  -5.77 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09137606     A.U. after    5 cycles
            NFock=  5  Conv=0.88D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12342 LenP2D=   47357.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000024747   -0.000083857    0.000196824
      3        6          -0.000094784    0.000085259   -0.000445296
      4        6           0.000024801    0.000264853    0.000073476
      5        7           0.000104388   -0.000142316    0.000127017
      6        6           0.000471103    0.000022851    0.000132503
      7        7          -0.000747773   -0.000520719   -0.000253843
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000076181    0.000211324   -0.000146981
     10        6           0.000186142   -0.000269484   -0.000089125
     11        6           0.000010693   -0.000196254   -0.000036802
     12        7          -0.000004404    0.000229342    0.000001494
     13        6          -0.000123929   -0.000165994    0.000123498
     14        7          -0.000168578    0.000172870   -0.000127931
     15        1           0.000050673   -0.000037281    0.000036714
     16        1           0.000087512   -0.000043608   -0.000004219
     17        1           0.000073080   -0.000051729   -0.000040671
     18        1          -0.000063073    0.000034941   -0.000043189
     19        1           0.000028587    0.000073681    0.000077557
     20        1          -0.000022695    0.000034658   -0.000069179
     21        1          -0.000059251   -0.000017613   -0.000032441
     22        1          -0.000023045   -0.000013830   -0.000054004
     23        1           0.000026188   -0.000030302    0.000058415
     24        1           0.000083553    0.000136641   -0.000055083
     25        1          -0.000034346    0.000034079    0.000035004
     26        1          -0.000106243    0.000061426   -0.000026129
     27        1           0.000000555   -0.000135672    0.000072423
     28        1           0.000032554   -0.000073036   -0.000080302
     29        1           0.000012931    0.000010627    0.000032765
     30        1           0.000000623    0.000020351    0.000091383
     31        8          -0.000732169   -0.000177179   -0.000237415
     32        1           0.000147666    0.000125798   -0.000140927
     33        1           0.000275140   -0.000053347    0.000036127
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000191803   -0.000024977   -0.000111321
     36        1           0.000028586   -0.000191162   -0.000082023
     37        1           0.000070992    0.000010246    0.000075344
     38        6           0.000387972    0.000425563   -0.000247127
     39        1           0.000053546    0.000146566    0.000117145
     40        1           0.000172891   -0.000019430    0.000376781
     41        6          -0.000925069   -0.000496189   -0.000411796
     42        1           0.000134995    0.000353526   -0.000210901
     43        1          -0.000162331    0.000047498    0.000075301
     44        6           0.000321957   -0.000925171   -0.000313243
     45        8           0.000333141    0.000133870    0.000727443
     46        7          -0.000256767   -0.000031839   -0.000110468
     47        1          -0.000027286    0.000098007   -0.000107021
     48        1           0.000062997    0.000113624   -0.000045129
     49       30           0.000750923    0.000635983    0.000808198
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000925171 RMS     0.000240605

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001094084 RMS     0.000177834
 Search for a local minimum.
 Step number  63 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   45   47   46   63
 ITU=  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0
 ITU=  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00000   0.00055   0.00106   0.00129   0.00209
     Eigenvalues ---    0.00234   0.00242   0.00266   0.00364   0.00627
     Eigenvalues ---    0.00841   0.00873   0.01261   0.01461   0.01538
     Eigenvalues ---    0.01905   0.01932   0.01988   0.02058   0.02121
     Eigenvalues ---    0.02266   0.02301   0.02434   0.02463   0.03188
     Eigenvalues ---    0.03426   0.03527   0.03775   0.03831   0.03973
     Eigenvalues ---    0.04020   0.04134   0.04415   0.04525   0.04789
     Eigenvalues ---    0.04876   0.05018   0.05273   0.05323   0.05344
     Eigenvalues ---    0.05364   0.05484   0.05511   0.05554   0.05586
     Eigenvalues ---    0.05818   0.06427   0.08374   0.09300   0.09554
     Eigenvalues ---    0.09584   0.10886   0.11230   0.11752   0.12150
     Eigenvalues ---    0.12908   0.13024   0.13232   0.13435   0.14360
     Eigenvalues ---    0.15128   0.15425   0.15646   0.15829   0.15889
     Eigenvalues ---    0.15923   0.15988   0.15997   0.16001   0.16022
     Eigenvalues ---    0.16025   0.16030   0.16061   0.16083   0.16092
     Eigenvalues ---    0.16109   0.16186   0.16202   0.16441   0.16526
     Eigenvalues ---    0.19693   0.20868   0.21383   0.22300   0.22652
     Eigenvalues ---    0.23279   0.23673   0.23937   0.24696   0.24987
     Eigenvalues ---    0.25384   0.25880   0.26469   0.27734   0.28162
     Eigenvalues ---    0.31009   0.31455   0.31831   0.32414   0.32761
     Eigenvalues ---    0.33448   0.33691   0.33827   0.33903   0.33920
     Eigenvalues ---    0.33989   0.34037   0.34077   0.34123   0.34164
     Eigenvalues ---    0.34178   0.34191   0.34297   0.34588   0.35156
     Eigenvalues ---    0.36183   0.36233   0.36439   0.36523   0.37059
     Eigenvalues ---    0.39566   0.40187   0.42672   0.43127   0.44871
     Eigenvalues ---    0.45043   0.45130   0.45282   0.45298   0.47154
     Eigenvalues ---    0.50799   0.51227   0.51553   0.52036   0.53385
     Eigenvalues ---    0.54351   0.56555   0.701651000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-7.17124976D-04 EMin= 7.49953124D-07
 Quartic linear search produced a step of -0.03100.
 Iteration  1 RMS(Cart)=  0.13026323 RMS(Int)=  0.01937014
 Iteration  2 RMS(Cart)=  0.05389139 RMS(Int)=  0.00194164
 Iteration  3 RMS(Cart)=  0.00248684 RMS(Int)=  0.00042109
 New curvilinear step failed, DQL= 5.92D-05 SP=-3.85D-02.
 ITry= 1 IFail=1 DXMaxC= 7.35D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12370631 RMS(Int)=  0.01482778
 Iteration  2 RMS(Cart)=  0.04020071 RMS(Int)=  0.00108889
 Iteration  3 RMS(Cart)=  0.00139635 RMS(Int)=  0.00034424
 New curvilinear step failed, DQL= 3.51D-05 SP=-3.42D-02.
 ITry= 2 IFail=1 DXMaxC= 6.61D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11738719 RMS(Int)=  0.01053593
 Iteration  2 RMS(Cart)=  0.02670748 RMS(Int)=  0.00051475
 Iteration  3 RMS(Cart)=  0.00063689 RMS(Int)=  0.00027450
 New curvilinear step failed, DQL= 2.73D-05 SP=-1.51D-02.
 ITry= 3 IFail=1 DXMaxC= 5.88D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11135645 RMS(Int)=  0.00692757
 Iteration  2 RMS(Cart)=  0.01395054 RMS(Int)=  0.00023494
 Iteration  3 RMS(Cart)=  0.00020091 RMS(Int)=  0.00021210
 New curvilinear step failed, DQL= 2.94D-05 SP=-2.95D-03.
 ITry= 4 IFail=1 DXMaxC= 5.16D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10303234 RMS(Int)=  0.00486596
 Iteration  2 RMS(Cart)=  0.00674242 RMS(Int)=  0.00015792
 Iteration  3 RMS(Cart)=  0.00003783 RMS(Int)=  0.00015723
 New curvilinear step failed, DQL= 5.59D-05 SP=-4.86D-05.
 ITry= 5 IFail=1 DXMaxC= 4.44D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08656622 RMS(Int)=  0.00340847
 Iteration  2 RMS(Cart)=  0.00466936 RMS(Int)=  0.00011035
 Iteration  3 RMS(Cart)=  0.00001512 RMS(Int)=  0.00011018
 Iteration  4 RMS(Cart)=  0.00000629 RMS(Int)=  0.00011021
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011021
 ITry= 6 IFail=0 DXMaxC= 3.71D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622   0.00024   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25074  -0.00009   0.00000   0.00000   0.00000   6.25074
    Z1        3.45363  -0.00004   0.00000   0.00000   0.00000   3.45363
    X8        7.77058   0.00002   0.00000   0.00000   0.00000   7.77058
    Y8        4.32167   0.00000   0.00000   0.00000   0.00000   4.32167
    Z8        4.84353  -0.00001   0.00000   0.00000   0.00000   4.84353
   X34       -5.43845  -0.00001   0.00000   0.00000   0.00000  -5.43845
   Y34       -6.71215  -0.00012   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.00020   0.00000   0.00000   0.00000   4.72044
    R1        2.93117   0.00001   0.00000   0.00042   0.00022   2.93139
    R2        2.07110   0.00007   0.00000   0.00021   0.00005   2.07115
    R3        2.06920  -0.00009   0.00000   0.00035   0.00027   2.06947
    R4        2.07529  -0.00001   0.00000   0.00010   0.00000   2.07529
    R5        2.84042   0.00016   0.00000  -0.00111  -0.00065   2.83978
    R6        2.07006   0.00000   0.00000   0.00067   0.00033   2.07039
    R7        2.07721  -0.00002   0.00000  -0.00002  -0.00001   2.07720
    R8        2.61781   0.00001   0.00000  -0.00143  -0.00070   2.61711
    R9        2.65204  -0.00001   0.00000   0.00089   0.00040   2.65244
   R10        2.66424   0.00002   0.00000   0.00122   0.00060   2.66484
   R11        2.03678  -0.00002   0.00000   0.00008   0.00004   2.03682
   R12        2.57520  -0.00001   0.00000  -0.00090  -0.00054   2.57467
   R13        1.91720  -0.00002   0.00000  -0.00009  -0.00004   1.91715
   R14        2.55083   0.00001   0.00000  -0.00090  -0.00046   2.55036
   R15        2.03824  -0.00001   0.00000  -0.00003  -0.00002   2.03822
   R16        3.83606  -0.00003   0.00000  -0.00438  -0.00226   3.83380
   R17        2.91638   0.00007   0.00000   0.00153   0.00084   2.91722
   R18        2.07336  -0.00006   0.00000  -0.00057  -0.00037   2.07300
   R19        2.07343  -0.00016   0.00000   0.00044   0.00029   2.07373
   R20        2.06803   0.00002   0.00000  -0.00024  -0.00016   2.06787
   R21        2.84475   0.00010   0.00000   0.00091   0.00050   2.84525
   R22        2.07829  -0.00012   0.00000   0.00023   0.00011   2.07841
   R23        2.07854  -0.00012   0.00000  -0.00047  -0.00024   2.07831
   R24        2.61744   0.00015   0.00000   0.00197   0.00098   2.61842
   R25        2.65502  -0.00021   0.00000  -0.00231  -0.00116   2.65386
   R26        2.66748  -0.00010   0.00000  -0.00136  -0.00064   2.66684
   R27        2.03615  -0.00010   0.00000  -0.00053  -0.00027   2.03588
   R28        2.57607   0.00003   0.00000   0.00118   0.00060   2.57666
   R29        1.91792   0.00000   0.00000   0.00012   0.00006   1.91798
   R30        2.54906  -0.00007   0.00000  -0.00044  -0.00021   2.54885
   R31        2.03799  -0.00009   0.00000  -0.00045  -0.00023   2.03776
   R32        3.83270  -0.00007   0.00000   0.00032   0.00018   3.83288
   R33        1.84661  -0.00009   0.00000  -0.00065  -0.00033   1.84628
   R34        1.84540  -0.00004   0.00000  -0.00051  -0.00025   1.84514
   R35        3.90367   0.00035   0.00000   0.00401   0.00201   3.90568
   R36        2.07421  -0.00020  -0.00001   0.00275   0.00143   2.07563
   R37        2.07517  -0.00020  -0.00002   0.00005   0.00006   2.07523
   R38        2.06971  -0.00005  -0.00001  -0.00149  -0.00090   2.06881
   R39        2.91400   0.00009   0.00000   0.00562   0.00284   2.91685
   R40        2.07637  -0.00008  -0.00001   0.00281   0.00139   2.07777
   R41        2.07864   0.00000  -0.00001   0.00173   0.00085   2.07949
   R42        2.94425  -0.00062  -0.00001  -0.02263  -0.01119   2.93306
   R43        2.08018  -0.00014  -0.00001   0.00470   0.00234   2.08252
   R44        2.07007   0.00009  -0.00001   0.00235   0.00117   2.07124
   R45        2.86920  -0.00004   0.00000   0.00840   0.00423   2.87342
   R46        2.44233  -0.00002   0.00000   0.00145   0.00084   2.44318
   R47        2.53869  -0.00006   0.00000  -0.00324  -0.00162   2.53706
   R48        3.74253   0.00021   0.00000   0.00373   0.00200   3.74454
   R49        1.91803   0.00008   0.00000   0.00055   0.00027   1.91830
   R50        1.91606  -0.00013   0.00000  -0.00141  -0.00071   1.91535
    A1        1.94573  -0.00002   0.00000  -0.00080  -0.00038   1.94535
    A2        1.91438   0.00005   0.00000  -0.00051  -0.00031   1.91407
    A3        1.95836  -0.00009   0.00000   0.00192   0.00098   1.95934
    A4        1.88469  -0.00001   0.00000   0.00064   0.00029   1.88499
    A5        1.89035   0.00001   0.00000  -0.00192  -0.00090   1.88946
    A6        1.86723   0.00006   0.00000   0.00069   0.00031   1.86754
    A7        1.97955  -0.00010   0.00000  -0.00407  -0.00228   1.97728
    A8        1.91307   0.00000   0.00000  -0.00078  -0.00032   1.91275
    A9        1.91142  -0.00001   0.00000   0.00403   0.00210   1.91351
   A10        1.88689   0.00008   0.00000  -0.00106  -0.00047   1.88642
   A11        1.91336   0.00004   0.00000   0.00248   0.00131   1.91467
   A12        1.85532  -0.00001   0.00000  -0.00047  -0.00026   1.85506
   A13        2.30712   0.00010   0.00000   0.00132   0.00075   2.30786
   A14        2.14885  -0.00004   0.00000  -0.00110  -0.00069   2.14815
   A15        1.82721  -0.00006   0.00000  -0.00026  -0.00009   1.82712
   A16        1.91353   0.00001   0.00000   0.00011  -0.00002   1.91352
   A17        2.23478  -0.00001   0.00000   0.00051   0.00029   2.23507
   A18        2.13480   0.00001   0.00000  -0.00063  -0.00028   2.13453
   A19        1.91286   0.00009   0.00000   0.00016   0.00007   1.91293
   A20        2.18263  -0.00009   0.00000   0.00067   0.00034   2.18297
   A21        2.18768   0.00000   0.00000  -0.00084  -0.00041   2.18727
   A22        1.91113  -0.00008   0.00000   0.00019   0.00011   1.91124
   A23        2.16727   0.00006   0.00000   0.00035   0.00017   2.16743
   A24        2.20478   0.00002   0.00000  -0.00053  -0.00028   2.20451
   A25        1.86004   0.00003   0.00000  -0.00020  -0.00008   1.85996
   A26        2.19456   0.00077   0.00000  -0.00166  -0.00064   2.19392
   A27        2.22857  -0.00080   0.00000   0.00193   0.00074   2.22931
   A28        1.94522   0.00003   0.00000  -0.00006  -0.00001   1.94521
   A29        1.94601   0.00004   0.00000  -0.00015  -0.00014   1.94586
   A30        1.91602   0.00006   0.00000  -0.00132  -0.00067   1.91535
   A31        1.89950  -0.00004   0.00000   0.00138   0.00069   1.90020
   A32        1.87762  -0.00005   0.00000   0.00170   0.00093   1.87855
   A33        1.87694  -0.00005   0.00000  -0.00152  -0.00078   1.87616
   A34        1.97391   0.00019   0.00000  -0.00119  -0.00053   1.97338
   A35        1.90912  -0.00001   0.00000   0.00020   0.00015   1.90927
   A36        1.90839  -0.00009   0.00000  -0.00026  -0.00022   1.90816
   A37        1.90651  -0.00009   0.00000  -0.00026  -0.00015   1.90636
   A38        1.90521  -0.00003   0.00000   0.00130   0.00063   1.90585
   A39        1.85705   0.00001   0.00000   0.00031   0.00016   1.85721
   A40        2.30876   0.00011   0.00000  -0.00376  -0.00186   2.30690
   A41        2.14801  -0.00007   0.00000   0.00418   0.00208   2.15009
   A42        1.82642  -0.00004   0.00000  -0.00044  -0.00025   1.82617
   A43        1.91294   0.00007   0.00000   0.00045   0.00027   1.91321
   A44        2.23628   0.00002   0.00000  -0.00069  -0.00037   2.23591
   A45        2.13385  -0.00008   0.00000   0.00007   0.00000   2.13385
   A46        1.91377  -0.00002   0.00000   0.00017   0.00010   1.91386
   A47        2.18324  -0.00002   0.00000   0.00044   0.00022   2.18345
   A48        2.18618   0.00004   0.00000  -0.00060  -0.00031   2.18587
   A49        1.91024   0.00011   0.00000   0.00022   0.00013   1.91037
   A50        2.16840  -0.00006   0.00000  -0.00002  -0.00003   2.16837
   A51        2.20455  -0.00004   0.00000  -0.00019  -0.00011   2.20444
   A52        1.86141  -0.00011   0.00000  -0.00040  -0.00026   1.86115
   A53        2.16399   0.00030   0.00000   0.00412   0.00188   2.16587
   A54        2.25770  -0.00019   0.00000  -0.00307  -0.00161   2.25608
   A55        1.94666  -0.00010   0.00000  -0.00030  -0.00018   1.94648
   A56        2.07608   0.00027   0.00000   0.01164   0.00579   2.08187
   A57        2.24324  -0.00013   0.00000  -0.00646  -0.00326   2.23998
   A58        1.88541   0.00004   0.00000   0.00562   0.00273   1.88814
   A59        1.87989  -0.00010   0.00000  -0.00002   0.00004   1.87993
   A60        1.94514   0.00003   0.00000  -0.00183  -0.00097   1.94417
   A61        1.87901  -0.00001   0.00000   0.00165   0.00088   1.87989
   A62        1.94476  -0.00007   0.00000  -0.00515  -0.00262   1.94214
   A63        1.92699   0.00009   0.00001   0.00011   0.00013   1.92712
   A64        1.91801  -0.00008   0.00000  -0.01396  -0.00710   1.91091
   A65        1.89654  -0.00017   0.00000  -0.01006  -0.00515   1.89139
   A66        1.94541   0.00014   0.00001   0.00386   0.00229   1.94770
   A67        1.86296   0.00018   0.00000   0.01052   0.00528   1.86824
   A68        1.91393  -0.00004   0.00000   0.00607   0.00295   1.91688
   A69        1.92512  -0.00003   0.00000   0.00359   0.00171   1.92683
   A70        1.90012  -0.00007   0.00000   0.00474   0.00254   1.90266
   A71        1.91934  -0.00033   0.00000   0.01023   0.00519   1.92453
   A72        2.00256   0.00103   0.00000   0.03872   0.01894   2.02150
   A73        1.86717   0.00006   0.00000  -0.01732  -0.00879   1.85838
   A74        1.88697  -0.00046   0.00000  -0.02910  -0.01449   1.87248
   A75        1.88284  -0.00029   0.00000  -0.01171  -0.00589   1.87695
   A76        2.13820  -0.00109   0.00000  -0.01162  -0.00526   2.13294
   A77        2.06782   0.00088   0.00000   0.01293   0.00617   2.07399
   A78        2.07715   0.00021   0.00000  -0.00140  -0.00098   2.07616
   A79        2.10892  -0.00012   0.00000  -0.00331  -0.00166   2.10726
   A80        2.11654   0.00005   0.00000  -0.00076  -0.00039   2.11615
   A81        2.05764   0.00007   0.00000   0.00388   0.00193   2.05957
   A82        1.92875   0.00001   0.00000   0.00374   0.00144   1.93020
   A83        1.93566  -0.00008   0.00000   0.00439   0.00241   1.93807
   A84        2.02676   0.00001   0.00000   0.00715   0.00367   2.03043
   A85        1.89707  -0.00003   0.00000  -0.01461  -0.00725   1.88982
   A86        2.04034   0.00020   0.00000   0.00367   0.00217   2.04251
   A87        1.60532  -0.00016   0.00000  -0.00859  -0.00454   1.60078
   A88        2.81292   0.00057   0.00000  -0.00737  -0.00301   2.80991
   A89        3.55187  -0.00021   0.00000   0.05688   0.02789   3.57976
    D1       -1.01545   0.00000   0.00000   0.00205   0.00097  -1.01448
    D2        1.09514   0.00003   0.00000  -0.00262  -0.00139   1.09375
    D3        3.12424   0.00002   0.00000  -0.00132  -0.00069   3.12355
    D4       -3.10203  -0.00001   0.00000   0.00209   0.00104  -3.10099
    D5       -0.99144   0.00002   0.00000  -0.00257  -0.00132  -0.99276
    D6        1.03766   0.00001   0.00000  -0.00127  -0.00061   1.03705
    D7        1.10841  -0.00006   0.00000   0.00035   0.00023   1.10864
    D8       -3.06420  -0.00002   0.00000  -0.00431  -0.00212  -3.06632
    D9       -1.03509  -0.00004   0.00000  -0.00301  -0.00142  -1.03651
   D10        2.14566  -0.00011   0.00000  -0.07062  -0.03532   2.11034
   D11       -0.99050  -0.00001   0.00000  -0.05749  -0.02872  -1.01922
   D12        0.02040  -0.00010   0.00000  -0.06622  -0.03311  -0.01271
   D13       -3.11577   0.00000   0.00000  -0.05309  -0.02651   3.14092
   D14       -1.99510  -0.00016   0.00000  -0.06640  -0.03324  -2.02834
   D15        1.15192  -0.00005   0.00000  -0.05327  -0.02663   1.12529
   D16       -3.13324   0.00012   0.00000   0.01438   0.00729  -3.12595
   D17        0.02084   0.00007   0.00000   0.01571   0.00787   0.02872
   D18        0.00365   0.00002   0.00000   0.00301   0.00156   0.00521
   D19       -3.12545  -0.00002   0.00000   0.00434   0.00215  -3.12330
   D20        3.13484  -0.00006   0.00000  -0.01430  -0.00722   3.12762
   D21       -0.00001  -0.00009   0.00000  -0.01338  -0.00672  -0.00673
   D22       -0.00260   0.00002   0.00000  -0.00424  -0.00217  -0.00476
   D23       -3.13744   0.00000   0.00000  -0.00333  -0.00167  -3.13911
   D24       -0.00342  -0.00006   0.00000  -0.00073  -0.00042  -0.00384
   D25       -3.13844  -0.00011   0.00000  -0.01195  -0.00608   3.13867
   D26        3.12653  -0.00001   0.00000  -0.00197  -0.00096   3.12557
   D27       -0.00848  -0.00007   0.00000  -0.01318  -0.00662  -0.01510
   D28        0.00055  -0.00005   0.00000   0.00398   0.00200   0.00255
   D29       -3.13936  -0.00001   0.00000  -0.00332  -0.00162  -3.14098
   D30        3.13537  -0.00003   0.00000   0.00307   0.00150   3.13687
   D31       -0.00454   0.00001   0.00000  -0.00423  -0.00212  -0.00665
   D32        0.00172   0.00007   0.00000  -0.00199  -0.00097   0.00075
   D33        3.13657   0.00013   0.00000   0.00950   0.00483   3.14141
   D34        3.14158   0.00002   0.00000   0.00551   0.00275  -3.13885
   D35       -0.00675   0.00008   0.00000   0.01700   0.00855   0.00180
   D36       -2.52677  -0.00027   0.00000  -0.05737  -0.02871  -2.55548
   D37        1.65136  -0.00018   0.00000  -0.04439  -0.02213   1.62922
   D38       -0.14996   0.00006   0.00000  -0.04011  -0.01988  -0.16983
   D39        0.62278  -0.00034   0.00000  -0.07095  -0.03556   0.58723
   D40       -1.48227  -0.00025   0.00000  -0.05796  -0.02899  -1.51126
   D41        2.99960  -0.00001   0.00000  -0.05369  -0.02673   2.97287
   D42       -1.06060  -0.00001   0.00000  -0.00169  -0.00077  -1.06137
   D43        3.09351  -0.00002   0.00000  -0.00069  -0.00032   3.09319
   D44        1.06628   0.00002   0.00000  -0.00102  -0.00047   1.06581
   D45        1.06592  -0.00001   0.00000  -0.00007   0.00001   1.06593
   D46       -1.06316  -0.00002   0.00000   0.00093   0.00046  -1.06270
   D47       -3.09038   0.00002   0.00000   0.00060   0.00031  -3.09008
   D48       -3.13911   0.00000   0.00000  -0.00291  -0.00148  -3.14059
   D49        1.01500  -0.00001   0.00000  -0.00191  -0.00104   1.01396
   D50       -1.01223   0.00003   0.00000  -0.00224  -0.00119  -1.01342
   D51       -0.03052  -0.00007   0.00000  -0.05904  -0.02961  -0.06013
   D52        3.11244  -0.00015   0.00000  -0.04304  -0.02166   3.09078
   D53        2.10002  -0.00001   0.00000  -0.05978  -0.02989   2.07013
   D54       -1.04021  -0.00009   0.00000  -0.04379  -0.02193  -1.06214
   D55       -2.15918  -0.00006   0.00000  -0.05883  -0.02942  -2.18860
   D56        0.98378  -0.00015   0.00000  -0.04284  -0.02147   0.96230
   D57       -3.14030  -0.00022   0.00000   0.01521   0.00747  -3.13283
   D58       -0.01420  -0.00004   0.00000   0.00251   0.00124  -0.01296
   D59        0.00011  -0.00015   0.00000   0.00136   0.00060   0.00071
   D60        3.12621   0.00004   0.00000  -0.01134  -0.00563   3.12058
   D61        3.14081   0.00015   0.00000  -0.01135  -0.00558   3.13524
   D62       -0.00421   0.00008   0.00000  -0.00800  -0.00397  -0.00818
   D63        0.00026   0.00008   0.00000   0.00088   0.00051   0.00078
   D64        3.13842   0.00001   0.00000   0.00424   0.00213   3.14055
   D65       -0.00044   0.00016   0.00000  -0.00311  -0.00149  -0.00193
   D66        3.12837   0.00023   0.00000   0.04676   0.02356  -3.13125
   D67       -3.12762  -0.00001   0.00000   0.00871   0.00431  -3.12331
   D68        0.00119   0.00005   0.00000   0.05858   0.02936   0.03055
   D69       -0.00056   0.00002   0.00000  -0.00290  -0.00148  -0.00204
   D70        3.14070  -0.00007   0.00000   0.00373   0.00181  -3.14067
   D71       -3.13871   0.00009   0.00000  -0.00626  -0.00310   3.14138
   D72        0.00255   0.00000   0.00000   0.00037   0.00019   0.00275
   D73        0.00061  -0.00011   0.00000   0.00364   0.00180   0.00241
   D74       -3.12729  -0.00019   0.00000  -0.04992  -0.02503   3.13087
   D75       -3.14065  -0.00002   0.00000  -0.00317  -0.00158   3.14096
   D76        0.01465  -0.00009   0.00000  -0.05672  -0.02841  -0.01376
   D77        0.51845  -0.00007   0.00000  -0.04983  -0.02505   0.49340
   D78        2.64639  -0.00018   0.00000  -0.05153  -0.02587   2.62052
   D79       -1.85182  -0.00031   0.00000  -0.06891  -0.03467  -1.88648
   D80       -2.63897   0.00001   0.00000   0.01201   0.00597  -2.63300
   D81       -0.51103  -0.00010   0.00000   0.01030   0.00515  -0.50588
   D82        1.27395  -0.00022   0.00000  -0.00707  -0.00365   1.27030
   D83       -2.06480  -0.00005   0.00000   0.02177   0.01075  -2.05405
   D84        2.09465   0.00001   0.00000   0.02394   0.01220   2.10685
   D85        0.01217  -0.00013   0.00000   0.02682   0.01331   0.02548
   D86        0.86053   0.00015   0.00000   0.05226   0.02600   0.88653
   D87       -1.26319   0.00021   0.00000   0.05444   0.02745  -1.23574
   D88        2.93750   0.00007   0.00000   0.05732   0.02856   2.96607
   D89        3.10944   0.00000   0.00000   0.01453   0.00732   3.11676
   D90        1.07688  -0.00007   0.00000   0.01543   0.00783   1.08471
   D91       -1.04818  -0.00001   0.00000   0.01522   0.00769  -1.04049
   D92       -1.06621   0.00003   0.00000   0.01689   0.00833  -1.05789
   D93       -3.09878  -0.00004   0.00000   0.01779   0.00884  -3.08994
   D94        1.05935   0.00002   0.00000   0.01758   0.00870   1.06805
   D95        1.02094   0.00004   0.00000   0.01568   0.00781   1.02875
   D96       -1.01163  -0.00003   0.00000   0.01658   0.00833  -1.00331
   D97       -3.13669   0.00003   0.00000   0.01636   0.00819  -3.12850
   D98        1.09107  -0.00006   0.00000   0.05049   0.02525   1.11632
   D99       -0.94938   0.00010   0.00000   0.06282   0.03143  -0.91795
   D100      -3.07534  -0.00001   0.00000   0.04270   0.02134  -3.05400
   D101      -3.06420  -0.00009   0.00000   0.03958   0.01982  -3.04438
   D102       1.17854   0.00006   0.00000   0.05191   0.02599   1.20453
   D103      -0.94742  -0.00004   0.00000   0.03179   0.01590  -0.93151
   D104      -1.01734   0.00008  -0.00001   0.05820   0.02908  -0.98827
   D105      -3.05779   0.00024   0.00000   0.07053   0.03525  -3.02254
   D106       1.09944   0.00013   0.00000   0.05040   0.02516   1.12460
   D107       2.35796   0.00017  -0.00001   0.33024   0.16515   2.52311
   D108      -0.79091   0.00012  -0.00001   0.31523   0.15763  -0.63328
   D109      -1.80126   0.00042  -0.00001   0.34062   0.17019  -1.63107
   D110       1.33305   0.00037  -0.00001   0.32560   0.16266   1.49572
   D111       0.21227   0.00011  -0.00001   0.29941   0.14980   0.36207
   D112      -2.93660   0.00006  -0.00001   0.28440   0.14228  -2.79432
   D113      -0.72121  -0.00007   0.00000  -0.02106  -0.01033  -0.73154
   D114       1.45683   0.00031   0.00000  -0.01429  -0.00688   1.44995
   D115      -2.78636   0.00018   0.00000  -0.02480  -0.01225  -2.79861
   D116       2.54179  -0.00028   0.00000  -0.02195  -0.01100   2.53079
   D117      -1.56335   0.00010   0.00000  -0.01519  -0.00754  -1.57090
   D118       0.47664  -0.00003   0.00000  -0.02570  -0.01291   0.46373
   D119      -3.11373  -0.00004   0.00000   0.01570   0.00787  -3.10586
   D120       0.04215   0.00001   0.00000   0.03196   0.01600   0.05815
   D121       0.02085  -0.00009   0.00000   0.00117   0.00057   0.02142
   D122      -3.10646  -0.00005   0.00000   0.01743   0.00870  -3.09776
         Item               Value     Threshold  Converged?
 Maximum Force            0.001097     0.000450     NO 
 RMS     Force            0.000180     0.000300     YES
 Maximum Displacement     0.371483     0.001800     NO 
 RMS     Displacement     0.087276     0.001200     NO 
 Predicted change in Energy=-3.350039D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062079    3.307748    1.827583
      2          6           0       -4.082220    2.690890    0.404423
      3          6           0       -2.717827    2.310744   -0.097734
      4          6           0       -2.181054    1.102561   -0.510236
      5          7           0       -1.664489    3.229781   -0.224116
      6          6           0       -0.553033    2.590630   -0.685022
      7          7           0       -0.830140    1.283120   -0.872191
      8          6           0        4.112011    2.286930    2.563084
      9          6           0        4.905019    1.556896    1.457967
     10          6           0        4.021333    0.949854    0.400825
     11          6           0        2.643926    0.873271    0.271213
     12          7           0        4.521621    0.288780   -0.732723
     13          6           0        3.485192   -0.157413   -1.498159
     14          7           0        2.317318    0.180375   -0.914027
     15          1           0       -3.614987    2.621427    2.555802
     16          1           0       -5.086076    3.523558    2.150289
     17          1           0       -3.507951    4.255247    1.862533
     18          1           0       -4.708013    1.791597    0.402622
     19          1           0       -4.552269    3.394953   -0.296720
     20          1           0       -2.672369    0.145574   -0.577508
     21          1           0       -1.722380    4.217404    0.000577
     22          1           0        0.393046    3.075442   -0.867300
     23          1           0        3.521427    3.115210    2.152556
     24          1           0        3.440238    1.601604    3.095311
     25          1           0        4.804523    2.706521    3.299150
     26          1           0        5.521554    0.767261    1.911864
     27          1           0        5.603125    2.262466    0.984299
     28          1           0        1.890910    1.245687    0.945707
     29          1           0        5.505416    0.164272   -0.948997
     30          1           0        3.603281   -0.698067   -2.423664
     31          8           0        0.425217   -0.247957   -3.606899
     32          1           0        0.120226   -1.061264   -4.054178
     33          1           0        0.553575    0.483133   -4.241251
     34          6           0       -2.877904   -3.551916    2.497947
     35          1           0       -2.086360   -3.698373    3.245237
     36          1           0       -3.245014   -2.520620    2.585243
     37          1           0       -3.704858   -4.222483    2.752902
     38          6           0       -2.366751   -3.845618    1.071432
     39          1           0       -3.188693   -3.714416    0.353023
     40          1           0       -2.061595   -4.901770    1.023001
     41          6           0       -1.180055   -2.921500    0.688282
     42          1           0       -0.328726   -3.135440    1.354554
     43          1           0       -1.447804   -1.871548    0.853337
     44          6           0       -0.677581   -3.047031   -0.741347
     45          8           0       -0.244145   -2.029743   -1.411256
     46          7           0       -0.668695   -4.258229   -1.320465
     47          1           0       -0.310612   -4.380294   -2.262455
     48          1           0       -1.035090   -5.072781   -0.841335
     49         30           0        0.420230   -0.167479   -1.541678
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551226   0.000000
     3  C    2.551054   1.502745   0.000000
     4  C    3.723775   2.640799   1.384915   0.000000
     5  N    3.156578   2.555560   1.403611   2.207662   0.000000
     6  C    4.375025   3.694875   2.260437   2.212544   1.362455
     7  N    4.672615   3.766642   2.284548   1.410172   2.214866
     8  C    8.270356   8.483421   7.329885   7.102866   6.482701
     9  C    9.143902   9.119560   7.816411   7.368357   6.984726
    10  C    8.540308   8.288474   6.893248   6.270803   6.157694
    11  C    7.302018   6.968682   5.563349   4.893227   4.935680
    12  N    9.452472   9.004960   7.543285   6.755560   6.868488
    13  C    8.945904   8.306526   6.821322   5.888113   6.294083
    14  N    7.615352   6.999649   5.527883   4.609645   5.062573
    15  H    1.096007   2.202626   2.818275   3.709947   3.449998
    16  H    1.095118   2.179245   3.483264   4.623718   4.175088
    17  H    1.098196   2.214290   2.871939   4.162945   2.967159
    18  H    2.178637   1.095604   2.116768   2.773734   3.424063
    19  H    2.181869   1.099206   2.140159   3.305043   2.893410
    20  H    4.208930   3.070912   2.218154   1.077840   3.263900
    21  H    3.104773   2.839398   2.153121   3.189601   1.014513
    22  H    5.211958   4.668316   3.294621   3.262783   2.161240
    23  H    7.592907   7.813544   6.681262   6.607534   5.705736
    24  H    7.797616   8.063175   6.972817   6.696861   6.302999
    25  H    9.007975   9.346330   8.263245   8.116798   7.384804
    26  H    9.914999   9.909854   8.620222   8.081409   7.890858
    27  H    9.758069   9.712143   8.391148   8.010772   7.430625
    28  H    6.361436   6.169269   4.843921   4.326794   4.236269
    29  H   10.446425  10.006914   8.541295   7.755948   7.831369
    30  H    9.637292   8.862846   7.376944   6.353110   6.929315
    31  O    7.893824   6.711522   5.360962   4.266834   5.282495
    32  H    8.436530   7.184590   5.922704   4.747373   6.022263
    33  H    8.131018   6.924383   5.586677   4.667158   5.348014
    34  C    6.993329   6.693717   6.413577   5.585599   7.407660
    35  H    7.416127   7.271613   6.905338   6.096024   7.759750
    36  H    5.933929   5.711105   5.551429   4.882769   6.592243
    37  H    7.595275   7.311120   7.196069   6.428541   8.280217
    38  C    7.390301   6.790705   6.276224   5.198137   7.227233
    39  H    7.228272   6.467532   6.060317   4.996381   7.132893
    40  H    8.487960   7.881246   7.328509   6.198151   8.236208
    41  C    6.957557   6.324718   5.509895   4.316423   6.237420
    42  H    7.461658   6.995540   6.121916   4.986904   6.692720
    43  H    5.882915   5.287486   4.473148   3.352955   5.218373
    44  C    7.644439   6.769645   5.769107   4.419611   6.374942
    45  O    7.318163   6.349165   5.165682   3.791409   5.575776
    46  N    8.869570   7.932065   6.988950   5.628656   7.633079
    47  H    9.481978   8.446237   7.433081   6.052316   7.993814
    48  H    9.301562   8.432763   7.609270   6.289492   8.349230
    49  Zn   6.596985   5.677115   4.251348   3.073037   4.198023
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349593   0.000000
     8  C    5.692544   6.101935   0.000000
     9  C    5.954103   6.196502   1.543727   0.000000
    10  C    4.979562   5.026771   2.543886   1.505640   0.000000
    11  C    3.752900   3.680283   3.066982   2.643534   1.385610
    12  N    5.572513   5.445136   3.875916   2.560124   1.404364
    13  C    4.951786   4.592282   4.781360   3.700466   2.262660
    14  N    3.755088   3.335309   4.443961   3.770592   2.285739
    15  H    4.458638   4.614930   7.734239   8.656152   8.108728
    16  H    5.427506   5.680488   9.290019  10.206324   9.624421
    17  H    4.241759   4.845919   7.901194   8.844368   8.351786
    18  H    4.368670   4.113587   9.094272   9.673636   8.769836
    19  H    4.097756   4.318015   9.191080   9.792736   8.942692
    20  H    3.237505   2.185099   7.776667   7.971939   6.812463
    21  H    2.117502   3.188705   6.658325   7.288670   6.620221
    22  H    1.078580   2.169937   5.120545   5.298184   4.392122
    23  H    4.992820   5.607297   1.096983   2.196617   2.829706
    24  H    5.587066   5.837691   1.097368   2.197380   2.832438
    25  H    6.677609   7.153711   1.094268   2.172946   3.478441
    26  H    6.853400   6.954213   2.172623   1.099845   2.137110
    27  H    6.386909   6.767021   2.171769   1.099792   2.136693
    28  H    3.231254   3.272654   2.938263   3.073129   2.218810
    29  H    6.531593   6.434049   4.333816   2.844882   2.154452
    30  H    5.577934   5.097782   5.834095   4.674018   3.296688
    31  O    4.189501   3.376203   7.621469   6.998499   5.516217
    32  H    5.014062   4.065017   8.422167   7.754531   6.253822
    33  H    4.279356   3.728969   7.887657   7.250457   5.813093
    34  C    7.298437   6.239290   9.107979   9.367786   8.500783
    35  H    7.572951   6.583812   8.643437   8.927014   8.185390
    36  H    6.638242   5.679252   8.788564   9.182588   8.343601
    37  H    8.256623   7.191451  10.174082  10.450266   9.590587
    38  C    6.913753   5.695858   9.044752   9.067260   8.015852
    39  H    6.912152   5.660326   9.705710   9.721925   8.587327
    40  H    7.831293   6.584914   9.600140   9.509852   8.463488
    41  C    5.715128   4.498483   7.658237   7.594510   6.490335
    42  H    6.082603   4.973276   7.112157   7.029993   6.043363
    43  H    4.803977   3.648409   7.150365   7.244182   6.170619
    44  C    5.639318   4.334813   7.893706   7.562972   6.273710
    45  O    4.687288   3.407204   7.307882   6.900023   5.509622
    46  N    6.879247   5.561795   8.987559   8.520661   7.216879
    47  H    7.151282   5.854656   9.343302   8.734677   7.366769
    48  H    7.680148   6.359279   9.604586   9.193711   7.961313
    49  Zn   3.047665   2.028761   6.041725   5.664333   4.241426
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207998   0.000000
    13  C    2.213756   1.363512   0.000000
    14  N    1.411230   2.214402   1.348793   0.000000
    15  H    6.888352   9.080750   8.635340   7.293194   0.000000
    16  H    8.384979  10.539610  10.016354   8.682001   1.772677
    17  H    7.198309   9.324282   8.925797   7.632012   1.778046
    18  H    7.410236   9.419852   8.633667   7.326996   2.553333
    19  H    7.646349   9.600723   8.869247   7.609586   3.100601
    20  H    5.432575   7.197089   6.233375   5.001143   4.103170
    21  H    5.506460   7.413458   6.964484   5.783879   3.557847
    22  H    3.348467   4.982843   4.517820   3.476552   5.290377
    23  H    3.055446   4.161001   4.902968   4.412149   7.164833
    24  H    3.023262   4.188883   4.918957   4.399504   7.148937
    25  H    4.146973   4.709725   5.740813   5.506220   8.452689
    26  H    3.314169   2.867516   4.077996   4.312450   9.344997
    27  H    3.345925   2.830769   4.062518   4.328426   9.357995
    28  H    1.077344   3.263961   3.237732   2.185251   5.899149
    29  H    3.190567   1.014953   2.118105   3.188331  10.074869
    30  H    3.263714   2.162521   1.078338   2.168955   9.376434
    31  O    4.606471   5.032842   3.717314   3.318897   7.907939
    32  H    5.368472   5.676879   4.321247   4.028577   8.438356
    33  H    4.988398   5.300277   4.065616   3.777946   8.255249
    34  C    7.418303   8.940980   8.245029   7.249958   6.217460
    35  H    7.219443   8.682567   8.128986   7.192812   6.538493
    36  H    7.180031   8.900687   8.219160   7.104914   5.155423
    37  H    8.510731  10.008797   9.289410   8.312528   6.847337
    38  C    6.929296   8.233947   7.379085   6.487771   6.751601
    39  H    7.421119   8.755191   7.785878   6.862286   6.721374
    40  H    7.487203   8.565226   7.722177   6.982489   7.833326
    41  C    5.403431   6.695839   5.846814   4.941724   6.335658
    42  H    5.106863   6.293478   5.617169   4.810679   6.736766
    43  H    4.961366   6.543442   5.727325   4.637899   5.270853
    44  C    5.237027   6.177330   5.123606   4.406289   7.185469
    45  O    4.427092   5.343077   4.173862   3.419496   6.980939
    46  N    6.311830   6.925324   5.839782   5.364949   8.428271
    47  H    6.538250   6.891357   5.729311   5.433597   9.119133
    48  H    7.080145   7.722381   6.710083   6.232141   8.797570
    49  Zn   3.051976   4.205233   3.065287   2.028273   6.391425
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763136   0.000000
    18  H    2.489370   3.105005   0.000000
    19  H    2.507857   2.548152   1.756157   0.000000
    20  H    4.967659   4.851948   2.795333   3.764482   0.000000
    21  H    4.051806   2.580034   3.867839   2.961938   4.220954
    22  H    6.271159   4.905273   5.411263   4.988366   4.250280
    23  H    8.617184   7.127128   8.516919   8.441669   7.391556
    24  H    8.791188   7.539157   8.583744   8.865785   7.278296
    25  H    9.990564   8.576692   9.985755  10.047575   8.802888
    26  H   10.962474   9.679899  10.390915  10.642580   8.586259
    27  H   10.826306   9.367720  10.338261  10.298328   8.683564
    28  H    7.437610   6.248657   6.643699   6.904891   4.934972
    29  H   11.535601  10.289877  10.430206  10.583941   8.186241
    30  H   10.688690   9.668320   9.124907   9.369616   6.595742
    31  O    8.817250   8.103292   6.825400   7.000247   4.350531
    32  H    9.307072   8.742792   7.163363   7.470513   4.619771
    33  H    9.049952   8.245060   7.138763   7.078676   4.893227
    34  C    7.420191   7.858276   6.024353   7.672852   4.813741
    35  H    7.896423   8.197125   6.715154   8.303099   5.452772
    36  H    6.333307   6.819370   5.049694   6.708847   4.176063
    37  H    7.891265   8.526631   6.534470   8.248857   5.589060
    38  C    7.928646   8.219014   6.140603   7.685974   4.329206
    39  H    7.695356   8.117639   5.712002   7.268056   4.003999
    40  H    9.022440   9.308475   7.224234   8.762462   5.330137
    41  C    7.676799   7.635683   5.894181   7.227699   3.638155
    42  H    8.222398   8.061499   6.660332   7.950538   4.471083
    43  H    6.635230   6.542193   4.924503   6.220640   2.759648
    44  C    8.424312   8.253147   6.400419   7.530609   3.768124
    45  O    8.183401   7.802001   6.149708   7.016371   3.365029
    46  N    9.597688   9.522191   7.475661   8.642997   4.894914
    47  H   10.234659  10.090147   8.033182   9.072499   5.375912
    48  H    9.962798  10.021878   7.884001   9.185297   5.475539
    49  Zn   7.587739   6.824936   5.823844   6.242322   3.254504
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555840   0.000000
    23  H    5.774371   4.348319   0.000000
    24  H    6.562958   5.211512   1.785044   0.000000
    25  H    7.467517   6.079189   1.768627   1.767389   0.000000
    26  H    8.248096   6.273200   3.093753   2.535459   2.489865
    27  H    7.645425   5.588763   2.534850   3.093734   2.488672
    28  H    4.772864   2.979697   2.758657   2.673555   4.020183
    29  H    8.340900   5.883699   4.718462   4.763121   5.000104
    30  H    7.642085   5.193000   5.957313   5.981151   6.766448
    31  O    6.129071   4.307136   7.353144   7.578314   8.694871
    32  H    6.906559   5.229049   8.217947   8.320369   9.497909
    33  H    6.092442   4.257861   7.524410   7.962974   8.937095
    34  C    8.242234   8.120707   9.247773   8.175239   9.941310
    35  H    8.562700   8.303312   8.891915   7.658689   9.407967
    36  H    7.375627   7.514748   8.816719   7.870546   9.624329
    37  H    9.095999   9.119122  10.316073   9.224404  10.987222
    38  C    8.159305   7.699106   9.181100   8.215195   9.965963
    39  H    8.073912   7.773045   9.742065   8.928771  10.667690
    40  H    9.182578   8.557711   9.834531   8.766899  10.498120
    41  C    7.192427   6.392011   7.790373   6.899230   8.620118
    42  H    7.605250   6.635710   7.384518   6.298802   8.016246
    43  H    6.154504   5.551759   7.158840   6.401733   8.126027
    44  C    7.376589   6.216654   7.998722   7.299739   8.915292
    45  O    6.573074   5.173473   7.304165   6.860795   8.373122
    46  N    8.642439   7.423974   9.164421   8.409522   9.990231
    47  H    9.001934   7.617716   9.505758   8.863275  10.359489
    48  H    9.353540   8.272472   9.837095   8.948361  10.571767
    49  Zn   5.118254   3.312410   5.834452   5.809627   7.135511
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761439   0.000000
    28  H    3.787338   3.849139   0.000000
    29  H    2.923761   2.854750   4.221850   0.000000
    30  H    4.962234   4.937444   4.250066   2.556637   0.000000
    31  O    7.580241   7.361525   5.010534   5.748286   3.420925
    32  H    8.252969   8.154484   5.784133   6.335958   3.862921
    33  H    7.913430   7.481334   5.410590   5.954943   3.741599
    34  C    9.463069  10.393557   6.940319   9.796506   8.623947
    35  H    8.921891   9.988575   6.749092   9.494561   8.573814
    36  H    9.387029  10.184817   6.576538   9.811704   8.678133
    37  H   10.522907  11.481336   8.029910  10.852503   9.624304
    38  C    9.176619  10.041674   6.638137   9.062691   7.600267
    39  H    9.918862  10.649775   7.124343   9.608695   7.933427
    40  H    9.509582  10.491697   7.308864   9.317361   7.851206
    41  C    7.746979   8.542404   5.182909   7.543089   6.124391
    42  H    7.054604   8.028781   4.928307   7.087430   5.972972
    43  H    7.527001   8.174523   4.568665   7.465939   6.134269
    44  C    7.747104   8.403325   5.279273   6.970297   5.164649
    45  O    7.218701   7.638868   4.565323   6.171291   4.195356
    46  N    8.603644   9.336334   6.479213   7.603694   5.669354
    47  H    8.828161   9.467838   6.840370   7.496962   5.376182
    48  H    9.201945  10.060054   7.188744   8.379531   6.569351
    49  Zn   6.230906   6.256803   3.216678   5.130346   3.345330
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977008   0.000000
    33  H    0.976407   1.614914   0.000000
    34  C    7.687386   7.623810   8.571666   0.000000
    35  H    8.072494   8.068757   8.972277   1.098377   0.000000
    36  H    7.548392   7.585280   8.369757   1.098164   1.779094
    37  H    8.561626   8.423830   9.444323   1.094767   1.771051
    38  C    6.528785   6.341101   7.449227   1.543529   2.196754
    39  H    6.384174   6.116501   7.261635   2.173406   3.095206
    40  H    7.019842   6.729605   7.971740   2.159614   2.527274
    41  C    5.307853   5.257579   6.236769   2.560274   2.821869
    42  H    5.789819   5.810176   6.722020   2.824731   2.642131
    43  H    5.102741   5.215265   5.958596   2.752011   3.076724
    44  C    4.154801   3.943935   5.121243   3.948335   4.278055
    45  O    2.905797   2.838266   3.867787   4.953339   5.278353
    46  N    4.744123   4.279740   5.701355   4.467634   4.813403
    47  H    4.407401   3.796295   5.321219   5.471620   5.826918
    48  H    5.749762   5.267769   6.704585   4.106068   4.437819
    49  Zn   2.066795   2.683563   2.780067   6.216967   6.454825
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.770849   0.000000
    38  C    2.195129   2.181719   0.000000
    39  H    2.532020   2.506786   1.099506   0.000000
    40  H    3.083984   2.480786   1.100419   1.768906   0.000000
    41  C    2.832530   3.511388   1.552110   2.185347   2.193312
    42  H    3.224490   3.812520   2.176708   3.085076   2.496535
    43  H    2.578906   3.772205   2.188374   2.584022   3.096413
    44  C    4.234976   4.770311   2.603306   2.819350   2.910064
    45  O    5.021771   5.841648   3.737191   3.823764   4.180583
    46  N    4.991119   5.080540   2.962232   3.073546   2.801098
    47  H    5.963999   6.058021   3.953276   3.945564   3.759269
    48  H    4.810273   4.557324   2.633995   2.812411   2.135113
    49  Zn   6.000230   7.204362   5.303236   5.403238   5.928790
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.102021   0.000000
    43  H    1.096054   1.760959   0.000000
    44  C    1.520551   2.126574   2.125564   0.000000
    45  O    2.465607   2.979836   2.569476   1.292873   0.000000
    46  N    2.466454   2.920953   3.320945   1.342557   2.270382
    47  H    3.404535   3.825278   4.158747   2.055730   2.500809
    48  H    2.643625   3.012337   3.645565   2.059484   3.195385
    49  Zn   3.888221   4.214011   3.482744   3.183951   1.981523
                   46         47         48         49
    46  N    0.000000
    47  H    1.015120   0.000000
    48  H    1.013561   1.738962   0.000000
    49  Zn   4.238978   4.336066   5.164342   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.341957   -4.512954    1.036991
      2          6           0        3.428150   -3.651326   -0.250049
      3          6           0        2.174986   -2.869464   -0.526657
      4          6           0        1.935274   -1.512062   -0.660769
      5          7           0        0.918335   -3.471228   -0.696459
      6          6           0       -0.022739   -2.510533   -0.914924
      7          7           0        0.562606   -1.294580   -0.899657
      8          6           0       -4.249101   -1.759495    2.823908
      9          6           0       -4.899874   -0.660936    1.956293
     10          6           0       -3.959393   -0.083949    0.931826
     11          6           0       -2.617957   -0.310194    0.668619
     12          7           0       -4.346618    0.885574   -0.007492
     13          6           0       -3.280975    1.216233   -0.791225
     14          7           0       -2.201819    0.504912   -0.405626
     15          1           0        3.128449   -3.897222    1.918194
     16          1           0        4.296608   -5.022978    1.203728
     17          1           0        2.570294   -5.291095    0.965814
     18          1           0        4.258944   -2.942460   -0.162652
     19          1           0        3.661046   -4.294668   -1.110354
     20          1           0        2.646653   -0.703748   -0.612735
     21          1           0        0.739436   -4.469003   -0.655511
     22          1           0       -1.069897   -2.713296   -1.075182
     23          1           0       -3.912988   -2.606493    2.213175
     24          1           0       -3.394537   -1.369902    3.391495
     25          1           0       -4.977737   -2.140112    3.546157
     26          1           0       -5.268083    0.146884    2.605531
     27          1           0       -5.781321   -1.075082    1.445335
     28          1           0       -1.942540   -0.974448    1.181695
     29          1           0       -5.278815    1.278338   -0.090407
     30          1           0       -3.316471    1.940258   -1.589560
     31          8           0       -0.434394    0.995115   -3.171667
     32          1           0        0.037175    1.785134   -3.500359
     33          1           0       -0.782051    0.453951   -3.906274
     34          6           0        3.968222    2.163782    3.020835
     35          1           0        3.287247    2.343080    3.863782
     36          1           0        4.068386    1.078531    2.886074
     37          1           0        4.951659    2.557162    3.297636
     38          6           0        3.459703    2.843671    1.731788
     39          1           0        4.175678    2.666064    0.916466
     40          1           0        3.428054    3.930356    1.902191
     41          6           0        2.056988    2.318875    1.324329
     42          1           0        1.330228    2.592389    2.106289
     43          1           0        2.061339    1.224023    1.273204
     44          6           0        1.514290    2.837260    0.001895
     45          8           0        0.797692    2.102549   -0.784366
     46          7           0        1.774760    4.105833   -0.352133
     47          1           0        1.401012    4.491219   -1.213678
     48          1           0        2.363656    4.700804    0.219285
     49         30           0       -0.321194    0.512132   -1.165289
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1997135      0.1579307      0.1204458
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.6655814163 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47361.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999967    0.002120    0.000354    0.007892 Ang=   0.94 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09167723     A.U. after   10 cycles
            NFock= 10  Conv=0.94D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47361.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000151998   -0.000444572    0.000100349
      3        6          -0.000012640    0.000488035   -0.000575613
      4        6           0.000281519    0.000000303    0.000040293
      5        7           0.000049498   -0.000134824    0.000451001
      6        6           0.000540559    0.000131856   -0.000209117
      7        7          -0.001008681   -0.000673501   -0.000076481
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000054971    0.000329681   -0.000297960
     10        6          -0.000440706   -0.000389035    0.000424748
     11        6           0.000378487   -0.000333630    0.000238592
     12        7           0.000070571    0.000084241   -0.000308414
     13        6           0.000052196   -0.000427987    0.000312275
     14        7          -0.000074092    0.000841175   -0.000434858
     15        1           0.000001256   -0.000090595   -0.000000090
     16        1           0.000156861   -0.000075919    0.000010153
     17        1           0.000096986   -0.000128076   -0.000229960
     18        1          -0.000047363    0.000168035   -0.000002583
     19        1           0.000089005    0.000124130    0.000208037
     20        1          -0.000058385    0.000035102   -0.000051386
     21        1          -0.000124569    0.000016253   -0.000011268
     22        1          -0.000025614    0.000002102   -0.000042878
     23        1          -0.000042631    0.000048854    0.000050205
     24        1           0.000109548    0.000197892   -0.000120152
     25        1          -0.000026076    0.000116974    0.000069807
     26        1          -0.000112560    0.000093780   -0.000053885
     27        1           0.000024092   -0.000114101    0.000051469
     28        1          -0.000020666    0.000051610   -0.000066665
     29        1          -0.000002747    0.000042647    0.000025042
     30        1           0.000027926    0.000042158   -0.000010005
     31        8          -0.000485730    0.000108344   -0.000161840
     32        1           0.000066136   -0.000073549    0.000004904
     33        1           0.000150929    0.000034064   -0.000065789
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000591930    0.000114051   -0.000327141
     36        1           0.000078585   -0.000267896    0.000126499
     37        1          -0.000122375   -0.000077418    0.000092022
     38        6          -0.001328718   -0.000298826   -0.000437891
     39        1           0.000508573    0.000045678    0.000155764
     40        1           0.000271234    0.000069536    0.000106031
     41        6           0.001432314    0.000184780   -0.000712642
     42        1          -0.000168259    0.000356681   -0.000111393
     43        1          -0.000561799    0.000033084   -0.000006928
     44        6          -0.000375068   -0.001033635   -0.000001952
     45        8           0.000475302    0.000613191    0.001086669
     46        7          -0.000656755    0.000227420   -0.000023372
     47        1          -0.000096442    0.000047513   -0.000039081
     48        1           0.000113898   -0.000276980    0.000220291
     49       30           0.000860036   -0.000070578    0.000402201
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001432314 RMS     0.000335938

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001207801 RMS     0.000207341
 Search for a local minimum.
 Step number  64 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   47   46   63   64
 DE= -3.01D-04 DEPred=-3.35D-04 R= 8.99D-01
 TightC=F SS=  1.41D+00  RLast= 4.28D-01 DXNew= 6.3067D-01 1.2836D+00
 Trust test= 8.99D-01 RLast= 4.28D-01 DXMaxT set to 6.31D-01
 ITU=  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1
 ITU=  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1
 ITU= -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
     Eigenvalues ---    0.00001   0.00064   0.00100   0.00163   0.00220
     Eigenvalues ---    0.00242   0.00247   0.00250   0.00371   0.00619
     Eigenvalues ---    0.00811   0.00915   0.01296   0.01442   0.01543
     Eigenvalues ---    0.01906   0.01931   0.02005   0.02052   0.02191
     Eigenvalues ---    0.02266   0.02300   0.02442   0.02492   0.03182
     Eigenvalues ---    0.03272   0.03471   0.03735   0.03834   0.03986
     Eigenvalues ---    0.04039   0.04144   0.04349   0.04535   0.04713
     Eigenvalues ---    0.04858   0.05002   0.05282   0.05329   0.05344
     Eigenvalues ---    0.05377   0.05479   0.05514   0.05552   0.05594
     Eigenvalues ---    0.05802   0.06508   0.08533   0.09529   0.09566
     Eigenvalues ---    0.09703   0.11157   0.11733   0.11781   0.12177
     Eigenvalues ---    0.12911   0.13035   0.13256   0.13504   0.14534
     Eigenvalues ---    0.15248   0.15487   0.15659   0.15861   0.15949
     Eigenvalues ---    0.15955   0.15985   0.16001   0.16002   0.16022
     Eigenvalues ---    0.16027   0.16031   0.16068   0.16095   0.16110
     Eigenvalues ---    0.16148   0.16212   0.16305   0.16449   0.16506
     Eigenvalues ---    0.20232   0.20843   0.21202   0.22305   0.23054
     Eigenvalues ---    0.23331   0.23647   0.23954   0.24641   0.24955
     Eigenvalues ---    0.25683   0.25956   0.26330   0.27761   0.27841
     Eigenvalues ---    0.30331   0.31424   0.31650   0.32054   0.32555
     Eigenvalues ---    0.33203   0.33510   0.33724   0.33868   0.33913
     Eigenvalues ---    0.33985   0.33994   0.34063   0.34120   0.34164
     Eigenvalues ---    0.34176   0.34191   0.34287   0.34591   0.34959
     Eigenvalues ---    0.36001   0.36228   0.36401   0.36441   0.36601
     Eigenvalues ---    0.39577   0.40164   0.42675   0.43086   0.44535
     Eigenvalues ---    0.45038   0.45117   0.45266   0.45332   0.45890
     Eigenvalues ---    0.50442   0.50835   0.51462   0.51772   0.53290
     Eigenvalues ---    0.53596   0.56347   0.700771000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   8.32D-06 Eigenvector:
                         D107      D109      D108      D110      D111
   1                    0.40686   0.40588   0.39013   0.38916   0.38546
                         D112      D116      D118      D117      D113
   1                    0.36873   0.08726   0.07084   0.07014   0.06531
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    64   63
 RFO step:  Lambda=-5.15578854D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31012   -0.31012
 Iteration  1 RMS(Cart)=  0.22447434 RMS(Int)=  0.28630645
 Iteration  2 RMS(Cart)=  0.19068033 RMS(Int)=  0.25764098
 Iteration  3 RMS(Cart)=  0.11880615 RMS(Int)=  0.22420973
 Iteration  4 RMS(Cart)=  0.09271591 RMS(Int)=  0.19298629
 Iteration  5 RMS(Cart)=  0.08659943 RMS(Int)=  0.16256408
 Iteration  6 RMS(Cart)=  0.08397851 RMS(Int)=  0.13262088
 Iteration  7 RMS(Cart)=  0.08176104 RMS(Int)=  0.10325841
 Iteration  8 RMS(Cart)=  0.08027890 RMS(Int)=  0.07470433
 Iteration  9 RMS(Cart)=  0.07978742 RMS(Int)=  0.04759895
 Iteration 10 RMS(Cart)=  0.08025615 RMS(Int)=  0.02536741
 Iteration 11 RMS(Cart)=  0.04462719 RMS(Int)=  0.02032573
 Iteration 12 RMS(Cart)=  0.00687061 RMS(Int)=  0.02024979
 Iteration 13 RMS(Cart)=  0.00046874 RMS(Int)=  0.02024955
 Iteration 14 RMS(Cart)=  0.00008876 RMS(Int)=  0.02024955
 Iteration 15 RMS(Cart)=  0.00001961 RMS(Int)=  0.02024954
 Iteration 16 RMS(Cart)=  0.00000533 RMS(Int)=  0.02024954
 Iteration 17 RMS(Cart)=  0.00000107 RMS(Int)=  0.02024954
 Iteration 18 RMS(Cart)=  0.00000013 RMS(Int)=  0.02024954
 Iteration  1 RMS(Cart)=  0.21830546 RMS(Int)=  0.25624673
 Iteration  2 RMS(Cart)=  0.18060156 RMS(Int)=  0.22569179
 Iteration  3 RMS(Cart)=  0.10757936 RMS(Int)=  0.19252305
 Iteration  4 RMS(Cart)=  0.08971276 RMS(Int)=  0.16169669
 Iteration  5 RMS(Cart)=  0.08576325 RMS(Int)=  0.13144949
 Iteration  6 RMS(Cart)=  0.08337749 RMS(Int)=  0.10168096
 Iteration  7 RMS(Cart)=  0.08132672 RMS(Int)=  0.07258968
 Iteration  8 RMS(Cart)=  0.08004005 RMS(Int)=  0.04473798
 Iteration  9 RMS(Cart)=  0.07971227 RMS(Int)=  0.02154281
 Iteration 10 RMS(Cart)=  0.03715980 RMS(Int)=  0.01693570
 Iteration 11 RMS(Cart)=  0.00445739 RMS(Int)=  0.01689708
 Iteration 12 RMS(Cart)=  0.00008255 RMS(Int)=  0.01689707
 Iteration 13 RMS(Cart)=  0.00000340 RMS(Int)=  0.01689707
 Iteration 14 RMS(Cart)=  0.00000014 RMS(Int)=  0.01689707
 ITry= 2 IFail=0 DXMaxC= 4.26D+00 DCOld= 4.89D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.20979274 RMS(Int)=  0.22600198
 Iteration  2 RMS(Cart)=  0.16547170 RMS(Int)=  0.19356614
 Iteration  3 RMS(Cart)=  0.10042083 RMS(Int)=  0.16094954
 Iteration  4 RMS(Cart)=  0.08792415 RMS(Int)=  0.13037836
 Iteration  5 RMS(Cart)=  0.08495741 RMS(Int)=  0.10031876
 Iteration  6 RMS(Cart)=  0.08275308 RMS(Int)=  0.07079435
 Iteration  7 RMS(Cart)=  0.08088842 RMS(Int)=  0.04227855
 Iteration  8 RMS(Cart)=  0.07979908 RMS(Int)=  0.01803426
 Iteration  9 RMS(Cart)=  0.03085590 RMS(Int)=  0.01373135
 Iteration 10 RMS(Cart)=  0.00269164 RMS(Int)=  0.01371244
 New curvilinear step failed, DQL= 3.42D-03 SP=-1.68D-03.
 ITry= 3 IFail=1 DXMaxC= 3.58D+00 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.19787582 RMS(Int)=  0.19571830
 Iteration  2 RMS(Cart)=  0.14201648 RMS(Int)=  0.16325861
 Iteration  3 RMS(Cart)=  0.09537711 RMS(Int)=  0.13138002
 Iteration  4 RMS(Cart)=  0.08705212 RMS(Int)=  0.10097231
 Iteration  5 RMS(Cart)=  0.08434961 RMS(Int)=  0.07110407
 Iteration  6 RMS(Cart)=  0.08225234 RMS(Int)=  0.04197350
 Iteration  7 RMS(Cart)=  0.08053847 RMS(Int)=  0.01606110
 Iteration  8 RMS(Cart)=  0.03038592 RMS(Int)=  0.01079019
 Iteration  9 RMS(Cart)=  0.00217004 RMS(Int)=  0.01076769
 New curvilinear step failed, DQL= 2.54D-03 SP=-5.66D-03.
 ITry= 4 IFail=1 DXMaxC= 2.93D+00 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18208719 RMS(Int)=  0.16516327
 Iteration  2 RMS(Cart)=  0.12382410 RMS(Int)=  0.13285574
 Iteration  3 RMS(Cart)=  0.09203472 RMS(Int)=  0.10153734
 Iteration  4 RMS(Cart)=  0.08617486 RMS(Int)=  0.07135540
 Iteration  5 RMS(Cart)=  0.08372197 RMS(Int)=  0.04180440
 Iteration  6 RMS(Cart)=  0.08172713 RMS(Int)=  0.01455613
 Iteration  7 RMS(Cart)=  0.03038074 RMS(Int)=  0.00814729
 Iteration  8 RMS(Cart)=  0.00174877 RMS(Int)=  0.00811815
 New curvilinear step failed, DQL= 1.67D-03 SP=-8.90D-03.
 ITry= 5 IFail=1 DXMaxC= 2.79D+00 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.16465162 RMS(Int)=  0.13430838
 Iteration  2 RMS(Cart)=  0.10999603 RMS(Int)=  0.10228432
 Iteration  3 RMS(Cart)=  0.08973259 RMS(Int)=  0.07140663
 Iteration  4 RMS(Cart)=  0.08535020 RMS(Int)=  0.04152616
 Iteration  5 RMS(Cart)=  0.08306792 RMS(Int)=  0.01335642
 Iteration  6 RMS(Cart)=  0.03019079 RMS(Int)=  0.00584137
 Iteration  7 RMS(Cart)=  0.00137904 RMS(Int)=  0.00580380
 New curvilinear step failed, DQL= 9.72D-04 SP=-1.18D-02.
 ITry= 6 IFail=1 DXMaxC= 2.56D+00 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14584149 RMS(Int)=  0.10313287
 Iteration  2 RMS(Cart)=  0.10058353 RMS(Int)=  0.07152787
 Iteration  3 RMS(Cart)=  0.08808809 RMS(Int)=  0.04104515
 Iteration  4 RMS(Cart)=  0.08453228 RMS(Int)=  0.01227310
 Iteration  5 RMS(Cart)=  0.02932881 RMS(Int)=  0.00389866
 Iteration  6 RMS(Cart)=  0.00107000 RMS(Int)=  0.00385240
 New curvilinear step failed, DQL= 5.04D-04 SP=-1.44D-02.
 ITry= 7 IFail=1 DXMaxC= 2.21D+00 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12647617 RMS(Int)=  0.07200459
 Iteration  2 RMS(Cart)=  0.09421055 RMS(Int)=  0.04089124
 Iteration  3 RMS(Cart)=  0.08678967 RMS(Int)=  0.01144871
 Iteration  4 RMS(Cart)=  0.02836488 RMS(Int)=  0.00234270
 Iteration  5 RMS(Cart)=  0.00086214 RMS(Int)=  0.00228370
 New curvilinear step failed, DQL= 2.38D-04 SP=-1.65D-02.
 ITry= 8 IFail=1 DXMaxC= 1.78D+00 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10797281 RMS(Int)=  0.04105278
 Iteration  2 RMS(Cart)=  0.09017297 RMS(Int)=  0.01126976
 Iteration  3 RMS(Cart)=  0.02794423 RMS(Int)=  0.00120512
 Iteration  4 RMS(Cart)=  0.00076220 RMS(Int)=  0.00111371
 New curvilinear step failed, DQL= 1.19D-04 SP=-1.50D-02.
 ITry= 9 IFail=1 DXMaxC= 1.27D+00 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09322036 RMS(Int)=  0.01149337
 Iteration  2 RMS(Cart)=  0.02783929 RMS(Int)=  0.00061943
 Iteration  3 RMS(Cart)=  0.00079649 RMS(Int)=  0.00035891
 New curvilinear step failed, DQL= 3.47D-05 SP=-2.05D-02.
 ITry=10 IFail=1 DXMaxC= 7.09D-01 DCOld= 4.26D+00 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.19872621 RMS(Int)=  0.25790265 XScale=  4.67803500
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.20020651 RMS(Int)=  0.23307855 XScale=  2.08014297
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.21459196 RMS(Int)=  0.26428787 XScale=  1.23809130
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.26954620 RMS(Int)=  0.35558975 XScale=  0.81275591
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.10781848 RMS(Int)=  0.29042820 XScale=  1.03790830
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.12763271 RMS(Int)=  0.32793930 XScale=  0.87448235
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.10210617 RMS(Int)=  0.31894925 XScale=  0.90472666
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.02042123 RMS(Int)=  0.29512145 XScale=  1.00976053
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.02109689 RMS(Int)=  0.30011829 XScale=  0.98242875
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.02025301 RMS(Int)=  0.29990789 XScale=  0.98350929
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00405060 RMS(Int)=  0.29603804 XScale=  1.00446232
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00407686 RMS(Int)=  0.29696588 XScale=  0.99919336
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00410368 RMS(Int)=  0.29790506 XScale=  0.99395317
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00403802 RMS(Int)=  0.29788987 XScale=  0.99403683
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00080760 RMS(Int)=  0.29714906 XScale=  0.99816030
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00016152 RMS(Int)=  0.29700245 XScale=  0.99898668
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00003230 RMS(Int)=  0.29697319 XScale=  0.99915202
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00003231 RMS(Int)=  0.29698050 XScale=  0.99911068
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00003231 RMS(Int)=  0.29698782 XScale=  0.99906935
 RedQX1 iteration    10 Try  4 RMS(Cart)=  0.00003231 RMS(Int)=  0.29699513 XScale=  0.99902801
 RedQX1 iteration    10 Try  5 RMS(Cart)=  0.00003231 RMS(Int)=  0.29700245 XScale=  0.99898668
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00003230 RMS(Int)=  0.29700244 XScale=  0.99898669
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00000646 RMS(Int)=  0.29699659 XScale=  0.99901975
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00000646 RMS(Int)=  0.29699806 XScale=  0.99901149
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00000646 RMS(Int)=  0.29699952 XScale=  0.99900322
 RedQX1 iteration    12 Try  4 RMS(Cart)=  0.00000646 RMS(Int)=  0.29700098 XScale=  0.99899496
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00000646 RMS(Int)=  0.29700098 XScale=  0.99899496
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000129 RMS(Int)=  0.29699981 XScale=  0.99900157
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000129 RMS(Int)=  0.29700010 XScale=  0.99899992
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000129 RMS(Int)=  0.29700010 XScale=  0.99899992
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.29699987 XScale=  0.99900124
 RedQX1 iteration    16 Try  2 RMS(Cart)=  0.00000026 RMS(Int)=  0.29699993 XScale=  0.99900091
 RedQX1 iteration    16 Try  3 RMS(Cart)=  0.00000026 RMS(Int)=  0.29699999 XScale=  0.99900058
 RedQX1 iteration    16 Try  4 RMS(Cart)=  0.00000026 RMS(Int)=  0.29700004 XScale=  0.99900025
 RedQX1 iteration    16 Try  5 RMS(Cart)=  0.00000026 RMS(Int)=  0.29700010 XScale=  0.99899992
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000026 RMS(Int)=  0.29700010 XScale=  0.99899992
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000005 RMS(Int)=  0.29700006 XScale=  0.99900018
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00033948 RMS(Int)=  0.00039445 XScale=  4.73546489
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00033767 RMS(Int)=  0.00030584 XScale=  2.38876591
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00033391 RMS(Int)=  0.00022474 XScale=  1.60927769
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00032648 RMS(Int)=  0.00015667 XScale=  1.22251831
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00032187 RMS(Int)=  0.00011434 XScale=  0.99351052
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00006437 RMS(Int)=  0.00014310 XScale=  1.17005758
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00006576 RMS(Int)=  0.00012992 XScale=  1.12246720
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00007063 RMS(Int)=  0.00011703 XScale=  1.07924252
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00008555 RMS(Int)=  0.00010408 XScale=  1.04009447
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00013893 RMS(Int)=  0.00009049 XScale=  1.00500173
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00009702 RMS(Int)=  0.00008303 XScale=  1.00883245
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00001831 RMS(Int)=  0.00008220 XScale=  1.00924891
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00002353 RMS(Int)=  0.00008233 XScale=  1.00932093
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00003247 RMS(Int)=  0.00008409 XScale=  1.00879497
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00005019 RMS(Int)=  0.00008851 XScale=  1.00721859
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00010021 RMS(Int)=  0.00009680 XScale=  1.00386145
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00008987 RMS(Int)=  0.00009079 XScale=  1.00595399
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00001488 RMS(Int)=  0.00008705 XScale=  1.00733794
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00001799 RMS(Int)=  0.00008316 XScale=  1.00872088
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00002381 RMS(Int)=  0.00007985 XScale=  1.00984474
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00003680 RMS(Int)=  0.00007944 XScale=  1.00996169
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00007901 RMS(Int)=  0.00009007 XScale=  1.00610659
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00008804 RMS(Int)=  0.00009584 XScale=  1.00392655
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00001507 RMS(Int)=  0.00009321 XScale=  1.00500082
 RedQX1 iteration     5 Try  2 RMS(Cart)=  0.00001719 RMS(Int)=  0.00008964 XScale=  1.00640500
 RedQX1 iteration     5 Try  3 RMS(Cart)=  0.00002078 RMS(Int)=  0.00008502 XScale=  1.00814472
 RedQX1 iteration     5 Try  4 RMS(Cart)=  0.00002878 RMS(Int)=  0.00007994 XScale=  1.00994738
 RedQX1 iteration     5 Try  5 RMS(Cart)=  0.00005835 RMS(Int)=  0.00008148 XScale=  1.00936803
 RedQX1 iteration     5 Try  6 RMS(Cart)=  0.00007524 RMS(Int)=  0.00009140 XScale=  1.00560945
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00001534 RMS(Int)=  0.00009100 XScale=  1.00575814
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00001772 RMS(Int)=  0.00008985 XScale=  1.00619552
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00002125 RMS(Int)=  0.00008750 XScale=  1.00708683
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00002769 RMS(Int)=  0.00008328 XScale=  1.00864440
 RedQX1 iteration     6 Try  5 RMS(Cart)=  0.00004782 RMS(Int)=  0.00007871 XScale=  1.01028309
 RedQX1 iteration     6 Try  6 RMS(Cart)=  0.00005756 RMS(Int)=  0.00008451 XScale=  1.00830924
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00001401 RMS(Int)=  0.00008536 XScale=  1.00800764
 RedQX1 iteration     7 Try  2 RMS(Cart)=  0.00001677 RMS(Int)=  0.00008603 XScale=  1.00776938
 RedQX1 iteration     7 Try  3 RMS(Cart)=  0.00002094 RMS(Int)=  0.00008616 XScale=  1.00773146
 RedQX1 iteration     7 Try  4 RMS(Cart)=  0.00002828 RMS(Int)=  0.00008486 XScale=  1.00821217
 RedQX1 iteration     7 Try  5 RMS(Cart)=  0.00004749 RMS(Int)=  0.00008020 XScale=  1.00985528
 RedQX1 iteration     7 Try  6 RMS(Cart)=  0.00004374 RMS(Int)=  0.00007876 XScale=  1.01029688
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00001127 RMS(Int)=  0.00007930 XScale=  1.01010088
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00001399 RMS(Int)=  0.00008018 XScale=  1.00978345
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00001833 RMS(Int)=  0.00008138 XScale=  1.00935110
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00002639 RMS(Int)=  0.00008260 XScale=  1.00890479
 RedQX1 iteration     8 Try  5 RMS(Cart)=  0.00004799 RMS(Int)=  0.00008230 XScale=  1.00900365
 RedQX1 iteration     8 Try  6 RMS(Cart)=  0.00004012 RMS(Int)=  0.00007843 XScale=  1.01037659
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00000836 RMS(Int)=  0.00007791 XScale=  1.01056199
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622   0.00040   0.00000   0.00000  -0.00003  -7.67625
    Y1        6.25074  -0.00035   0.00000   0.00000   0.00004   6.25078
    Z1        3.45363  -0.00021   0.00000   0.00000  -0.00001   3.45363
    X8        7.77058  -0.00011   0.00000   0.00000  -0.00003   7.77055
    Y8        4.32167   0.00041   0.00000   0.00000  -0.00004   4.32163
    Z8        4.84353  -0.00001   0.00000   0.00000   0.00000   4.84353
   X34       -5.43845  -0.00104   0.00000   0.00000   0.00006  -5.43839
   Y34       -6.71215  -0.00032   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00002   0.00000   0.00000   0.00000   4.72044
    R1        2.93139   0.00001   0.00007  -0.00333   0.03524   2.96663
    R2        2.07115   0.00006   0.00002   0.00064   0.02633   2.09748
    R3        2.06947  -0.00016   0.00008  -0.00163  -0.00026   2.06921
    R4        2.07529  -0.00007   0.00000  -0.00233   0.02000   2.09529
    R5        2.83978   0.00030  -0.00020   0.00194   0.00049   2.84026
    R6        2.07039  -0.00011   0.00010  -0.00031   0.01935   2.08974
    R7        2.07720  -0.00009   0.00000  -0.00236   0.02127   2.09846
    R8        2.61711   0.00029  -0.00022  -0.00476   0.00427   2.62138
    R9        2.65244  -0.00008   0.00012  -0.00235   0.00566   2.65810
   R10        2.66484  -0.00005   0.00018   0.00633   0.00497   2.66981
   R11        2.03682   0.00000   0.00001  -0.00136   0.01094   2.04776
   R12        2.57467   0.00018  -0.00017   0.00183   0.00228   2.57694
   R13        1.91715   0.00002  -0.00001  -0.00190   0.00696   1.92411
   R14        2.55036   0.00022  -0.00014  -0.00976   0.00532   2.55568
   R15        2.03822  -0.00001   0.00000   0.00010   0.00442   2.04264
   R16        3.83380   0.00015  -0.00070   0.00298   0.00014   3.83394
   R17        2.91722  -0.00010   0.00026   0.00239   0.01246   2.92968
   R18        2.07300   0.00004  -0.00011  -0.00238   0.00549   2.07848
   R19        2.07373  -0.00025   0.00009  -0.00464   0.00058   2.07431
   R20        2.06787   0.00008  -0.00005  -0.00203   0.00212   2.06999
   R21        2.84525  -0.00009   0.00015   0.00209   0.01003   2.85527
   R22        2.07841  -0.00015   0.00004  -0.00590   0.00296   2.08137
   R23        2.07831  -0.00008  -0.00007  -0.00321   0.00186   2.08016
   R24        2.61842  -0.00029   0.00031   0.00829   0.00937   2.62780
   R25        2.65386   0.00010  -0.00036  -0.00692   0.00537   2.65923
   R26        2.66684   0.00003  -0.00020  -0.00455   0.00884   2.67568
   R27        2.03588  -0.00001  -0.00008  -0.00343   0.00390   2.03979
   R28        2.57666  -0.00015   0.00019   0.00153   0.00351   2.58017
   R29        1.91798  -0.00001   0.00002  -0.00079   0.00064   1.91863
   R30        2.54885   0.00003  -0.00006  -0.00317   0.00276   2.55161
   R31        2.03776  -0.00001  -0.00007  -0.00402   0.00508   2.04284
   R32        3.83288  -0.00001   0.00006   0.01142   0.01259   3.84547
   R33        1.84628   0.00004  -0.00010  -0.00163  -0.00098   1.84530
   R34        1.84514   0.00009  -0.00008  -0.00384  -0.00223   1.84291
   R35        3.90568   0.00022   0.00062  -0.02374  -0.00593   3.89975
   R36        2.07563  -0.00066   0.00044  -0.00798   1.61078   3.68641
   R37        2.07523  -0.00027   0.00002  -0.00278   1.65912   3.73435
   R38        2.06881   0.00016  -0.00028  -0.00335   1.11697   3.18578
   R39        2.91685  -0.00023   0.00088  -0.00440   0.28399   3.20084
   R40        2.07777  -0.00048   0.00043  -0.01249   1.55572   3.63349
   R41        2.07949   0.00000   0.00027   0.00631   1.61076   3.69025
   R42        2.93306   0.00009  -0.00347  -0.01009   1.43762   4.37068
   R43        2.08252  -0.00027   0.00073   0.01523   1.38505   3.46757
   R44        2.07124   0.00017   0.00036   0.00422   1.26617   3.33741
   R45        2.87342  -0.00121   0.00131   0.02196   0.08515   2.95857
   R46        2.44318   0.00009   0.00026   0.00812   0.05204   2.49522
   R47        2.53706  -0.00007  -0.00050  -0.01245   0.00104   2.53810
   R48        3.74454  -0.00005   0.00062  -0.00218   0.01943   3.76397
   R49        1.91830   0.00000   0.00008   0.00088   0.07632   1.99462
   R50        1.91535   0.00029  -0.00022  -0.00330   0.04626   1.96161
    A1        1.94535  -0.00005  -0.00012   0.00008   0.00245   1.94780
    A2        1.91407   0.00014  -0.00010   0.00052  -0.00069   1.91338
    A3        1.95934  -0.00036   0.00030  -0.00506   0.00063   1.95997
    A4        1.88499  -0.00002   0.00009  -0.00079  -0.00365   1.88134
    A5        1.88946   0.00016  -0.00028   0.00471   0.00752   1.89698
    A6        1.86754   0.00015   0.00010   0.00071  -0.00679   1.86075
    A7        1.97728  -0.00010  -0.00071  -0.01554  -0.01611   1.96117
    A8        1.91275   0.00001  -0.00010   0.00038   0.00444   1.91719
    A9        1.91351  -0.00014   0.00065   0.00706   0.00965   1.92317
   A10        1.88642   0.00016  -0.00015   0.00006  -0.00528   1.88114
   A11        1.91467   0.00006   0.00041   0.00729   0.00176   1.91644
   A12        1.85506   0.00002  -0.00008   0.00168   0.00658   1.86164
   A13        2.30786   0.00011   0.00023  -0.00074  -0.00163   2.30624
   A14        2.14815  -0.00009  -0.00022   0.00492  -0.00088   2.14728
   A15        1.82712  -0.00002  -0.00003  -0.00433   0.00230   1.82942
   A16        1.91352   0.00001   0.00000   0.00123  -0.00384   1.90968
   A17        2.23507  -0.00005   0.00009  -0.00087   0.00383   2.23890
   A18        2.13453   0.00004  -0.00009  -0.00054  -0.00012   2.13441
   A19        1.91293   0.00006   0.00002   0.00524  -0.00015   1.91278
   A20        2.18297  -0.00014   0.00011  -0.00018   0.00344   2.18641
   A21        2.18727   0.00008  -0.00013  -0.00509  -0.00333   2.18393
   A22        1.91124  -0.00007   0.00003  -0.00320  -0.00163   1.90961
   A23        2.16743   0.00004   0.00005   0.00271  -0.00155   2.16589
   A24        2.20451   0.00004  -0.00009   0.00049   0.00317   2.20768
   A25        1.85996   0.00002  -0.00002   0.00098   0.00315   1.86311
   A26        2.19392   0.00078  -0.00020  -0.06846  -0.05090   2.14302
   A27        2.22931  -0.00080   0.00023   0.06756   0.04556   2.27487
   A28        1.94521   0.00005   0.00000  -0.00111  -0.00131   1.94390
   A29        1.94586   0.00003  -0.00004  -0.00046  -0.00164   1.94423
   A30        1.91535   0.00013  -0.00021   0.00036   0.00307   1.91842
   A31        1.90020  -0.00007   0.00021   0.00101   0.00387   1.90407
   A32        1.87855  -0.00011   0.00029  -0.00254  -0.00272   1.87583
   A33        1.87616  -0.00005  -0.00024   0.00280  -0.00132   1.87484
   A34        1.97338   0.00018  -0.00016   0.00146   0.01054   1.98393
   A35        1.90927  -0.00006   0.00005   0.00170   0.00072   1.90999
   A36        1.90816  -0.00002  -0.00007  -0.00479  -0.00784   1.90032
   A37        1.90636  -0.00008  -0.00005   0.00290  -0.00213   1.90423
   A38        1.90585  -0.00004   0.00020  -0.00455  -0.00804   1.89781
   A39        1.85721   0.00000   0.00005   0.00341   0.00654   1.86375
   A40        2.30690   0.00020  -0.00058   0.00537   0.00733   2.31423
   A41        2.15009  -0.00025   0.00064  -0.00430  -0.00500   2.14509
   A42        1.82617   0.00005  -0.00008  -0.00101  -0.00230   1.82387
   A43        1.91321   0.00000   0.00008   0.00348   0.00041   1.91363
   A44        2.23591   0.00004  -0.00012  -0.00102  -0.00242   2.23350
   A45        2.13385  -0.00004   0.00000  -0.00280   0.00177   2.13562
   A46        1.91386  -0.00004   0.00003  -0.00415   0.00124   1.91510
   A47        2.18345  -0.00002   0.00007   0.00130   0.00088   2.18434
   A48        2.18587   0.00006  -0.00010   0.00286  -0.00212   2.18375
   A49        1.91037  -0.00001   0.00004   0.00846   0.00249   1.91287
   A50        2.16837  -0.00003  -0.00001  -0.00259  -0.00061   2.16776
   A51        2.20444   0.00003  -0.00003  -0.00594  -0.00205   2.20239
   A52        1.86115  -0.00001  -0.00008  -0.00683  -0.00196   1.85919
   A53        2.16587   0.00011   0.00058   0.01127   0.01389   2.17976
   A54        2.25608  -0.00010  -0.00050  -0.00475  -0.01255   2.24353
   A55        1.94648   0.00001  -0.00006   0.00072  -0.00004   1.94644
   A56        2.08187  -0.00003   0.00180  -0.01924  -0.01294   2.06893
   A57        2.23998   0.00004  -0.00101   0.00217   0.00003   2.24001
   A58        1.88814  -0.00017   0.00085  -0.00063   0.04463   1.93278
   A59        1.87993  -0.00012   0.00001  -0.00243   0.21820   2.09814
   A60        1.94417   0.00020  -0.00030   0.01937  -0.01715   1.92702
   A61        1.87989  -0.00009   0.00027  -0.01227   0.15640   2.03629
   A62        1.94214   0.00016  -0.00081  -0.00571   0.04051   1.98264
   A63        1.92712   0.00001   0.00004   0.00073  -0.49822   1.42890
   A64        1.91091   0.00028  -0.00220  -0.00183  -0.00102   1.90989
   A65        1.89139   0.00010  -0.00160  -0.05728   0.06135   1.95275
   A66        1.94770  -0.00034   0.00071   0.00705  -0.47771   1.46999
   A67        1.86824   0.00004   0.00164   0.02468   0.02314   1.89138
   A68        1.91688  -0.00003   0.00091   0.00593   0.19839   2.11527
   A69        1.92683  -0.00002   0.00053   0.02138   0.14711   2.07394
   A70        1.90266   0.00021   0.00079  -0.00794   0.13375   2.03641
   A71        1.92453  -0.00014   0.00161   0.02718   0.19914   2.12367
   A72        2.02150  -0.00052   0.00587   0.13446  -0.28930   1.73220
   A73        1.85838  -0.00002  -0.00273  -0.03692   0.02812   1.88650
   A74        1.87248   0.00022  -0.00449  -0.10475  -0.09667   1.77581
   A75        1.87695   0.00029  -0.00183  -0.02855  -0.02028   1.85668
   A76        2.13294  -0.00106  -0.00163  -0.03038   0.01245   2.14539
   A77        2.07399   0.00006   0.00191   0.04292   0.02643   2.10042
   A78        2.07616   0.00100  -0.00030  -0.01349  -0.04056   2.03561
   A79        2.10726  -0.00004  -0.00052  -0.00941  -0.00711   2.10014
   A80        2.11615   0.00003  -0.00012  -0.00508  -0.03857   2.07758
   A81        2.05957   0.00001   0.00060   0.01380   0.04486   2.10443
   A82        1.93020   0.00008   0.00045  -0.01968  -0.02132   1.90888
   A83        1.93807  -0.00013   0.00075   0.11487   0.08840   2.02647
   A84        2.03043  -0.00017   0.00114  -0.11342  -0.08277   1.94766
   A85        1.88982   0.00005  -0.00225  -0.06186  -0.04943   1.84039
   A86        2.04251   0.00015   0.00067   0.07081   0.06261   2.10512
   A87        1.60078  -0.00001  -0.00141   0.03137   0.02203   1.62281
   A88        2.80991   0.00058  -0.00093   0.06631   0.07201   2.88192
   A89        3.57976  -0.00005   0.00865   0.11639   0.07894   3.65870
    D1       -1.01448  -0.00006   0.00030  -0.00645  -0.00904  -1.02352
    D2        1.09375   0.00009  -0.00043  -0.01653  -0.02332   1.07042
    D3        3.12355   0.00005  -0.00021  -0.01023  -0.00709   3.11646
    D4       -3.10099  -0.00009   0.00032  -0.00587  -0.00558  -3.10657
    D5       -0.99276   0.00005  -0.00041  -0.01594  -0.01987  -1.01263
    D6        1.03705   0.00001  -0.00019  -0.00964  -0.00363   1.03342
    D7        1.10864  -0.00014   0.00007  -0.00390   0.00298   1.11162
    D8       -3.06632   0.00000  -0.00066  -0.01397  -0.01131  -3.07763
    D9       -1.03651  -0.00004  -0.00044  -0.00768   0.00492  -1.03159
   D10        2.11034  -0.00002  -0.01095  -0.10478  -0.08180   2.02854
   D11       -1.01922   0.00011  -0.00891  -0.08541  -0.06566  -1.08488
   D12       -0.01271  -0.00008  -0.01027  -0.09522  -0.07349  -0.08620
   D13        3.14092   0.00005  -0.00822  -0.07586  -0.05735   3.08356
   D14       -2.02834  -0.00023  -0.01031  -0.10114  -0.07932  -2.10766
   D15        1.12529  -0.00010  -0.00826  -0.08177  -0.06319   1.06211
   D16       -3.12595   0.00009   0.00226   0.03093   0.02612  -3.09984
   D17        0.02872   0.00006   0.00244   0.04658   0.03446   0.06317
   D18        0.00521  -0.00003   0.00048   0.01420   0.01212   0.01733
   D19       -3.12330  -0.00005   0.00067   0.02985   0.02046  -3.10285
   D20        3.12762   0.00000  -0.00224  -0.02957  -0.02434   3.10328
   D21       -0.00673  -0.00009  -0.00208  -0.02462  -0.01979  -0.02652
   D22       -0.00476   0.00010  -0.00067  -0.01475  -0.01194  -0.01671
   D23       -3.13911   0.00001  -0.00052  -0.00980  -0.00740   3.13668
   D24       -0.00384  -0.00006  -0.00013  -0.00873  -0.00810  -0.01193
   D25        3.13867  -0.00009  -0.00188  -0.09528  -0.07337   3.06530
   D26        3.12557  -0.00004  -0.00030  -0.02331  -0.01580   3.10977
   D27       -0.01510  -0.00007  -0.00205  -0.10985  -0.08108  -0.09619
   D28        0.00255  -0.00014   0.00062   0.00991   0.00732   0.00987
   D29       -3.14098  -0.00005  -0.00050   0.01243   0.00979  -3.13118
   D30        3.13687  -0.00005   0.00047   0.00497   0.00282   3.13969
   D31       -0.00665   0.00005  -0.00066   0.00750   0.00529  -0.00136
   D32        0.00075   0.00012  -0.00030  -0.00079   0.00041   0.00116
   D33        3.14141   0.00016   0.00150   0.08798   0.07235  -3.06943
   D34       -3.13885   0.00002   0.00085  -0.00339  -0.00212  -3.14098
   D35        0.00180   0.00006   0.00265   0.08538   0.06982   0.07161
   D36       -2.55548  -0.00012  -0.00890  -0.01814  -0.02000  -2.57548
   D37        1.62922  -0.00015  -0.00686  -0.00296  -0.00062   1.62860
   D38       -0.16983   0.00002  -0.00616  -0.05225  -0.03148  -0.20131
   D39        0.58723  -0.00016  -0.01103  -0.12296  -0.10200   0.48522
   D40       -1.51126  -0.00019  -0.00899  -0.10779  -0.08262  -1.59388
   D41        2.97287  -0.00002  -0.00829  -0.15707  -0.11348   2.85939
   D42       -1.06137  -0.00002  -0.00024  -0.00444  -0.00298  -1.06435
   D43        3.09319   0.00000  -0.00010  -0.01038  -0.00801   3.08518
   D44        1.06581   0.00004  -0.00015  -0.01273  -0.01183   1.05397
   D45        1.06593  -0.00005   0.00000  -0.00425  -0.00009   1.06584
   D46       -1.06270  -0.00003   0.00014  -0.01019  -0.00512  -1.06782
   D47       -3.09008   0.00001   0.00009  -0.01253  -0.00894  -3.09902
   D48       -3.14059   0.00000  -0.00046  -0.00081  -0.00077  -3.14136
   D49        1.01396   0.00002  -0.00032  -0.00675  -0.00580   1.00817
   D50       -1.01342   0.00006  -0.00037  -0.00910  -0.00962  -1.02304
   D51       -0.06013   0.00007  -0.00918   0.01384  -0.00044  -0.06057
   D52        3.09078  -0.00006  -0.00672   0.00423  -0.00632   3.08446
   D53        2.07013   0.00006  -0.00927   0.01910   0.00613   2.07627
   D54       -1.06214  -0.00007  -0.00680   0.00949   0.00025  -1.06189
   D55       -2.18860   0.00000  -0.00913   0.02226   0.00831  -2.18030
   D56        0.96230  -0.00014  -0.00666   0.01265   0.00242   0.96473
   D57       -3.13283  -0.00024   0.00232   0.00221  -0.00064  -3.13347
   D58       -0.01296  -0.00004   0.00039  -0.01581  -0.01063  -0.02359
   D59        0.00071  -0.00012   0.00018   0.01050   0.00444   0.00515
   D60        3.12058   0.00008  -0.00175  -0.00752  -0.00555   3.11503
   D61        3.13524   0.00012  -0.00173   0.00798   0.00793  -3.14002
   D62       -0.00818   0.00009  -0.00123   0.01193   0.00848   0.00030
   D63        0.00078   0.00002   0.00016   0.00058   0.00340   0.00418
   D64        3.14055  -0.00001   0.00066   0.00453   0.00396  -3.13868
   D65       -0.00193   0.00019  -0.00046  -0.01785  -0.01069  -0.01262
   D66       -3.13125   0.00009   0.00731   0.00715   0.01435  -3.11690
   D67       -3.12331   0.00000   0.00134  -0.00110  -0.00130  -3.12462
   D68        0.03055  -0.00010   0.00910   0.02389   0.02373   0.05429
   D69       -0.00204   0.00010  -0.00046  -0.01196  -0.01039  -0.01243
   D70       -3.14067  -0.00003   0.00056   0.01086   0.00562  -3.13505
   D71        3.14138   0.00013  -0.00096  -0.01591  -0.01095   3.13043
   D72        0.00275  -0.00001   0.00006   0.00691   0.00506   0.00781
   D73        0.00241  -0.00018   0.00056   0.01801   0.01274   0.01515
   D74        3.13087  -0.00007  -0.00776  -0.00858  -0.01326   3.11761
   D75        3.14096  -0.00004  -0.00049  -0.00539  -0.00366   3.13730
   D76       -0.01376   0.00007  -0.00881  -0.03198  -0.02966  -0.04343
   D77        0.49340   0.00003  -0.00777   0.13752   0.08437   0.57777
   D78        2.62052  -0.00006  -0.00802   0.22723   0.14813   2.76865
   D79       -1.88648   0.00004  -0.01075   0.26002   0.17090  -1.71558
   D80       -2.63300  -0.00010   0.00185   0.16843   0.11492  -2.51808
   D81       -0.50588  -0.00018   0.00160   0.25814   0.17868  -0.32720
   D82        1.27030  -0.00008  -0.00113   0.29093   0.20145   1.47175
   D83       -2.05405   0.00005   0.00333  -0.01760  -0.01419  -2.06824
   D84        2.10685  -0.00001   0.00378  -0.02442  -0.00795   2.09891
   D85        0.02548  -0.00018   0.00413  -0.09943  -0.07190  -0.04642
   D86        0.88653   0.00016   0.00806  -0.12734  -0.08728   0.79926
   D87       -1.23574   0.00011   0.00851  -0.13416  -0.08104  -1.31678
   D88        2.96607  -0.00006   0.00886  -0.20917  -0.14499   2.82108
   D89        3.11676   0.00009   0.00227   0.05797   0.01978   3.13654
   D90        1.08471  -0.00017   0.00243   0.06162  -0.04461   1.04009
   D91       -1.04049   0.00001   0.00239   0.06887   0.00725  -1.03324
   D92       -1.05789   0.00011   0.00258   0.06654   0.09448  -0.96341
   D93       -3.08994  -0.00014   0.00274   0.07019   0.03008  -3.05985
   D94        1.06805   0.00004   0.00270   0.07744   0.08195   1.15000
   D95        1.02875   0.00011   0.00242   0.04793   0.02578   1.05453
   D96       -1.00331  -0.00015   0.00258   0.05157  -0.03861  -1.04192
   D97       -3.12850   0.00003   0.00254   0.05883   0.01325  -3.11525
   D98        1.11632  -0.00009   0.00783   0.22229   0.29417   1.41049
   D99       -0.91795  -0.00011   0.00975   0.25607  -0.04380  -0.96175
   D100      -3.05400   0.00000   0.00662   0.17224   0.07008  -2.98392
   D101      -3.04438   0.00002   0.00615   0.22875   0.07837  -2.96601
   D102       1.20453  -0.00001   0.00806   0.26253  -0.25960   0.94493
   D103      -0.93151   0.00010   0.00493   0.17869  -0.14573  -1.07724
   D104      -0.98827   0.00003   0.00902   0.27553   0.44684  -0.54142
   D105      -3.02254   0.00001   0.01093   0.30930   0.10888  -2.91366
   D106       1.12460   0.00012   0.00780   0.22547   0.22275   1.34735
   D107       2.52311   0.00013   0.05122   2.07012   1.20324  -2.55683
   D108      -0.63328   0.00011   0.04888   1.99444   1.15194   0.51866
   D109      -1.63107   0.00021   0.05278   2.06967   1.16688  -0.46420
   D110       1.49572   0.00020   0.05045   1.99399   1.11557   2.61129
   D111       0.36207   0.00044   0.04646   1.96229   1.14696   1.50903
   D112      -2.79432   0.00043   0.04412   1.88661   1.09566  -1.69867
   D113      -0.73154  -0.00005  -0.00320   0.30353   0.21969  -0.51185
   D114       1.44995   0.00019  -0.00213   0.22889   0.16529   1.61524
   D115      -2.79861   0.00028  -0.00380   0.23032   0.16553  -2.63307
   D116       2.53079  -0.00029  -0.00341   0.38538   0.26001   2.79080
   D117      -1.57090  -0.00005  -0.00234   0.31074   0.20560  -1.36529
   D118       0.46373   0.00004  -0.00400   0.31217   0.20585   0.66958
   D119      -3.10586  -0.00007   0.00244   0.13975   0.09561  -3.01026
   D120       0.05815  -0.00018   0.00496   0.17623   0.12178   0.17992
   D121       0.02142  -0.00011   0.00018   0.06640   0.04785   0.06927
   D122      -3.09776  -0.00021   0.00270   0.10288   0.07402  -3.02374
         Item               Value     Threshold  Converged?
 Maximum Force            0.001212     0.000450     NO 
 RMS     Force            0.000195     0.000300     YES
 Maximum Displacement     4.540677     0.001800     NO 
 RMS     Displacement     0.734254     0.001200     NO 
 Predicted change in Energy=-3.046806D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.092062    2.965717    0.295716
      3          6           0       -2.727926    2.639112   -0.244175
      4          6           0       -2.195878    1.479881   -0.789490
      5          7           0       -1.664157    3.559400   -0.247527
      6          6           0       -0.545946    2.963982   -0.752155
      7          7           0       -0.832175    1.687414   -1.094869
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.882406    1.680590    1.362111
     10          6           0        3.983593    1.172938    0.258760
     11          6           0        2.601157    1.086829    0.135701
     12          7           0        4.478284    0.646814   -0.949008
     13          6           0        3.437288    0.272939   -1.749495
     14          7           0        2.269477    0.514763   -1.116305
     15          1           0       -3.650511    2.468258    2.425732
     16          1           0       -5.079984    3.502844    2.180886
     17          1           0       -3.471224    4.220864    2.043272
     18          1           0       -4.743680    2.089843    0.119276
     19          1           0       -4.531133    3.809769   -0.276921
     20          1           0       -2.698430    0.541647   -0.992989
     21          1           0       -1.716698    4.520024    0.085889
     22          1           0        0.410584    3.457369   -0.852177
     23          1           0        3.506614    3.152139    2.255457
     24          1           0        3.459440    1.542443    3.037252
     25          1           0        4.819821    2.634305    3.323467
     26          1           0        5.520951    0.855541    1.715193
     27          1           0        5.554283    2.447029    0.946351
     28          1           0        1.851239    1.367179    0.859681
     29          1           0        5.460777    0.559408   -1.189613
     30          1           0        3.552389   -0.166127   -2.730612
     31          8           0        0.539143    0.069500   -3.844718
     32          1           0        0.244819   -0.753538   -4.280054
     33          1           0        0.681964    0.785121   -4.491678
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.232655   -1.885642    3.280702
     36          1           0       -4.661799   -3.299127    1.686273
     37          1           0       -2.604093   -5.019256    3.281543
     38          6           0       -1.728950   -4.184982    1.426412
     39          1           0       -2.388866   -5.829118    0.679196
     40          1           0       -0.029086   -4.551454    2.314995
     41          6           0       -1.996943   -2.172711    0.318126
     42          1           0       -1.080982   -0.732617    0.992079
     43          1           0       -3.584384   -1.612014   -0.215438
     44          6           0       -1.181446   -2.489951   -0.980124
     45          8           0       -0.487120   -1.575912   -1.632758
     46          7           0       -1.100968   -3.749253   -1.440136
     47          1           0       -0.457672   -3.983105   -2.243613
     48          1           0       -1.711661   -4.477879   -1.023378
     49         30           0        0.374122    0.212936   -1.792677
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.569874   0.000000
     3  C    2.553287   1.503003   0.000000
     4  C    3.697701   2.642138   1.387177   0.000000
     5  N    3.181114   2.557790   1.406608   2.213786   0.000000
     6  C    4.374530   3.697698   2.263762   2.219510   1.363660
     7  N    4.647433   3.767578   2.285450   1.412803   2.216870
     8  C    8.270362   8.538637   7.401980   7.188904   6.548491
     9  C    9.103211   9.128517   7.836841   7.400796   6.998453
    10  C    8.470642   8.272340   6.888185   6.275261   6.152122
    11  C    7.224538   6.953777   5.563544   4.901226   4.945036
    12  N    9.366332   8.965348   7.509694   6.727844   6.834092
    13  C    8.845699   8.253790   6.773081   5.840452   6.251518
    14  N    7.520382   6.962051   5.499774   4.580137   5.049561
    15  H    1.109940   2.231457   2.829974   3.664765   3.504640
    16  H    1.094979   2.195077   3.486994   4.607991   4.191451
    17  H    1.108779   2.239372   2.878688   4.142950   2.991786
    18  H    2.205948   1.105844   2.120626   2.772942   3.431851
    19  H    2.213803   1.110459   2.150131   3.338341   2.878037
    20  H    4.179309   3.078812   2.227319   1.083630   3.276014
    21  H    3.162898   2.846445   2.160869   3.199745   1.018197
    22  H    5.216160   4.672601   3.299918   3.272313   2.163461
    23  H    7.582390   7.849536   6.736531   6.677317   5.759137
    24  H    7.820049   8.158855   7.089001   6.828652   6.411640
    25  H    9.032145   9.418002   8.348447   8.213960   7.459877
    26  H    9.892462   9.943730   8.663960   8.137117   7.923944
    27  H    9.694955   9.682166   8.369542   8.000844   7.400581
    28  H    6.298430   6.180308   4.879043   4.371684   4.288327
    29  H   10.360599   9.962592   8.501404   7.722158   7.787950
    30  H    9.530237   8.797996   7.313966   6.286483   6.874418
    31  O    7.989539   6.854146   5.499141   4.336350   5.474825
    32  H    8.505698   7.319772   6.052735   4.809282   6.205392
    33  H    8.294749   7.103905   5.753774   4.740344   5.586925
    34  C    6.993358   6.985959   6.772780   6.049080   7.718909
    35  H    5.694729   5.991930   5.757035   5.281531   6.513069
    36  H    6.635564   6.442556   6.536756   5.920228   7.730772
    37  H    8.577829   8.653844   8.431881   7.679762   9.323688
    38  C    7.857851   7.615462   7.096271   6.100731   7.923491
    39  H    9.359551   8.966441   8.525168   7.457597   9.461938
    40  H    8.847041   8.780269   8.095513   7.121083   8.661751
    41  C    6.048056   5.549187   4.899404   3.822018   5.769558
    42  H    5.090168   4.819668   3.950861   3.051578   4.505344
    43  H    5.348495   4.634073   4.336636   3.437630   5.516504
    44  C    7.056550   6.313776   5.407449   4.101827   6.112639
    45  O    6.971709   6.110729   4.971499   3.601226   5.447541
    46  N    8.321527   7.553188   6.699890   5.382008   7.426702
    47  H    9.095237   8.242761   7.280492   5.914394   7.894893
    48  H    8.617936   7.925493   7.231287   5.981979   8.074779
    49  Zn   6.508784   5.646768   4.231653   3.035858   4.211994
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352407   0.000000
     8  C    5.757228   6.179389   0.000000
     9  C    5.965251   6.220388   1.550319   0.000000
    10  C    4.974586   5.028778   2.562679   1.510946   0.000000
    11  C    3.770444   3.696319   3.100808   2.657203   1.390570
    12  N    5.536326   5.413418   3.893438   2.563840   1.407207
    13  C    4.909435   4.545062   4.807249   3.708361   2.267496
    14  N    3.749385   3.315994   4.480321   3.785379   2.293947
    15  H    4.470238   4.576829   7.765841   8.634951   8.040719
    16  H    5.426840   5.663059   9.279929  10.160719   9.553609
    17  H    4.236910   4.819841   7.843190   8.757859   8.249159
    18  H    4.375440   4.115333   9.188800   9.714610   8.776415
    19  H    4.101575   4.342317   9.224339   9.789512   8.929747
    20  H    3.249445   2.192275   7.878674   8.019524   6.827505
    21  H    2.119963   3.193783   6.715430   7.296527   6.612578
    22  H    1.080919   2.176256   5.170537   5.296905   4.383970
    23  H    5.050186   5.674080   1.099886   2.203707   2.851585
    24  H    5.694163   5.959311   1.097676   2.202275   2.851540
    25  H    6.746172   7.236252   1.095391   2.181836   3.496755
    26  H    6.880448   6.996475   2.180110   1.101414   2.141356
    27  H    6.353342   6.747624   2.172477   1.100774   2.136154
    28  H    3.300650   3.335195   2.976325   3.088469   2.223908
    29  H    6.484911   6.393951   4.345825   2.846551   2.157841
    30  H    5.523425   5.033455   5.861208   4.682915   3.303843
    31  O    4.372572   3.472726   7.664340   6.969262   5.469949
    32  H    5.185685   4.154945   8.427806   7.698455   6.187937
    33  H    4.498804   3.826887   7.986874   7.260332   5.798087
    34  C    7.645783   6.674115   9.107931   9.428213   8.626584
    35  H    6.528995   5.820112   7.627565   8.186764   7.558359
    36  H    7.881162   6.875055  10.438012  10.770076   9.837681
    37  H    9.178169   8.201957   9.949978  10.228384   9.533000
    38  C    7.566593   6.453379   8.791702   8.838501   7.918577
    39  H    9.097457   7.878379  10.567881  10.475375   9.477013
    40  H    8.133655   7.155111   7.998332   7.991816   7.286863
    41  C    5.443942   4.272447   7.889688   7.953822   6.853006
    42  H    4.122312   3.205278   6.209075   6.443795   5.460661
    43  H    5.519049   4.385691   9.063998   9.220436   8.078063
    44  C    5.495563   4.193511   7.961987   7.723327   6.452071
    45  O    4.624885   3.325310   7.326550   6.957431   5.578645
    46  N    6.771181   5.454247   8.923901   8.551991   7.277842
    47  H    7.105931   5.797815   9.126843   8.578760   7.250620
    48  H    7.537490   6.228118   9.619773   9.332686   8.124748
    49  Zn   3.081796   2.028836   6.102927   5.694850   4.261253
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.212196   0.000000
    13  C    2.217092   1.365370   0.000000
    14  N    1.415907   2.219066   1.350256   0.000000
    15  H    6.799702   8.987982   8.514038   7.169967   0.000000
    16  H    8.307818  10.455315   9.920892   8.591547   1.781491
    17  H    7.094703   9.215326   8.814688   7.528197   1.802788
    18  H    7.413025   9.395114   8.586133   7.293279   2.580301
    19  H    7.645536   9.572125   8.841571   7.603284   3.143163
    20  H    5.445805   7.177619   6.188016   4.969510   4.038062
    21  H    5.516628   7.379063   6.926033   5.777282   3.663910
    22  H    3.375496   4.945177   4.484051   3.490585   5.311828
    23  H    3.094951   4.182031   4.932974   4.455899   7.191740
    24  H    3.059939   4.210755   4.952279   4.441190   7.196005
    25  H    4.180789   4.724491   5.763887   5.541506   8.519391
    26  H    3.327684   2.868569   4.084744   4.324995   9.339241
    27  H    3.350857   2.826823   4.059054   4.333376   9.322942
    28  H    1.079408   3.269809   3.243565   2.192272   5.825301
    29  H    3.195630   1.015294   2.118971   3.192453   9.986490
    30  H    3.269632   2.166164   1.081027   2.171511   9.241733
    31  O    4.596803   4.922932   3.581982   3.261373   7.913645
    32  H    5.332745   5.565885   4.201100   3.964484   8.397686
    33  H    5.018662   5.194389   3.920932   3.739844   8.333898
    34  C    7.557643   9.144611   8.517721   7.489722   6.069982
    35  H    6.487863   8.327094   7.881028   6.735341   4.658083
    36  H    8.625047  10.298363   9.495229   8.393021   5.901885
    37  H    8.618308  10.008096   9.477181   8.585926   7.608566
    38  C    6.943180   8.216972   7.526583   6.673861   6.996902
    39  H    8.545528   9.578439   8.779391   8.072720   8.572549
    40  H    6.592249   7.615255   7.197958   6.536342   7.899579
    41  C    5.639185   7.175229   6.307703   5.242370   5.358628
    42  H    4.195464   6.047817   5.379789   4.150520   4.347809
    43  H    6.757809   8.405180   7.430361   6.293047   4.860943
    44  C    5.324144   6.470920   5.436745   4.577742   6.502305
    45  O    4.444670   5.482997   4.339683   3.498067   6.544745
    46  N    6.291001   7.120019   6.072026   5.444869   7.752584
    47  H    6.381364   6.890269   5.790403   5.379496   8.580040
    48  H    7.135114   8.036382   7.043379   6.386280   7.994018
    49  Zn   3.072787   4.212383   3.064058   2.034933   6.251329
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.767088   0.000000
    18  H    2.521885   3.140406   0.000000
    19  H    2.536978   2.583737   1.777722   0.000000
    20  H    4.951158   4.832466   2.795906   3.814731   0.000000
    21  H    4.090887   2.645601   3.881947   2.925258   4.237364
    22  H    6.272788   4.902548   5.420358   4.987551   4.264649
    23  H    8.594081   7.062395   8.588311   8.452857   7.474600
    24  H    8.803311   7.496401   8.723841   8.942805   7.427233
    25  H   10.003298   8.538002  10.100684  10.088847   8.918246
    26  H   10.936402   9.606885  10.461027  10.664912   8.659734
    27  H   10.757623   9.263342  10.337295  10.250320   8.689004
    28  H    7.372143   6.154105   6.675582   6.927682   4.981302
    29  H   11.451275  10.180296  10.401267  10.546853   8.161595
    30  H   10.587824   9.558598   9.057374   9.336577   6.526333
    31  O    8.925824   8.245319   6.906754   7.240613   4.340180
    32  H    9.392234   8.862172   7.233536   7.723895   4.598371
    33  H    9.225463   8.471061   7.238841   7.354526   4.871054
    34  C    7.397260   7.808642   6.400684   8.039128   5.382946
    35  H    6.192952   6.352535   5.666069   7.097703   4.936914
    36  H    6.832740   7.622020   5.612770   7.376152   5.077875
    37  H    8.942465   9.362962   8.069514   9.712252   7.014569
    38  C    8.420292   8.606641   7.083123   8.641158   5.397630
    39  H    9.827650  10.199722   8.280616   9.920263   6.593836
    40  H    9.507958   9.427391   8.435366   9.843603   6.633840
    41  C    6.722123   6.784352   5.074788   6.524283   3.094971
    42  H    5.945116   5.599574   4.705679   5.843558   2.860137
    43  H    5.843026   6.255960   3.893551   5.504166   2.455149
    44  C    7.816916   7.708375   5.905312   7.169475   3.389984
    45  O    7.837859   7.484696   5.884359   6.870072   3.127819
    46  N    9.029799   9.015265   7.056639   8.382000   4.600397
    47  H    9.847913   9.734679   7.799603   9.010541   5.201773
    48  H    9.236062   9.389810   7.323508   8.785882   5.115689
    49  Zn   7.507327   6.750161   5.776698   6.268672   3.191884
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556273   0.000000
    23  H    5.819031   4.397267   0.000000
    24  H    6.661001   5.300011   1.790126   0.000000
    25  H    7.534184   6.128198   1.770116   1.767688   0.000000
    26  H    8.274456   6.283052   3.102225   2.543521   2.498426
    27  H    7.609525   5.541943   2.530590   3.094917   2.495033
    28  H    4.823832   3.061836   2.806161   2.712718   4.060582
    29  H    8.296356   5.832365   4.733868   4.778921   5.008384
    30  H    7.593153   5.150649   5.989480   6.016320   6.789748
    31  O    6.351823   4.522110   7.451220   7.619659   8.734146
    32  H    7.121759   5.432270   8.282905   8.315544   9.498508
    33  H    6.376300   4.523331   7.687994   8.060564   9.034259
    34  C    8.504268   8.436076   9.260932   8.148919   9.909860
    35  H    7.176740   7.253632   7.705166   6.649134   8.376704
    36  H    8.507290   8.821737  10.424289   9.550941  11.304298
    37  H   10.099383   9.900964  10.255013   8.937673  10.662704
    38  C    8.807626   8.256821   9.051618   7.894148   9.643023
    39  H   10.387904   9.819413  10.858373   9.700670  11.427461
    40  H    9.492559   8.623546   8.476443   7.058828   8.727202
    41  C    6.702624   6.234067   7.899141   7.139196   8.866101
    42  H    5.368012   4.814772   6.142759   5.474857   7.182688
    43  H    6.417237   6.485665   8.892960   8.375323  10.059112
    44  C    7.110740   6.158047   8.017485   7.344203   8.988554
    45  O    6.451825   5.171953   7.309076   6.863560   8.393671
    46  N    8.431419   7.386873   9.083856   8.297371   9.924590
    47  H    8.905893   7.619095   9.320349   8.588537  10.130865
    48  H    9.066022   8.215923   9.808075   8.914778  10.589546
    49  Zn   5.143107   3.378197   5.902441   5.883450   7.197374
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.767785   0.000000
    28  H    3.802691   3.858254   0.000000
    29  H    2.920481   2.852051   4.228577   0.000000
    30  H    4.968322   4.935202   4.258538   2.557934   0.000000
    31  O    7.506589   7.332026   5.053408   5.613561   3.221243
    32  H    8.146759   8.108596   5.787478   6.203295   3.699438
    33  H    7.870577   7.488230   5.508452   5.813057   3.499366
    34  C    9.517281  10.464037   7.017544  10.001710   8.952637
    35  H    8.371577   9.211821   5.755030   9.227724   8.518179
    36  H   10.997750  11.744536   8.054647  11.208281   9.838570
    37  H   10.148055  11.302992   8.154873  10.777516   9.879329
    38  C    8.834666   9.862023   6.630642   9.002499   7.831001
    39  H   10.407840  11.474301   8.354505  10.291871   8.887900
    40  H    7.771632   9.056819   6.378384   8.278997   7.583945
    41  C    8.224404   8.874552   5.256672   8.084264   6.642008
    42  H    6.828664   7.357920   3.608960   7.015962   5.970550
    43  H    9.629293  10.066818   6.291062   9.353023   7.703910
    44  C    7.961103   8.570596   5.240182   7.311744   5.556398
    45  O    7.295042   7.702882   4.510205   6.335096   4.417059
    46  N    8.660833   9.401149   6.338972   7.853905   6.013140
    47  H    8.650350   9.363017   6.602048   7.534811   5.557614
    48  H    9.394456  10.228789   7.099639   8.766172   7.015417
    49  Zn   6.261624   6.271165   3.247946   5.133984   3.335385
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976492   0.000000
    33  H    0.975227   1.613490   0.000000
    34  C    8.063504   7.970160   8.963104   0.000000
    35  H    7.891582   8.036453   8.719970   1.950764   0.000000
    36  H    8.305981   8.133387   9.132578   1.976135   3.231236
    37  H    9.303708   9.137308  10.242653   1.685842   3.155552
    38  C    7.143506   6.945093   8.095568   1.693810   2.996510
    39  H    7.989539   7.569146   8.939580   2.955104   4.726864
    40  H    7.721281   7.615370   8.678446   3.024590   3.590942
    41  C    5.365493   5.308748   6.249762   2.725780   2.985771
    42  H    5.163604   5.436320   5.956769   3.666731   2.809558
    43  H    5.744793   5.649857   6.498786   3.409523   3.758330
    44  C    4.209171   3.992355   5.150670   4.012808   4.429997
    45  O    2.941660   2.867091   3.887757   5.165563   5.223497
    46  N    4.801547   4.341726   5.749026   4.324911   5.200008
    47  H    4.469987   3.882098   5.393379   5.340948   6.169926
    48  H    5.805578   5.320195   6.742234   3.823246   5.051360
    49  Zn   2.063657   2.671673   2.776107   6.569555   6.077704
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.120559   0.000000
    38  C    3.074715   2.214362   0.000000
    39  H    3.547011   2.733937   1.922760   0.000000
    40  H    4.840005   2.789930   1.952798   3.142741   0.000000
    41  C    3.200329   4.153708   2.312866   3.695035   3.676733
    42  H    4.459948   5.092817   3.539397   5.270937   4.176136
    43  H    2.761102   4.979875   3.571901   4.473657   5.261516
    44  C    4.458397   5.155882   2.994045   3.919342   4.054077
    45  O    5.604765   6.363062   4.208077   5.201109   4.964716
    46  N    4.759892   5.115325   2.966702   3.236679   3.986662
    47  H    5.795388   6.017316   3.889214   3.959809   4.613851
    48  H    4.175522   4.429658   2.467298   2.276667   3.739145
    49  Zn   7.056783   7.873582   5.841842   7.088770   6.303567
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.834957   0.000000
    43  H    1.766082   2.915212   0.000000
    44  C    1.565608   2.643464   2.670137   0.000000
    45  O    2.538047   2.820211   3.406339   1.320412   0.000000
    46  N    2.525815   3.875070   3.497862   1.343105   2.266567
    47  H    3.494193   4.628595   4.417228   2.085609   2.483665
    48  H    2.682315   4.299629   3.517534   2.057877   3.208155
    49  Zn   3.970988   3.281198   4.635504   3.222674   1.991805
                   46         47         48         49
    46  N    0.000000
    47  H    1.055506   0.000000
    48  H    1.038041   1.818314   0.000000
    49  Zn   4.242536   4.301393   5.190959   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.210276   -4.319122    1.377288
      2          6           0        3.223436   -3.772396   -0.094250
      3          6           0        1.979440   -2.997590   -0.427669
      4          6           0        1.773156   -1.667072   -0.761476
      5          7           0        0.694531   -3.569858   -0.419686
      6          6           0       -0.233267   -2.614830   -0.714104
      7          7           0        0.389842   -1.433937   -0.929115
      8          6           0       -4.218674   -1.162358    3.178522
      9          6           0       -4.864825   -0.189865    2.158602
     10          6           0       -3.942725    0.204674    1.028545
     11          6           0       -2.609896   -0.084193    0.756868
     12          7           0       -4.350420    1.024606   -0.039971
     13          6           0       -3.309359    1.206687   -0.904420
     14          7           0       -2.220278    0.553403   -0.445821
     15          1           0        3.111228   -3.497927    2.117419
     16          1           0        4.149102   -4.843707    1.583188
     17          1           0        2.394550   -5.050681    1.547006
     18          1           0        4.089026   -3.099123   -0.236901
     19          1           0        3.349263   -4.609478   -0.812986
     20          1           0        2.513098   -0.888673   -0.905821
     21          1           0        0.486573   -4.545273   -0.214638
     22          1           0       -1.297466   -2.798139   -0.761683
     23          1           0       -3.920567   -2.106276    2.699042
     24          1           0       -3.341566   -0.711994    3.660960
     25          1           0       -4.937622   -1.407055    3.967900
     26          1           0       -5.202918    0.718451    2.681830
     27          1           0       -5.762382   -0.664424    1.733295
     28          1           0       -1.923330   -0.670080    1.348885
     29          1           0       -5.278731    1.420202   -0.152073
     30          1           0       -3.363967    1.803118   -1.804368
     31          8           0       -0.647889    0.899884   -3.282033
     32          1           0       -0.157854    1.662673   -3.644737
     33          1           0       -1.044080    0.359469   -3.990590
     34          6           0        4.156244    2.413717    3.014689
     35          1           0        3.109661    0.898176    3.657555
     36          1           0        5.719282    1.794552    1.976105
     37          1           0        4.387687    3.763141    3.998331
     38          6           0        3.167269    3.498556    2.169677
     39          1           0        4.224019    4.983623    1.557421
     40          1           0        1.723665    4.190203    3.288181
     41          6           0        2.744958    1.683314    0.800042
     42          1           0        1.498940    0.474711    1.394842
     43          1           0        4.051144    0.785706    0.020798
     44          6           0        1.963223    2.409216   -0.345858
     45          8           0        0.982774    1.836819   -1.020075
     46          7           0        2.223049    3.694630   -0.635911
     47          1           0        1.618294    4.218437   -1.324380
     48          1           0        3.051253    4.150422   -0.207121
     49         30           0       -0.377266    0.408066   -1.296194
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1955741      0.1504788      0.1208510
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1883.2703577052 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12276 LenP2D=   46854.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999009    0.037644   -0.007741    0.022433 Ang=   5.10 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.15869253     A.U. after   17 cycles
            NFock= 17  Conv=0.49D-08     -V/T= 1.9616
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12276 LenP2D=   46854.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002994908    0.000698992    0.002761405
      3        6           0.001118995    0.000614235   -0.002559532
      4        6          -0.000367383    0.001713820   -0.000213494
      5        7          -0.000282506    0.000618126    0.002238077
      6        6          -0.000104700   -0.002496868   -0.001374975
      7        7          -0.002337570    0.001797445   -0.000111552
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001674512    0.001205141    0.000101245
     10        6          -0.003742496   -0.000781046   -0.000265865
     11        6           0.003148903   -0.001901362   -0.000543738
     12        7          -0.001189192    0.001024164    0.000124374
     13        6          -0.000234779   -0.002229274    0.001452834
     14        7           0.002808722    0.003405556    0.001254556
     15        1          -0.002385701    0.006628385   -0.005596728
     16        1          -0.000464818   -0.000396390   -0.000242399
     17        1          -0.002457884   -0.006332258   -0.002052280
     18        1           0.002925201    0.006013621    0.001840222
     19        1           0.002229718   -0.005241188    0.005010627
     20        1           0.002850116    0.003866185    0.002015501
     21        1          -0.000289699   -0.003272830   -0.000968082
     22        1          -0.001498564   -0.001175044   -0.000340201
     23        1           0.000696312   -0.001759749    0.000457889
     24        1          -0.000127964    0.000563264   -0.000301125
     25        1           0.000124109   -0.000394397   -0.000860176
     26        1          -0.000622472    0.001154179   -0.000334077
     27        1           0.000335287   -0.000976554    0.000427320
     28        1           0.000744651   -0.000240355   -0.001351688
     29        1          -0.000340025    0.000353166    0.000189640
     30        1          -0.000193086    0.000910328    0.001777420
     31        8          -0.001468292   -0.000201009    0.000558668
     32        1          -0.000287729   -0.000767914   -0.000358160
     33        1           0.000542268    0.001005088   -0.000783589
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.024335863   -0.063328975   -0.025692653
     36        1           0.062894652   -0.010800985    0.030292860
     37        1          -0.025832634    0.068089129   -0.016954947
     38        6          -0.041977125    0.028530141    0.037764374
     39        1           0.023426366    0.059035976    0.022465046
     40        1          -0.058036019    0.015487826   -0.034287440
     41        6           0.008583143    0.028181377   -0.024387337
     42        1          -0.040913634   -0.060345277   -0.025283929
     43        1           0.070787850   -0.027613487    0.027554904
     44        6           0.010278798    0.032137672   -0.006984208
     45        8          -0.007240469   -0.008493981    0.010170916
     46        7          -0.002682635   -0.018208066   -0.011908088
     47        1          -0.022137340    0.006892854    0.022806630
     48        1           0.016674788    0.009235445   -0.007267698
     49       30          -0.000563941   -0.002687156    0.004319976
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.070787850 RMS     0.017867378

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.080719216 RMS     0.015191089
 Search for a local minimum.
 Step number  65 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   65   64
 DE=  9.33D-01 DEPred=-3.05D+00 R=-3.06D-01
 Trust test=-3.06D-01 RLast= 5.20D+00 DXMaxT set to 3.15D-01
 ITU= -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1
 ITU=  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1
 ITU=  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.02260400 RMS(Int)=  0.00010308
 Iteration  2 RMS(Cart)=  0.00047533 RMS(Int)=  0.00003166
 New curvilinear step failed, DQL= 5.17D-07 SP=-2.00D-01.
 ITry= 1 IFail=1 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.02034360 RMS(Int)=  0.00008342
 Iteration  2 RMS(Cart)=  0.00038453 RMS(Int)=  0.00002569
 New curvilinear step failed, DQL= 3.40D-07 SP=-2.03D-01.
 ITry= 2 IFail=1 DXMaxC= 9.72D-02 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01808320 RMS(Int)=  0.00006585
 Iteration  2 RMS(Cart)=  0.00030344 RMS(Int)=  0.00002033
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002033
 ITry= 3 IFail=0 DXMaxC= 8.64D-02 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00287   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25078   0.00241   0.00000   0.00000   0.00000   6.25078
    Z1        3.45363   0.00134   0.00000   0.00000   0.00000   3.45363
    X8        7.77055  -0.00033   0.00000   0.00000   0.00000   7.77055
    Y8        4.32163   0.00062   0.00000   0.00000   0.00000   4.32163
    Z8        4.84353   0.00279   0.00000   0.00000   0.00000   4.84353
   X34       -5.43839  -0.03341   0.00000   0.00000   0.00000  -5.43839
   Y34       -6.71215   0.05648   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00042   0.00000   0.00000   0.00000   4.72044
    R1        2.96663  -0.00960   0.00000  -0.00592  -0.00474   2.96190
    R2        2.09748  -0.00891   0.00000  -0.00552  -0.00442   2.09307
    R3        2.06921   0.00028   0.00000   0.00018   0.00014   2.06935
    R4        2.09529  -0.00692   0.00000  -0.00429  -0.00343   2.09186
    R5        2.84026   0.00016   0.00000   0.00020   0.00016   2.84043
    R6        2.08974  -0.00678   0.00000  -0.00420  -0.00336   2.08638
    R7        2.09846  -0.00745   0.00000  -0.00461  -0.00369   2.09477
    R8        2.62138  -0.00338   0.00000  -0.00180  -0.00144   2.61995
    R9        2.65810  -0.00236   0.00000  -0.00157  -0.00126   2.65685
   R10        2.66981  -0.00283   0.00000  -0.00158  -0.00127   2.66854
   R11        2.04776  -0.00505   0.00000  -0.00313  -0.00250   2.04526
   R12        2.57694   0.00021   0.00000  -0.00001  -0.00001   2.57694
   R13        1.92411  -0.00339   0.00000  -0.00210  -0.00168   1.92243
   R14        2.55568  -0.00390   0.00000  -0.00240  -0.00192   2.55376
   R15        2.04264  -0.00183   0.00000  -0.00113  -0.00091   2.04173
   R16        3.83394   0.00084   0.00000   0.00073   0.00058   3.83453
   R17        2.92968  -0.00408   0.00000  -0.00253  -0.00203   2.92765
   R18        2.07848  -0.00190   0.00000  -0.00117  -0.00094   2.07754
   R19        2.07431  -0.00044   0.00000  -0.00027  -0.00021   2.07410
   R20        2.06999  -0.00064   0.00000  -0.00040  -0.00032   2.06967
   R21        2.85527  -0.00320   0.00000  -0.00204  -0.00163   2.85364
   R22        2.08137  -0.00133   0.00000  -0.00083  -0.00066   2.08071
   R23        2.08016  -0.00064   0.00000  -0.00039  -0.00032   2.07985
   R24        2.62780  -0.00469   0.00000  -0.00291  -0.00232   2.62548
   R25        2.65923  -0.00252   0.00000  -0.00158  -0.00127   2.65797
   R26        2.67568  -0.00375   0.00000  -0.00236  -0.00188   2.67379
   R27        2.03979  -0.00149   0.00000  -0.00092  -0.00074   2.03905
   R28        2.58017  -0.00248   0.00000  -0.00156  -0.00125   2.57892
   R29        1.91863  -0.00040   0.00000  -0.00025  -0.00020   1.91843
   R30        2.55161  -0.00212   0.00000  -0.00131  -0.00104   2.55057
   R31        2.04284  -0.00200   0.00000  -0.00124  -0.00099   2.04185
   R32        3.84547  -0.00022   0.00000  -0.00017  -0.00013   3.84533
   R33        1.84530   0.00089   0.00000   0.00055   0.00044   1.84574
   R34        1.84291   0.00134   0.00000   0.00083   0.00066   1.84357
   R35        3.89975   0.00048   0.00000   0.00030   0.00024   3.89998
   R36        3.68641  -0.07245   0.00000  -0.04488  -0.03590   3.65051
   R37        3.73435  -0.07060   0.00000  -0.04373  -0.03499   3.69936
   R38        3.18578  -0.07134   0.00000  -0.04419  -0.03536   3.15042
   R39        3.20084  -0.06275   0.00000  -0.03899  -0.03119   3.16964
   R40        3.63349  -0.06725   0.00000  -0.04166  -0.03333   3.60016
   R41        3.69025  -0.06903   0.00000  -0.04276  -0.03421   3.65605
   R42        4.37068  -0.03248   0.00000  -0.01993  -0.01594   4.35474
   R43        3.46757  -0.07707   0.00000  -0.04774  -0.03819   3.42938
   R44        3.33741  -0.08072   0.00000  -0.05000  -0.04000   3.29741
   R45        2.95857  -0.01550   0.00000  -0.00967  -0.00773   2.95084
   R46        2.49522  -0.01887   0.00000  -0.01158  -0.00926   2.48596
   R47        2.53810   0.00022   0.00000   0.00014   0.00011   2.53821
   R48        3.76397  -0.00358   0.00000  -0.00208  -0.00165   3.76231
   R49        1.99462  -0.03238   0.00000  -0.02006  -0.01605   1.97857
   R50        1.96161  -0.01921   0.00000  -0.01190  -0.00952   1.95209
    A1        1.94780  -0.00114   0.00000  -0.00071  -0.00057   1.94723
    A2        1.91338   0.00007   0.00000   0.00004   0.00003   1.91341
    A3        1.95997  -0.00104   0.00000  -0.00064  -0.00051   1.95946
    A4        1.88134   0.00079   0.00000   0.00049   0.00039   1.88173
    A5        1.89698   0.00039   0.00000   0.00024   0.00019   1.89717
    A6        1.86075   0.00112   0.00000   0.00069   0.00056   1.86130
    A7        1.96117   0.00153   0.00000   0.00115   0.00092   1.96209
    A8        1.91719  -0.00166   0.00000  -0.00097  -0.00078   1.91642
    A9        1.92317  -0.00100   0.00000  -0.00078  -0.00063   1.92254
   A10        1.88114   0.00056   0.00000   0.00028   0.00022   1.88136
   A11        1.91644   0.00030   0.00000   0.00013   0.00010   1.91654
   A12        1.86164   0.00022   0.00000   0.00016   0.00013   1.86177
   A13        2.30624  -0.00108   0.00000  -0.00033  -0.00026   2.30597
   A14        2.14728   0.00223   0.00000   0.00105   0.00083   2.14811
   A15        1.82942  -0.00116   0.00000  -0.00072  -0.00057   1.82885
   A16        1.90968   0.00208   0.00000   0.00121   0.00097   1.91065
   A17        2.23890  -0.00079   0.00000  -0.00045  -0.00036   2.23854
   A18        2.13441  -0.00128   0.00000  -0.00076  -0.00060   2.13380
   A19        1.91278  -0.00026   0.00000  -0.00013  -0.00011   1.91267
   A20        2.18641  -0.00034   0.00000  -0.00022  -0.00018   2.18623
   A21        2.18393   0.00061   0.00000   0.00036   0.00029   2.18422
   A22        1.90961   0.00026   0.00000   0.00030   0.00024   1.90986
   A23        2.16589   0.00041   0.00000   0.00018   0.00014   2.16603
   A24        2.20768  -0.00067   0.00000  -0.00049  -0.00039   2.20729
   A25        1.86311  -0.00091   0.00000  -0.00066  -0.00053   1.86259
   A26        2.14302   0.00132   0.00000   0.00155   0.00125   2.14426
   A27        2.27487  -0.00042   0.00000  -0.00089  -0.00072   2.27415
   A28        1.94390   0.00007   0.00000   0.00004   0.00003   1.94393
   A29        1.94423   0.00045   0.00000   0.00028   0.00022   1.94445
   A30        1.91842  -0.00100   0.00000  -0.00062  -0.00049   1.91793
   A31        1.90407  -0.00038   0.00000  -0.00024  -0.00019   1.90387
   A32        1.87583   0.00050   0.00000   0.00031   0.00025   1.87608
   A33        1.87484   0.00039   0.00000   0.00024   0.00019   1.87503
   A34        1.98393  -0.00172   0.00000  -0.00115  -0.00091   1.98301
   A35        1.90999   0.00034   0.00000   0.00021   0.00017   1.91015
   A36        1.90032   0.00074   0.00000   0.00050   0.00040   1.90072
   A37        1.90423   0.00056   0.00000   0.00038   0.00030   1.90453
   A38        1.89781   0.00070   0.00000   0.00046   0.00036   1.89817
   A39        1.86375  -0.00055   0.00000  -0.00035  -0.00028   1.86347
   A40        2.31423  -0.00007   0.00000  -0.00008  -0.00006   2.31417
   A41        2.14509  -0.00088   0.00000  -0.00054  -0.00044   2.14465
   A42        1.82387   0.00096   0.00000   0.00062   0.00050   1.82437
   A43        1.91363  -0.00006   0.00000  -0.00006  -0.00005   1.91358
   A44        2.23350   0.00043   0.00000   0.00028   0.00023   2.23372
   A45        2.13562  -0.00036   0.00000  -0.00021  -0.00017   2.13545
   A46        1.91510  -0.00085   0.00000  -0.00055  -0.00044   1.91466
   A47        2.18434   0.00021   0.00000   0.00014   0.00011   2.18445
   A48        2.18375   0.00064   0.00000   0.00040   0.00032   2.18407
   A49        1.91287  -0.00034   0.00000  -0.00020  -0.00016   1.91271
   A50        2.16776   0.00015   0.00000   0.00009   0.00007   2.16783
   A51        2.20239   0.00020   0.00000   0.00012   0.00009   2.20248
   A52        1.85919   0.00030   0.00000   0.00019   0.00015   1.85935
   A53        2.17976   0.00038   0.00000   0.00031   0.00025   2.18001
   A54        2.24353  -0.00067   0.00000  -0.00049  -0.00040   2.24313
   A55        1.94644   0.00010   0.00000   0.00006   0.00005   1.94649
   A56        2.06893   0.00001   0.00000   0.00001   0.00001   2.06894
   A57        2.24001  -0.00008   0.00000  -0.00005  -0.00004   2.23997
   A58        1.93278  -0.00449   0.00000  -0.00278  -0.00225   1.93052
   A59        2.09814  -0.01870   0.00000  -0.01158  -0.00944   2.08870
   A60        1.92702   0.00381   0.00000   0.00236   0.00186   1.92887
   A61        2.03629  -0.01922   0.00000  -0.01191  -0.00964   2.02665
   A62        1.98264  -0.00051   0.00000  -0.00031  -0.00027   1.98237
   A63        1.42890   0.05791   0.00000   0.03587   0.02860   1.45750
   A64        1.90989  -0.02188   0.00000  -0.01368  -0.01093   1.89896
   A65        1.95275  -0.02020   0.00000  -0.01264  -0.01009   1.94266
   A66        1.46999   0.06317   0.00000   0.03949   0.03169   1.50168
   A67        1.89138   0.01540   0.00000   0.00961   0.00757   1.89895
   A68        2.11527  -0.01548   0.00000  -0.00966  -0.00772   2.10756
   A69        2.07394  -0.01723   0.00000  -0.01076  -0.00860   2.06534
   A70        2.03641  -0.00631   0.00000  -0.00385  -0.00309   2.03333
   A71        2.12367  -0.01301   0.00000  -0.00788  -0.00631   2.11737
   A72        1.73220   0.04049   0.00000   0.02441   0.01954   1.75174
   A73        1.88650   0.00655   0.00000   0.00397   0.00314   1.88963
   A74        1.77581  -0.01125   0.00000  -0.00673  -0.00538   1.77043
   A75        1.85668  -0.01438   0.00000  -0.00862  -0.00687   1.84980
   A76        2.14539  -0.00352   0.00000  -0.00138  -0.00108   2.14431
   A77        2.10042  -0.00481   0.00000  -0.00337  -0.00271   2.09771
   A78        2.03561   0.00844   0.00000   0.00483   0.00385   2.03945
   A79        2.10014  -0.00192   0.00000  -0.00119  -0.00095   2.09919
   A80        2.07758   0.00566   0.00000   0.00351   0.00281   2.08039
   A81        2.10443  -0.00366   0.00000  -0.00227  -0.00181   2.10262
   A82        1.90888   0.00046   0.00000   0.00010   0.00007   1.90895
   A83        2.02647  -0.00096   0.00000  -0.00098  -0.00079   2.02569
   A84        1.94766   0.00083   0.00000   0.00131   0.00105   1.94871
   A85        1.84039   0.00060   0.00000   0.00067   0.00054   1.84092
   A86        2.10512  -0.00051   0.00000  -0.00067  -0.00053   2.10459
   A87        1.62281  -0.00076   0.00000  -0.00072  -0.00058   1.62223
   A88        2.88192  -0.00042   0.00000  -0.00018  -0.00011   2.88181
   A89        3.65870   0.00328   0.00000   0.00065   0.00050   3.65920
    D1       -1.02352   0.00052   0.00000   0.00027   0.00022  -1.02330
    D2        1.07042   0.00109   0.00000   0.00072   0.00057   1.07100
    D3        3.11646  -0.00022   0.00000  -0.00013  -0.00011   3.11636
    D4       -3.10657   0.00022   0.00000   0.00009   0.00007  -3.10650
    D5       -1.01263   0.00079   0.00000   0.00053   0.00043  -1.01220
    D6        1.03342  -0.00053   0.00000  -0.00032  -0.00025   1.03316
    D7        1.11162  -0.00058   0.00000  -0.00040  -0.00032   1.11129
    D8       -3.07763   0.00000   0.00000   0.00004   0.00003  -3.07760
    D9       -1.03159  -0.00132   0.00000  -0.00081  -0.00065  -1.03223
   D10        2.02854  -0.00109   0.00000  -0.00045  -0.00036   2.02818
   D11       -1.08488  -0.00056   0.00000  -0.00019  -0.00015  -1.08503
   D12       -0.08620  -0.00035   0.00000  -0.00014  -0.00011  -0.08631
   D13        3.08356   0.00017   0.00000   0.00012   0.00009   3.08366
   D14       -2.10766  -0.00109   0.00000  -0.00056  -0.00045  -2.10810
   D15        1.06211  -0.00056   0.00000  -0.00030  -0.00024   1.06187
   D16       -3.09984   0.00017   0.00000  -0.00009  -0.00007  -3.09991
   D17        0.06317  -0.00052   0.00000  -0.00032  -0.00026   0.06292
   D18        0.01733  -0.00024   0.00000  -0.00029  -0.00023   0.01709
   D19       -3.10285  -0.00094   0.00000  -0.00052  -0.00042  -3.10327
   D20        3.10328   0.00022   0.00000   0.00026   0.00021   3.10349
   D21       -0.02652  -0.00026   0.00000  -0.00010  -0.00008  -0.02660
   D22       -0.01671   0.00064   0.00000   0.00046   0.00037  -0.01634
   D23        3.13668   0.00016   0.00000   0.00010   0.00008   3.13676
   D24       -0.01193  -0.00021   0.00000   0.00003   0.00003  -0.01191
   D25        3.06530  -0.00045   0.00000  -0.00001  -0.00001   3.06529
   D26        3.10977   0.00044   0.00000   0.00025   0.00020   3.10997
   D27       -0.09619   0.00020   0.00000   0.00021   0.00017  -0.09602
   D28        0.00987  -0.00078   0.00000  -0.00045  -0.00036   0.00952
   D29       -3.13118  -0.00031   0.00000  -0.00030  -0.00024  -3.13142
   D30        3.13969  -0.00031   0.00000  -0.00009  -0.00007   3.13962
   D31       -0.00136   0.00016   0.00000   0.00006   0.00005  -0.00132
   D32        0.00116   0.00060   0.00000   0.00025   0.00020   0.00136
   D33       -3.06943   0.00078   0.00000   0.00017   0.00014  -3.06929
   D34       -3.14098   0.00011   0.00000   0.00009   0.00007  -3.14090
   D35        0.07161   0.00029   0.00000   0.00002   0.00001   0.07163
   D36       -2.57548   0.00002   0.00000  -0.00009  -0.00008  -2.57556
   D37        1.62860  -0.00046   0.00000  -0.00037  -0.00030   1.62830
   D38       -0.20131   0.00049   0.00000   0.00025   0.00021  -0.20110
   D39        0.48522  -0.00027   0.00000  -0.00010  -0.00008   0.48514
   D40       -1.59388  -0.00075   0.00000  -0.00038  -0.00031  -1.59419
   D41        2.85939   0.00019   0.00000   0.00024   0.00020   2.85959
   D42       -1.06435  -0.00011   0.00000  -0.00008  -0.00006  -1.06441
   D43        3.08518   0.00011   0.00000   0.00008   0.00006   3.08524
   D44        1.05397   0.00017   0.00000   0.00010   0.00008   1.05406
   D45        1.06584  -0.00024   0.00000  -0.00016  -0.00013   1.06572
   D46       -1.06782  -0.00002   0.00000   0.00000   0.00000  -1.06782
   D47       -3.09902   0.00004   0.00000   0.00002   0.00002  -3.09900
   D48       -3.14136  -0.00012   0.00000  -0.00008  -0.00007  -3.14143
   D49        1.00817   0.00010   0.00000   0.00007   0.00005   1.00822
   D50       -1.02304   0.00016   0.00000   0.00009   0.00007  -1.02296
   D51       -0.06057   0.00018   0.00000   0.00015   0.00011  -0.06045
   D52        3.08446   0.00003   0.00000   0.00007   0.00005   3.08451
   D53        2.07627  -0.00015   0.00000  -0.00010  -0.00008   2.07619
   D54       -1.06189  -0.00030   0.00000  -0.00018  -0.00014  -1.06204
   D55       -2.18030  -0.00012   0.00000  -0.00006  -0.00005  -2.18035
   D56        0.96473  -0.00026   0.00000  -0.00014  -0.00011   0.96462
   D57       -3.13347  -0.00045   0.00000  -0.00025  -0.00021  -3.13367
   D58       -0.02359   0.00012   0.00000   0.00008   0.00007  -0.02352
   D59        0.00515  -0.00033   0.00000  -0.00018  -0.00015   0.00500
   D60        3.11503   0.00025   0.00000   0.00015   0.00012   3.11515
   D61       -3.14002  -0.00002   0.00000  -0.00004  -0.00003  -3.14006
   D62        0.00030   0.00006   0.00000   0.00003   0.00002   0.00033
   D63        0.00418  -0.00014   0.00000  -0.00010  -0.00008   0.00410
   D64       -3.13868  -0.00005   0.00000  -0.00003  -0.00003  -3.13871
   D65       -0.01262   0.00067   0.00000   0.00041   0.00033  -0.01229
   D66       -3.11690   0.00033   0.00000   0.00018   0.00015  -3.11675
   D67       -3.12462   0.00012   0.00000   0.00008   0.00007  -3.12455
   D68        0.05429  -0.00022   0.00000  -0.00014  -0.00011   0.05418
   D69       -0.01243   0.00058   0.00000   0.00037   0.00030  -0.01213
   D70       -3.13505  -0.00001   0.00000   0.00001   0.00001  -3.13504
   D71        3.13043   0.00050   0.00000   0.00030   0.00024   3.13067
   D72        0.00781  -0.00009   0.00000  -0.00006  -0.00005   0.00777
   D73        0.01515  -0.00075   0.00000  -0.00047  -0.00038   0.01477
   D74        3.11761  -0.00037   0.00000  -0.00021  -0.00017   3.11744
   D75        3.13730  -0.00016   0.00000  -0.00010  -0.00008   3.13722
   D76       -0.04343   0.00023   0.00000   0.00016   0.00012  -0.04330
   D77        0.57777   0.00050   0.00000   0.00070   0.00056   0.57833
   D78        2.76865  -0.00001   0.00000  -0.00001  -0.00001   2.76864
   D79       -1.71558  -0.00076   0.00000  -0.00073  -0.00060  -1.71618
   D80       -2.51808   0.00006   0.00000   0.00041   0.00033  -2.51775
   D81       -0.32720  -0.00046   0.00000  -0.00031  -0.00024  -0.32745
   D82        1.47175  -0.00121   0.00000  -0.00103  -0.00083   1.47092
   D83       -2.06824   0.00007   0.00000  -0.00026  -0.00021  -2.06845
   D84        2.09891  -0.00036   0.00000  -0.00027  -0.00021   2.09870
   D85       -0.04642   0.00032   0.00000   0.00055   0.00044  -0.04598
   D86        0.79926   0.00022   0.00000  -0.00016  -0.00014   0.79912
   D87       -1.31678  -0.00021   0.00000  -0.00018  -0.00014  -1.31692
   D88        2.82108   0.00047   0.00000   0.00064   0.00051   2.82159
   D89        3.13654  -0.00285   0.00000  -0.00180  -0.00136   3.13518
   D90        1.04009   0.00542   0.00000   0.00340   0.00274   1.04283
   D91       -1.03324   0.00077   0.00000   0.00048   0.00043  -1.03281
   D92       -0.96341  -0.00618   0.00000  -0.00387  -0.00309  -0.96650
   D93       -3.05985   0.00209   0.00000   0.00133   0.00100  -3.05885
   D94        1.15000  -0.00256   0.00000  -0.00159  -0.00131   1.14869
   D95        1.05453  -0.00312   0.00000  -0.00197  -0.00156   1.05297
   D96       -1.04192   0.00515   0.00000   0.00323   0.00254  -1.03938
   D97       -3.11525   0.00050   0.00000   0.00031   0.00023  -3.11502
   D98        1.41049  -0.00828   0.00000  -0.00505  -0.00403   1.40646
   D99       -0.96175   0.00650   0.00000   0.00394   0.00314  -0.95860
   D100      -2.98392   0.00004   0.00000   0.00001   0.00002  -2.98390
   D101      -2.96601   0.00271   0.00000   0.00181   0.00143  -2.96458
   D102       0.94493   0.01749   0.00000   0.01081   0.00861   0.95354
   D103      -1.07724   0.01103   0.00000   0.00687   0.00548  -1.07176
   D104      -0.54142  -0.01808   0.00000  -0.01117  -0.00890  -0.55032
   D105      -2.91366  -0.00331   0.00000  -0.00217  -0.00172  -2.91538
   D106       1.34735  -0.00977   0.00000  -0.00611  -0.00485   1.34250
   D107      -2.55683  -0.00243   0.00000  -0.00143  -0.00114  -2.55798
   D108       0.51866   0.00004   0.00000   0.00007   0.00005   0.51870
   D109      -0.46420   0.00089   0.00000   0.00054   0.00042  -0.46378
   D110       2.61129   0.00335   0.00000   0.00203   0.00161   2.61290
   D111       1.50903  -0.00154   0.00000  -0.00087  -0.00068   1.50835
   D112      -1.69867   0.00092   0.00000   0.00062   0.00051  -1.69816
   D113      -0.51185   0.00031   0.00000  -0.00028  -0.00022  -0.51207
   D114       1.61524   0.00130   0.00000   0.00076   0.00062   1.61585
   D115      -2.63307   0.00150   0.00000   0.00056   0.00045  -2.63262
   D116       2.79080  -0.00066   0.00000  -0.00057  -0.00047   2.79033
   D117      -1.36529   0.00033   0.00000   0.00046   0.00037  -1.36492
   D118       0.66958   0.00053   0.00000   0.00027   0.00021   0.66978
   D119      -3.01026  -0.00339   0.00000  -0.00210  -0.00168  -3.01194
   D120       0.17992  -0.00528   0.00000  -0.00328  -0.00262   0.17730
   D121       0.06927  -0.00148   0.00000  -0.00091  -0.00073   0.06854
   D122      -3.02374  -0.00337   0.00000  -0.00208  -0.00167  -3.02540
         Item               Value     Threshold  Converged?
 Maximum Force            0.080719     0.000450     NO 
 RMS     Force            0.014901     0.000300     NO 
 Maximum Displacement     0.086419     0.001800     NO 
 RMS     Displacement     0.017848     0.001200     NO 
 Predicted change in Energy=-9.051499D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.089106    2.972652    0.296695
      3          6           0       -2.724250    2.649162   -0.243488
      4          6           0       -2.191569    1.492967   -0.792681
      5          7           0       -1.660881    3.568900   -0.242632
      6          6           0       -0.542610    2.975315   -0.749273
      7          7           0       -0.828336    1.700993   -1.096722
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.883890    1.687304    1.361076
     10          6           0        3.986265    1.183796    0.256042
     11          6           0        2.605147    1.096994    0.132554
     12          7           0        4.482010    0.663730   -0.953137
     13          6           0        3.442022    0.292401   -1.754986
     14          7           0        2.274448    0.530615   -1.121169
     15          1           0       -3.651460    2.467605    2.421117
     16          1           0       -5.080810    3.500515    2.180012
     17          1           0       -3.472896    4.218793    2.047236
     18          1           0       -4.739137    2.098599    0.116550
     19          1           0       -4.527476    3.817482   -0.271530
     20          1           0       -2.693203    0.556521   -0.999612
     21          1           0       -1.713641    4.527363    0.094238
     22          1           0        0.413642    3.468621   -0.847139
     23          1           0        3.505969    3.152236    2.258797
     24          1           0        3.459961    1.539741    3.033444
     25          1           0        4.818896    2.631760    3.325239
     26          1           0        5.523049    0.861810    1.710903
     27          1           0        5.555200    2.456052    0.949124
     28          1           0        1.854974    1.373429    0.857195
     29          1           0        5.464608    0.578474   -1.193638
     30          1           0        3.557584   -0.142120   -2.737493
     31          8           0        0.544727    0.095717   -3.852491
     32          1           0        0.251210   -0.725936   -4.291498
     33          1           0        0.686790    0.814593   -4.496530
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.252729   -1.904166    3.289050
     36          1           0       -4.650937   -3.306559    1.705280
     37          1           0       -2.621205   -4.996730    3.289128
     38          6           0       -1.740529   -4.156887    1.423798
     39          1           0       -2.399986   -5.783387    0.682778
     40          1           0       -0.057124   -4.512191    2.308647
     41          6           0       -1.982582   -2.163458    0.293288
     42          1           0       -1.072433   -0.740546    0.956809
     43          1           0       -3.547721   -1.609557   -0.243610
     44          6           0       -1.168770   -2.474687   -1.002542
     45          8           0       -0.478253   -1.560188   -1.648646
     46          7           0       -1.090202   -3.733343   -1.464815
     47          1           0       -0.453316   -3.963609   -2.263308
     48          1           0       -1.696175   -4.460718   -1.051512
     49         30           0        0.379745    0.230013   -1.799701
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.567368   0.000000
     3  C    2.552041   1.503089   0.000000
     4  C    3.695693   2.641374   1.386416   0.000000
     5  N    3.181162   2.557863   1.405942   2.212167   0.000000
     6  C    4.374638   3.697524   2.263127   2.217725   1.363655
     7  N    4.646554   3.767140   2.285065   1.412133   2.216230
     8  C    8.270362   8.536091   7.398807   7.185155   6.545355
     9  C    9.103525   9.126866   7.834768   7.398551   6.996164
    10  C    8.470955   8.271232   6.886787   6.273838   6.150419
    11  C    7.225839   6.953996   5.563551   4.901157   4.944702
    12  N    9.366165   8.964219   7.508377   6.726815   6.832272
    13  C    8.845280   8.252940   6.772138   5.839925   6.249982
    14  N    7.520604   6.961947   5.499595   4.580320   5.048744
    15  H    1.107603   2.227055   2.827155   3.661926   3.502973
    16  H    1.095053   2.192943   3.485905   4.605961   4.191634
    17  H    1.106962   2.235391   2.876044   4.139693   2.991531
    18  H    2.201842   1.104066   2.119556   2.771930   3.430228
    19  H    2.209671   1.108506   2.148809   3.336380   2.877498
    20  H    4.175673   3.076791   2.225271   1.082306   3.273092
    21  H    3.163402   2.846216   2.159404   3.197280   1.017308
    22  H    5.216532   4.672160   3.298829   3.270061   2.163129
    23  H    7.581933   7.846480   6.732766   6.672828   5.755613
    24  H    7.820572   8.156681   7.086153   6.825043   6.408836
    25  H    9.031720   9.414924   8.344769   8.209795   7.456235
    26  H    9.892992   9.942291   8.662113   8.135209   7.921709
    27  H    9.694816   9.680144   8.367133   7.998366   7.398009
    28  H    6.300398   6.180919   4.879374   4.371600   4.288466
    29  H   10.360254   9.961256   8.499878   7.721017   7.785862
    30  H    9.528963   8.796589   7.312507   6.285584   6.872291
    31  O    7.987696   6.853094   5.498290   4.336134   5.473462
    32  H    8.504028   7.319113   6.052358   4.809617   6.204436
    33  H    8.292297   7.102211   5.752321   4.739581   5.585106
    34  C    6.993358   6.991609   6.781773   6.062187   7.726440
    35  H    5.707361   6.009145   5.782210   5.310817   6.540452
    36  H    6.641615   6.459742   6.555946   5.943379   7.746402
    37  H    8.554356   8.638312   8.423162   7.678666   9.314804
    38  C    7.827759   7.590553   7.076005   6.085808   7.903867
    39  H    9.312481   8.925828   8.489464   7.427364   9.426979
    40  H    8.799034   8.736573   8.056794   7.087737   8.624679
    41  C    6.050848   5.551314   4.898930   3.820006   5.766336
    42  H    5.107365   4.829483   3.957188   3.049879   4.511791
    43  H    5.360458   4.645608   4.337602   3.430201   5.511496
    44  C    7.058167   6.315844   5.408282   4.102735   6.111022
    45  O    6.973168   6.113039   4.973690   3.604147   5.448213
    46  N    8.321615   7.554251   6.700606   5.383223   7.425777
    47  H    9.090193   8.239194   7.277744   5.912571   7.891771
    48  H    8.616040   7.924567   7.229124   5.979863   8.070334
    49  Zn   6.508432   5.646908   4.231887   3.036576   4.211506
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351391   0.000000
     8  C    5.754215   6.176113   0.000000
     9  C    5.963175   6.218560   1.549247   0.000000
    10  C    4.973018   5.027708   2.560294   1.510083   0.000000
    11  C    3.770157   3.696585   3.097413   2.655259   1.389342
    12  N    5.534600   5.412607   3.890427   2.562185   1.406536
    13  C    4.907828   4.544601   4.803401   3.706020   2.266058
    14  N    3.748425   3.316271   4.476034   3.782679   2.292090
    15  H    4.469238   4.575250   7.766858   8.636247   8.041801
    16  H    5.426952   5.662049   9.280479  10.161380   9.554093
    17  H    4.237131   4.818453   7.844035   8.758717   8.249768
    18  H    4.373685   4.113938   9.184964   9.711883   8.774336
    19  H    4.100809   4.340979   9.220531   9.786565   8.927397
    20  H    3.246272   2.190200   7.873868   8.016474   6.825352
    21  H    2.119358   3.192259   6.712147   7.293712   6.610186
    22  H    1.080439   2.174698   5.167582   5.294565   4.381902
    23  H    5.046858   5.670257   1.099389   2.202407   2.848941
    24  H    5.691257   5.955986   1.097564   2.201401   2.849150
    25  H    6.742806   7.232656   1.095221   2.180403   3.494259
    26  H    6.878342   6.994790   2.179032   1.101064   2.140561
    27  H    6.351180   6.745750   2.171707   1.100607   2.135546
    28  H    3.300786   3.335453   2.972988   3.086543   2.222554
    29  H    6.482976   6.393011   4.342955   2.844872   2.157193
    30  H    5.521143   5.032444   5.856933   4.680187   3.301980
    31  O    4.370852   3.472244   7.660701   6.967264   5.468834
    32  H    5.184281   4.154756   8.424263   7.696561   6.186908
    33  H    4.496896   3.826225   7.983602   7.258706   5.797394
    34  C    7.655237   6.686952   9.107931   9.433286   8.635365
    35  H    6.560632   5.853295   7.655185   8.218702   7.593398
    36  H    7.897159   6.894859  10.431285  10.768940   9.841993
    37  H    9.175116   8.204240   9.945578  10.233286   9.542389
    38  C    7.551526   6.442040   8.779095   8.834106   7.917242
    39  H    9.067275   7.851921  10.539029  10.455916   9.460864
    40  H    8.102427   7.127059   7.979602   7.984062   7.280553
    41  C    5.437595   4.265958   7.880458   7.944619   6.843437
    42  H    4.122991   3.199639   6.214814   6.444817   5.457526
    43  H    5.505219   4.368363   9.040534   9.194366   8.050678
    44  C    5.491698   4.190593   7.954431   7.716447   6.445380
    45  O    4.624263   3.326031   7.321832   6.953935   5.575770
    46  N    6.768896   5.453080   8.917974   8.547447   7.273935
    47  H    7.102743   5.795627   9.121683   8.576407   7.249330
    48  H    7.531046   6.222690   9.608882   9.322876   8.115440
    49  Zn   3.080718   2.029144   6.098723   5.692234   4.259433
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.211121   0.000000
    13  C    2.215974   1.364707   0.000000
    14  N    1.414910   2.217946   1.349703   0.000000
    15  H    6.801561   8.988487   8.514038   7.170503   0.000000
    16  H    8.309208  10.455214   9.920427   8.591736   1.779909
    17  H    7.096072   9.215272   8.814167   7.528175   1.799537
    18  H    7.412286   9.393223   8.584658   7.292524   2.574925
    19  H    7.644517   9.569826   8.839668   7.602076   3.136864
    20  H    5.444853   7.176165   6.187191   4.969206   4.033842
    21  H    5.515508   7.376364   6.923539   5.775472   3.662255
    22  H    3.374479   4.942699   4.481478   3.488492   5.311176
    23  H    3.091343   4.178736   4.928813   4.451260   7.191930
    24  H    3.056451   4.207708   4.948257   4.436732   7.197791
    25  H    4.177251   4.721349   5.759954   5.537109   8.520054
    26  H    3.325755   2.867072   4.082559   4.322468   9.341017
    27  H    3.349125   2.825376   4.056984   4.330907   9.323599
    28  H    1.079018   3.268378   3.242041   2.190940   5.827855
    29  H    3.194396   1.015188   2.118444   3.191342   9.986890
    30  H    3.267983   2.165152   1.080501   2.170602   9.240793
    31  O    4.596572   4.922509   3.582251   3.262083   7.911510
    32  H    5.332573   5.565564   4.201450   3.965274   8.395757
    33  H    5.018791   5.194429   3.921740   3.740904   8.331068
    34  C    7.567759   9.156941   8.532721   7.504099   6.069511
    35  H    6.524522   8.363428   7.918168   6.772999   4.671417
    36  H    8.632236  10.307332   9.509045   8.406763   5.903587
    37  H    8.626250  10.024634   9.496353   8.600563   7.584929
    38  C    6.939414   8.222417   7.533901   6.676044   6.966361
    39  H    8.526063   9.570967   8.774221   8.060470   8.524487
    40  H    6.579212   7.617948   7.200086   6.529147   7.851716
    41  C    5.630598   7.165020   6.297062   5.232687   5.362793
    42  H    4.192916   6.039182   5.366667   4.139499   4.368960
    43  H    6.732362   8.375431   7.399878   6.264830   4.871836
    44  C    5.318628   6.464010   5.429765   4.571834   6.504725
    45  O    4.443045   5.480306   4.337275   3.496720   6.546398
    46  N    6.288033   7.116573   6.068927   5.442453   7.753210
    47  H    6.379974   6.891027   5.791862   5.379891   8.575108
    48  H    7.126819   8.027429   7.034777   6.378409   7.992743
    49  Zn   3.072081   4.211100   3.063238   2.034863   6.250819
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.766052   0.000000
    18  H    2.517933   3.134667   0.000000
    19  H    2.533121   2.578733   1.774815   0.000000
    20  H    4.947502   4.827363   2.794578   3.811630   0.000000
    21  H    4.091784   2.646582   3.879822   2.924958   4.233631
    22  H    6.273250   4.903605   5.418191   4.986750   4.260993
    23  H    8.594200   7.063063   8.583772   8.448747   7.468915
    24  H    8.804417   7.497629   8.720425   8.939245   7.422513
    25  H   10.003523   8.538489  10.096334  10.084510   8.913057
    26  H   10.937306   9.607783  10.458684  10.662039   8.657187
    27  H   10.757821   9.263889  10.334135  10.247138   8.685732
    28  H    7.374242   6.156175   6.675083   6.926982   4.980059
    29  H   11.451012  10.180087  10.399220  10.544344   8.160148
    30  H   10.586430   9.557136   9.055494   9.334218   6.525387
    31  O    8.923587   8.243047   6.905363   7.238927   4.339983
    32  H    9.390089   8.859959   7.232735   7.722606   4.598998
    33  H    9.222559   8.468319   7.236702   7.352315   4.870256
    34  C    7.395322   7.806479   6.408095   8.043583   5.398731
    35  H    6.199886   6.365653   5.680591   7.112627   4.964032
    36  H    6.837136   7.624673   5.634499   7.394253   5.106129
    37  H    8.915322   9.337747   8.055717   9.695488   7.016913
    38  C    8.388393   8.575650   7.059153   8.615786   5.384860
    39  H    9.778515  10.151674   8.241234   9.879960   6.565885
    40  H    9.458193   9.379014   8.392203   9.799225   6.601919
    41  C    6.726020   6.784578   5.078874   6.524351   3.094327
    42  H    5.962375   5.616609   4.712908   5.849937   2.852519
    43  H    5.859791   6.262846   3.911471   5.514840   2.448190
    44  C    7.818935   7.707971   5.908877   7.169845   3.392953
    45  O    7.839188   7.484922   5.887085   6.871098   3.131726
    46  N    9.029863   9.013778   7.058823   8.381750   4.603147
    47  H    9.842254   9.728842   7.796304   9.006184   5.200539
    48  H    9.234702   9.385780   7.324521   8.783691   5.115608
    49  Zn   7.506795   6.749232   5.776382   6.267859   3.192141
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555868   0.000000
    23  H    5.815550   4.394248   0.000000
    24  H    6.658152   5.297128   1.789507   0.000000
    25  H    7.530387   6.124977   1.769738   1.767584   0.000000
    26  H    8.271612   6.280532   3.100782   2.542644   2.496925
    27  H    7.606393   5.539628   2.529677   3.094195   2.493780
    28  H    4.823320   3.061376   2.802575   2.709189   4.057028
    29  H    8.293347   5.829688   4.730731   4.776072   5.005314
    30  H    7.590033   5.147355   5.984844   6.011814   6.785428
    31  O    6.349518   4.519492   7.447086   7.615767   8.730398
    32  H    7.119865   5.429946   8.278891   8.311688   9.494871
    33  H    6.373529   4.520678   7.684190   8.057098   9.030862
    34  C    8.509290   8.444622   9.260470   8.147385   9.907701
    35  H    7.201528   7.285906   7.732478   6.675377   8.401417
    36  H    8.520182   8.835603  10.419094   9.541347  11.294496
    37  H   10.086592   9.898544  10.247414   8.931484  10.655997
    38  C    8.785479   8.242935   9.035830   7.879570   9.629499
    39  H   10.350315   9.790649  10.826334   9.669169  11.397788
    40  H    9.453105   8.594997   8.452310   7.037123   8.708907
    41  C    6.699182   6.225976   7.889487   7.130457   8.857028
    42  H    5.376434   4.814534   6.149039   5.482218   7.189553
    43  H    6.414030   6.468736   8.870809   8.352531  10.036221
    44  C    7.108342   6.152324   8.009481   7.336891   8.980960
    45  O    6.451520   5.169799   7.304045   6.858649   8.388788
    46  N    8.429626   7.383181   9.077514   8.291184   9.918498
    47  H    8.901857   7.615459   9.314538   8.582319  10.125561
    48  H    9.060830   8.207772   9.796811   8.903826  10.578532
    49  Zn   5.141643   3.375961   5.897802   5.878981   7.193015
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.767186   0.000000
    28  H    3.800703   3.856449   0.000000
    29  H    2.918912   2.850427   4.226976   0.000000
    30  H    4.965798   4.932759   4.256472   2.557241   0.000000
    31  O    7.504794   7.330179   5.052765   5.613179   3.221350
    32  H    8.145062   8.106879   5.786919   6.203043   3.699714
    33  H    7.869171   7.486718   5.508114   5.813122   3.500139
    34  C    9.522391  10.469541   7.025023  10.014237   8.969487
    35  H    8.402612   9.243944   5.790489   9.263653   8.554751
    36  H   10.994786  11.744986   8.059057  11.217016   9.855543
    37  H   10.155893  11.308102   8.156556  10.796225   9.902770
    38  C    8.833420   9.858191   6.620655   9.010472   7.842493
    39  H   10.391832  11.456190   8.327972  10.288151   8.889027
    40  H    7.770168   9.050022   6.356363   8.286760   7.591256
    41  C    8.215617   8.864996   5.249228   8.074018   6.630602
    42  H    6.829098   7.358248   3.612274   7.006935   5.953406
    43  H    9.602429  10.040665   6.268898   9.322666   7.671909
    44  C    7.954586   8.563467   5.235422   7.304794   5.548815
    45  O    7.291658   7.699426   4.508802   6.332338   4.414124
    46  N    8.656541   9.396653   6.336001   7.850531   6.009868
    47  H    8.648466   9.361305   6.599221   7.536348   5.560212
    48  H    9.384958  10.218938   7.091621   8.757310   7.006769
    49  Zn   6.259160   6.268702   3.246967   5.132696   3.334157
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976726   0.000000
    33  H    0.975577   1.614001   0.000000
    34  C    8.083781   7.992117   8.983094   0.000000
    35  H    7.926341   8.069860   8.754865   1.931768   0.000000
    36  H    8.334220   8.164068   9.161750   1.957620   3.197880
    37  H    9.325174   9.162770  10.263078   1.667132   3.114438
    38  C    7.151661   6.957230   8.102948   1.677303   2.969219
    39  H    7.987732   7.572983   8.937939   2.915937   4.675756
    40  H    7.717166   7.615295   8.674011   2.985732   3.547345
    41  C    5.355244   5.298732   6.239927   2.754977   3.019073
    42  H    5.142363   5.412667   5.937358   3.679475   2.861199
    43  H    5.716651   5.621215   6.472628   3.426018   3.774054
    44  C    4.203005   3.986440   5.144941   4.041646   4.462983
    45  O    2.940313   2.865791   3.886818   5.188392   5.258129
    46  N    4.799551   4.339818   5.747410   4.351113   5.224613
    47  H    4.472105   3.884899   5.396141   5.358876   6.189335
    48  H    5.798985   5.313983   6.736140   3.849806   5.068153
    49  Zn   2.063783   2.671968   2.776490   6.586719   6.113920
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.079783   0.000000
    38  C    3.045121   2.227193   0.000000
    39  H    3.499566   2.731452   1.905124   0.000000
    40  H    4.787558   2.787586   1.934697   3.122242   0.000000
    41  C    3.228083   4.172569   2.304430   3.664671   3.644942
    42  H    4.466578   5.094459   3.512238   5.221852   4.133234
    43  H    2.809818   4.981126   3.540491   4.426776   5.208029
    44  C    4.488852   5.185432   3.007296   3.911993   4.043656
    45  O    5.631156   6.386210   4.216171   5.192688   4.954982
    46  N    4.786489   5.151708   2.991052   3.245053   3.989094
    47  H    5.813900   6.049515   3.910118   3.972473   4.621762
    48  H    4.202689   4.470363   2.494281   2.291847   3.738958
    49  Zn   7.078135   7.888012   5.842208   7.074644   6.289505
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.814748   0.000000
    43  H    1.744914   2.885002   0.000000
    44  C    1.561515   2.618317   2.642694   0.000000
    45  O    2.529436   2.795220   3.376121   1.315512   0.000000
    46  N    2.520279   3.849858   3.470044   1.343162   2.265144
    47  H    3.480716   4.597890   4.381334   2.078051   2.480900
    48  H    2.677296   4.273416   3.494287   2.055449   3.202027
    49  Zn   3.961047   3.263304   4.607648   3.216950   1.990929
                   46         47         48         49
    46  N    0.000000
    47  H    1.047015   0.000000
    48  H    1.033004   1.805621   0.000000
    49  Zn   4.240411   4.300627   5.183839   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.224565   -4.308980    1.369041
      2          6           0        3.231095   -3.763942   -0.100494
      3          6           0        1.984281   -2.992379   -0.431285
      4          6           0        1.774347   -1.663266   -0.765252
      5          7           0        0.700927   -3.566437   -0.419722
      6          6           0       -0.228997   -2.613094   -0.712867
      7          7           0        0.391027   -1.432110   -0.929902
      8          6           0       -4.206667   -1.166231    3.185300
      9          6           0       -4.858274   -0.197395    2.167001
     10          6           0       -3.940047    0.198127    1.035289
     11          6           0       -2.608181   -0.087282    0.761527
     12          7           0       -4.352482    1.015386   -0.032573
     13          6           0       -3.314157    1.199249   -0.898887
     14          7           0       -2.223042    0.549353   -0.441941
     15          1           0        3.125886   -3.488954    2.107013
     16          1           0        4.165588   -4.830919    1.572014
     17          1           0        2.412358   -5.041107    1.541301
     18          1           0        4.093435   -3.089945   -0.245619
     19          1           0        3.356775   -4.600039   -0.817384
     20          1           0        2.511580   -0.884488   -0.911475
     21          1           0        0.495409   -4.541224   -0.213641
     22          1           0       -1.292561   -2.797868   -0.758003
     23          1           0       -3.906985   -2.109207    2.706091
     24          1           0       -3.329698   -0.712907    3.664956
     25          1           0       -4.922915   -1.412154    3.976515
     26          1           0       -5.197728    0.710114    2.690012
     27          1           0       -5.755458   -0.674742    1.744468
     28          1           0       -1.918991   -0.670496    1.352423
     29          1           0       -5.282078    1.408166   -0.142947
     30          1           0       -3.372092    1.794214   -1.798967
     31          8           0       -0.657234    0.896589   -3.282515
     32          1           0       -0.169862    1.660470   -3.647135
     33          1           0       -1.053368    0.353977   -3.989905
     34          6           0        4.163849    2.420289    3.024863
     35          1           0        3.144806    0.912327    3.672421
     36          1           0        5.720071    1.813118    2.004182
     37          1           0        4.404753    3.739876    4.014804
     38          6           0        3.175467    3.476886    2.176305
     39          1           0        4.224805    4.947417    1.571385
     40          1           0        1.744064    4.149000    3.290935
     41          6           0        2.733316    1.693582    0.785360
     42          1           0        1.499009    0.498060    1.368903
     43          1           0        4.020427    0.812954    0.002693
     44          6           0        1.949809    2.415274   -0.356395
     45          8           0        0.973489    1.841127   -1.025519
     46          7           0        2.209322    3.701019   -0.645525
     47          1           0        1.608819    4.220106   -1.328301
     48          1           0        3.032202    4.157241   -0.219113
     49         30           0       -0.381700    0.407993   -1.296425
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1956962      0.1503627      0.1209790
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1884.1677465955 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12274 LenP2D=   46859.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000276   -0.000950   -0.000867 Ang=  -0.15 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.18726483     A.U. after   12 cycles
            NFock= 12  Conv=0.61D-08     -V/T= 1.9616
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12274 LenP2D=   46859.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002190116    0.000515849    0.002506406
      3        6           0.000717819    0.000775331   -0.002323609
      4        6          -0.000394134    0.001383087   -0.000300827
      5        7          -0.000013612    0.000404052    0.002044741
      6        6           0.000097654   -0.001708435   -0.001137117
      7        7          -0.002204743    0.001125605   -0.000325094
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001513371    0.001207439    0.000040655
     10        6          -0.002819924   -0.000626172    0.000026545
     11        6           0.002344823   -0.001730652   -0.000230329
     12        7          -0.000751777    0.000965672    0.000021737
     13        6          -0.000176430   -0.002368720    0.001012631
     14        7           0.001997696    0.003114116    0.000842799
     15        1          -0.001915867    0.005617071   -0.004690979
     16        1          -0.000388016   -0.000380493   -0.000216897
     17        1          -0.001934927   -0.005388859   -0.001744273
     18        1           0.002329035    0.005103297    0.001561221
     19        1           0.001809783   -0.004404319    0.004275249
     20        1           0.002368919    0.003098422    0.001843569
     21        1          -0.000268871   -0.002519093   -0.000743150
     22        1          -0.001218024   -0.000955280   -0.000343495
     23        1           0.000532918   -0.001484295    0.000393919
     24        1          -0.000149466    0.000510159   -0.000237429
     25        1           0.000113228   -0.000326370   -0.000718112
     26        1          -0.000495108    0.000977869   -0.000263113
     27        1           0.000388095   -0.000888286    0.000378588
     28        1           0.000587149   -0.000148388   -0.001142700
     29        1          -0.000256424    0.000336136    0.000170454
     30        1          -0.000163474    0.000751153    0.001440091
     31        8          -0.001506359   -0.000133435    0.000324380
     32        1          -0.000193601   -0.000568936   -0.000307971
     33        1           0.000493794    0.000744111   -0.000579953
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.024443565   -0.064516428   -0.026958371
     36        1           0.064542369   -0.010623339    0.030524965
     37        1          -0.025264082    0.069952454   -0.019274394
     38        6          -0.039544262    0.026616246    0.035376542
     39        1           0.024482252    0.059977648    0.022683676
     40        1          -0.058988788    0.015279402   -0.035367996
     41        6           0.006799008    0.028697298   -0.021583182
     42        1          -0.042226639   -0.061517777   -0.025176522
     43        1           0.071609997   -0.028030456    0.028974638
     44        6           0.008684881    0.027825772   -0.004405970
     45        8          -0.005429271   -0.006194494    0.008169768
     46        7          -0.003584982   -0.014537140   -0.009401295
     47        1          -0.018453709    0.005460223    0.018282693
     48        1           0.014263221    0.006913919   -0.005413574
     49       30          -0.000361927   -0.002372320    0.004089084
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.071609997 RMS     0.017824163

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.082045361 RMS     0.014998472
 Search for a local minimum.
 Step number  66 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   66   64
 ITU=  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0
 ITU=  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1
 ITU=  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01925609 RMS(Int)=  0.00008711
 Iteration  2 RMS(Cart)=  0.00041620 RMS(Int)=  0.00002615
 New curvilinear step failed, DQL= 3.95D-07 SP=-1.80D-01.
 ITry= 1 IFail=1 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01733048 RMS(Int)=  0.00007049
 Iteration  2 RMS(Cart)=  0.00033679 RMS(Int)=  0.00002121
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00002121
 ITry= 2 IFail=0 DXMaxC= 9.12D-02 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00207   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25078   0.00209   0.00000   0.00000   0.00000   6.25078
    Z1        3.45363   0.00133   0.00000   0.00000   0.00000   3.45363
    X8        7.77055  -0.00035   0.00000   0.00000   0.00000   7.77055
    Y8        4.32163   0.00060   0.00000   0.00000   0.00000   4.32163
    Z8        4.84353   0.00240   0.00000   0.00000   0.00000   4.84353
   X34       -5.43839  -0.03027   0.00000   0.00000   0.00000  -5.43839
   Y34       -6.71215   0.05323   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.00163   0.00000   0.00000   0.00000   4.72044
    R1        2.96190  -0.00831   0.00000  -0.00504  -0.00454   2.95736
    R2        2.09307  -0.00748   0.00000  -0.00456  -0.00410   2.08896
    R3        2.06935   0.00022   0.00000   0.00014   0.00012   2.06947
    R4        2.09186  -0.00581   0.00000  -0.00354  -0.00319   2.08867
    R5        2.84043   0.00010   0.00000   0.00016   0.00014   2.84057
    R6        2.08638  -0.00567   0.00000  -0.00345  -0.00311   2.08328
    R7        2.09477  -0.00626   0.00000  -0.00382  -0.00344   2.09134
    R8        2.61995  -0.00268   0.00000  -0.00136  -0.00122   2.61872
    R9        2.65685  -0.00172   0.00000  -0.00115  -0.00103   2.65581
   R10        2.66854  -0.00231   0.00000  -0.00125  -0.00112   2.66742
   R11        2.04526  -0.00413   0.00000  -0.00252  -0.00227   2.04300
   R12        2.57694   0.00026   0.00000   0.00003   0.00003   2.57696
   R13        1.92243  -0.00261   0.00000  -0.00159  -0.00143   1.92101
   R14        2.55376  -0.00282   0.00000  -0.00171  -0.00153   2.55222
   R15        2.04173  -0.00148   0.00000  -0.00090  -0.00081   2.04092
   R16        3.83453   0.00077   0.00000   0.00066   0.00059   3.83512
   R17        2.92765  -0.00345   0.00000  -0.00211  -0.00190   2.92576
   R18        2.07754  -0.00157   0.00000  -0.00096  -0.00086   2.07668
   R19        2.07410  -0.00036   0.00000  -0.00022  -0.00019   2.07390
   R20        2.06967  -0.00053   0.00000  -0.00032  -0.00029   2.06937
   R21        2.85364  -0.00267   0.00000  -0.00168  -0.00151   2.85214
   R22        2.08071  -0.00110   0.00000  -0.00067  -0.00061   2.08010
   R23        2.07985  -0.00053   0.00000  -0.00032  -0.00029   2.07956
   R24        2.62548  -0.00356   0.00000  -0.00217  -0.00195   2.62353
   R25        2.65797  -0.00187   0.00000  -0.00116  -0.00105   2.65692
   R26        2.67379  -0.00296   0.00000  -0.00183  -0.00164   2.67215
   R27        2.03905  -0.00121   0.00000  -0.00074  -0.00067   2.03838
   R28        2.57892  -0.00175   0.00000  -0.00110  -0.00099   2.57793
   R29        1.91843  -0.00032   0.00000  -0.00019  -0.00017   1.91825
   R30        2.55057  -0.00146   0.00000  -0.00089  -0.00080   2.54977
   R31        2.04185  -0.00163   0.00000  -0.00099  -0.00089   2.04096
   R32        3.84533  -0.00029   0.00000  -0.00020  -0.00018   3.84515
   R33        1.84574   0.00068   0.00000   0.00041   0.00037   1.84611
   R34        1.84357   0.00100   0.00000   0.00061   0.00055   1.84412
   R35        3.89998   0.00046   0.00000   0.00028   0.00025   3.90024
   R36        3.65051  -0.07398   0.00000  -0.04509  -0.04057   3.60994
   R37        3.69936  -0.07215   0.00000  -0.04397  -0.03957   3.65979
   R38        3.15042  -0.07366   0.00000  -0.04489  -0.04041   3.11002
   R39        3.16964  -0.06067   0.00000  -0.03708  -0.03337   3.13627
   R40        3.60016  -0.06850   0.00000  -0.04175  -0.03757   3.56259
   R41        3.65605  -0.07031   0.00000  -0.04285  -0.03856   3.61748
   R42        4.35474  -0.03640   0.00000  -0.02201  -0.01981   4.33494
   R43        3.42938  -0.07862   0.00000  -0.04791  -0.04312   3.38626
   R44        3.29741  -0.08205   0.00000  -0.05000  -0.04500   3.25241
   R45        2.95084  -0.01485   0.00000  -0.00911  -0.00820   2.94263
   R46        2.48596  -0.01496   0.00000  -0.00901  -0.00811   2.47785
   R47        2.53821   0.00038   0.00000   0.00023   0.00021   2.53842
   R48        3.76231  -0.00325   0.00000  -0.00184  -0.00165   3.76066
   R49        1.97857  -0.02637   0.00000  -0.01607  -0.01446   1.96411
   R50        1.95209  -0.01540   0.00000  -0.00939  -0.00845   1.94365
    A1        1.94723  -0.00099   0.00000  -0.00060  -0.00054   1.94669
    A2        1.91341   0.00007   0.00000   0.00004   0.00004   1.91345
    A3        1.95946  -0.00089   0.00000  -0.00055  -0.00049   1.95897
    A4        1.88173   0.00069   0.00000   0.00042   0.00038   1.88210
    A5        1.89717   0.00027   0.00000   0.00017   0.00015   1.89732
    A6        1.86130   0.00101   0.00000   0.00061   0.00055   1.86186
    A7        1.96209   0.00132   0.00000   0.00099   0.00089   1.96298
    A8        1.91642  -0.00151   0.00000  -0.00087  -0.00078   1.91563
    A9        1.92254  -0.00084   0.00000  -0.00066  -0.00060   1.92194
   A10        1.88136   0.00054   0.00000   0.00027   0.00024   1.88160
   A11        1.91654   0.00030   0.00000   0.00012   0.00011   1.91665
   A12        1.86177   0.00016   0.00000   0.00012   0.00011   1.86188
   A13        2.30597  -0.00116   0.00000  -0.00040  -0.00035   2.30562
   A14        2.14811   0.00204   0.00000   0.00094   0.00084   2.14895
   A15        1.82885  -0.00089   0.00000  -0.00054  -0.00049   1.82836
   A16        1.91065   0.00171   0.00000   0.00097   0.00088   1.91152
   A17        2.23854  -0.00066   0.00000  -0.00037  -0.00033   2.23821
   A18        2.13380  -0.00104   0.00000  -0.00060  -0.00054   2.13326
   A19        1.91267  -0.00025   0.00000  -0.00012  -0.00011   1.91256
   A20        2.18623  -0.00028   0.00000  -0.00018  -0.00017   2.18607
   A21        2.18422   0.00054   0.00000   0.00031   0.00028   2.18450
   A22        1.90986   0.00018   0.00000   0.00024   0.00021   1.91007
   A23        2.16603   0.00038   0.00000   0.00016   0.00015   2.16618
   A24        2.20729  -0.00055   0.00000  -0.00040  -0.00036   2.20693
   A25        1.86259  -0.00074   0.00000  -0.00054  -0.00048   1.86210
   A26        2.14426   0.00125   0.00000   0.00143   0.00129   2.14556
   A27        2.27415  -0.00053   0.00000  -0.00089  -0.00081   2.27334
   A28        1.94393   0.00008   0.00000   0.00005   0.00005   1.94398
   A29        1.94445   0.00044   0.00000   0.00027   0.00024   1.94468
   A30        1.91793  -0.00085   0.00000  -0.00052  -0.00047   1.91746
   A31        1.90387  -0.00038   0.00000  -0.00023  -0.00021   1.90366
   A32        1.87608   0.00042   0.00000   0.00025   0.00023   1.87631
   A33        1.87503   0.00031   0.00000   0.00019   0.00017   1.87520
   A34        1.98301  -0.00152   0.00000  -0.00099  -0.00088   1.98213
   A35        1.91015   0.00029   0.00000   0.00017   0.00016   1.91031
   A36        1.90072   0.00067   0.00000   0.00045   0.00040   1.90112
   A37        1.90453   0.00050   0.00000   0.00032   0.00029   1.90482
   A38        1.89817   0.00063   0.00000   0.00040   0.00036   1.89853
   A39        1.86347  -0.00052   0.00000  -0.00032  -0.00029   1.86318
   A40        2.31417  -0.00011   0.00000  -0.00008  -0.00007   2.31410
   A41        2.14465  -0.00068   0.00000  -0.00043  -0.00039   2.14426
   A42        1.82437   0.00079   0.00000   0.00051   0.00046   1.82482
   A43        1.91358  -0.00005   0.00000  -0.00006  -0.00005   1.91353
   A44        2.23372   0.00039   0.00000   0.00025   0.00022   2.23394
   A45        2.13545  -0.00032   0.00000  -0.00018  -0.00016   2.13529
   A46        1.91466  -0.00070   0.00000  -0.00044  -0.00040   1.91427
   A47        2.18445   0.00014   0.00000   0.00009   0.00008   2.18453
   A48        2.18407   0.00056   0.00000   0.00035   0.00031   2.18439
   A49        1.91271  -0.00033   0.00000  -0.00019  -0.00017   1.91254
   A50        2.16783   0.00015   0.00000   0.00009   0.00008   2.16791
   A51        2.20248   0.00018   0.00000   0.00011   0.00009   2.20258
   A52        1.85935   0.00029   0.00000   0.00018   0.00016   1.85951
   A53        2.18001   0.00030   0.00000   0.00027   0.00025   2.18026
   A54        2.24313  -0.00057   0.00000  -0.00044  -0.00040   2.24273
   A55        1.94649   0.00005   0.00000   0.00003   0.00003   1.94652
   A56        2.06894   0.00006   0.00000   0.00004   0.00003   2.06897
   A57        2.23997  -0.00008   0.00000  -0.00005  -0.00004   2.23992
   A58        1.93052  -0.00446   0.00000  -0.00272  -0.00247   1.92805
   A59        2.08870  -0.01860   0.00000  -0.01133  -0.01038   2.07831
   A60        1.92887   0.00363   0.00000   0.00221   0.00196   1.93083
   A61        2.02665  -0.01875   0.00000  -0.01143  -0.01040   2.01625
   A62        1.98237  -0.00070   0.00000  -0.00043  -0.00041   1.98196
   A63        1.45750   0.05507   0.00000   0.03356   0.03009   1.48759
   A64        1.89896  -0.01933   0.00000  -0.01190  -0.01069   1.88827
   A65        1.94266  -0.01798   0.00000  -0.01108  -0.00994   1.93272
   A66        1.50168   0.05802   0.00000   0.03570   0.03223   1.53391
   A67        1.89895   0.01378   0.00000   0.00846   0.00749   1.90644
   A68        2.10756  -0.01461   0.00000  -0.00897  -0.00807   2.09948
   A69        2.06534  -0.01606   0.00000  -0.00986  -0.00887   2.05647
   A70        2.03333  -0.00615   0.00000  -0.00369  -0.00333   2.03000
   A71        2.11737  -0.01271   0.00000  -0.00759  -0.00683   2.11053
   A72        1.75174   0.03669   0.00000   0.02173   0.01957   1.77131
   A73        1.88963   0.00605   0.00000   0.00360   0.00320   1.89283
   A74        1.77043  -0.00930   0.00000  -0.00544  -0.00489   1.76554
   A75        1.84980  -0.01218   0.00000  -0.00716  -0.00641   1.84339
   A76        2.14431  -0.00288   0.00000  -0.00100  -0.00088   2.14343
   A77        2.09771  -0.00528   0.00000  -0.00359  -0.00324   2.09447
   A78        2.03945   0.00827   0.00000   0.00466   0.00418   2.04364
   A79        2.09919  -0.00152   0.00000  -0.00093  -0.00083   2.09835
   A80        2.08039   0.00498   0.00000   0.00303   0.00273   2.08312
   A81        2.10262  -0.00337   0.00000  -0.00205  -0.00185   2.10077
   A82        1.90895   0.00043   0.00000   0.00010   0.00008   1.90903
   A83        2.02569  -0.00091   0.00000  -0.00091  -0.00082   2.02487
   A84        1.94871   0.00082   0.00000   0.00122   0.00110   1.94981
   A85        1.84092   0.00059   0.00000   0.00063   0.00057   1.84149
   A86        2.10459  -0.00054   0.00000  -0.00065  -0.00057   2.10402
   A87        1.62223  -0.00071   0.00000  -0.00066  -0.00061   1.62162
   A88        2.88181  -0.00035   0.00000  -0.00012  -0.00007   2.88174
   A89        3.65920   0.00301   0.00000   0.00056   0.00047   3.65967
    D1       -1.02330   0.00049   0.00000   0.00026   0.00023  -1.02307
    D2        1.07100   0.00100   0.00000   0.00065   0.00058   1.07157
    D3        3.11636  -0.00020   0.00000  -0.00012  -0.00011   3.11625
    D4       -3.10650   0.00021   0.00000   0.00009   0.00008  -3.10642
    D5       -1.01220   0.00072   0.00000   0.00048   0.00043  -1.01177
    D6        1.03316  -0.00048   0.00000  -0.00029  -0.00026   1.03291
    D7        1.11129  -0.00053   0.00000  -0.00037  -0.00033   1.11096
    D8       -3.07760  -0.00002   0.00000   0.00002   0.00002  -3.07758
    D9       -1.03223  -0.00122   0.00000  -0.00074  -0.00067  -1.03290
   D10        2.02818  -0.00110   0.00000  -0.00046  -0.00041   2.02777
   D11       -1.08503  -0.00057   0.00000  -0.00020  -0.00018  -1.08521
   D12       -0.08631  -0.00040   0.00000  -0.00018  -0.00016  -0.08647
   D13        3.08366   0.00013   0.00000   0.00008   0.00008   3.08373
   D14       -2.10810  -0.00105   0.00000  -0.00054  -0.00048  -2.10858
   D15        1.06187  -0.00052   0.00000  -0.00028  -0.00025   1.06162
   D16       -3.09991   0.00021   0.00000  -0.00005  -0.00005  -3.09995
   D17        0.06292  -0.00051   0.00000  -0.00030  -0.00027   0.06264
   D18        0.01709  -0.00021   0.00000  -0.00026  -0.00023   0.01686
   D19       -3.10327  -0.00093   0.00000  -0.00051  -0.00046  -3.10373
   D20        3.10349   0.00018   0.00000   0.00023   0.00020   3.10369
   D21       -0.02660  -0.00027   0.00000  -0.00011  -0.00010  -0.02670
   D22       -0.01634   0.00060   0.00000   0.00043   0.00039  -0.01595
   D23        3.13676   0.00015   0.00000   0.00009   0.00008   3.13685
   D24       -0.01191  -0.00024   0.00000   0.00001   0.00001  -0.01190
   D25        3.06529  -0.00050   0.00000  -0.00006  -0.00005   3.06524
   D26        3.10997   0.00043   0.00000   0.00024   0.00022   3.11019
   D27       -0.09602   0.00017   0.00000   0.00018   0.00016  -0.09586
   D28        0.00952  -0.00077   0.00000  -0.00043  -0.00039   0.00913
   D29       -3.13142  -0.00029   0.00000  -0.00027  -0.00024  -3.13166
   D30        3.13962  -0.00032   0.00000  -0.00010  -0.00009   3.13953
   D31       -0.00132   0.00016   0.00000   0.00006   0.00005  -0.00126
   D32        0.00136   0.00061   0.00000   0.00026   0.00023   0.00160
   D33       -3.06929   0.00081   0.00000   0.00021   0.00019  -3.06911
   D34       -3.14090   0.00011   0.00000   0.00009   0.00008  -3.14082
   D35        0.07163   0.00031   0.00000   0.00004   0.00003   0.07166
   D36       -2.57556   0.00005   0.00000  -0.00007  -0.00007  -2.57563
   D37        1.62830  -0.00044   0.00000  -0.00035  -0.00031   1.62799
   D38       -0.20110   0.00044   0.00000   0.00022   0.00021  -0.20090
   D39        0.48514  -0.00026   0.00000  -0.00010  -0.00010   0.48504
   D40       -1.59419  -0.00075   0.00000  -0.00038  -0.00034  -1.59453
   D41        2.85959   0.00013   0.00000   0.00019   0.00018   2.85977
   D42       -1.06441  -0.00010   0.00000  -0.00007  -0.00006  -1.06447
   D43        3.08524   0.00010   0.00000   0.00007   0.00006   3.08530
   D44        1.05406   0.00018   0.00000   0.00011   0.00010   1.05416
   D45        1.06572  -0.00023   0.00000  -0.00015  -0.00013   1.06558
   D46       -1.06782  -0.00003   0.00000  -0.00001  -0.00001  -1.06783
   D47       -3.09900   0.00005   0.00000   0.00003   0.00003  -3.09897
   D48       -3.14143  -0.00012   0.00000  -0.00008  -0.00007  -3.14151
   D49        1.00822   0.00008   0.00000   0.00006   0.00005   1.00827
   D50       -1.02296   0.00016   0.00000   0.00010   0.00009  -1.02288
   D51       -0.06045   0.00018   0.00000   0.00014   0.00012  -0.06033
   D52        3.08451   0.00003   0.00000   0.00006   0.00005   3.08455
   D53        2.07619  -0.00013   0.00000  -0.00008  -0.00007   2.07612
   D54       -1.06204  -0.00028   0.00000  -0.00016  -0.00015  -1.06218
   D55       -2.18035  -0.00013   0.00000  -0.00007  -0.00006  -2.18041
   D56        0.96462  -0.00028   0.00000  -0.00015  -0.00013   0.96448
   D57       -3.13367  -0.00045   0.00000  -0.00025  -0.00023  -3.13390
   D58       -0.02352   0.00012   0.00000   0.00008   0.00007  -0.02345
   D59        0.00500  -0.00032   0.00000  -0.00018  -0.00017   0.00483
   D60        3.11515   0.00024   0.00000   0.00015   0.00013   3.11528
   D61       -3.14006  -0.00002   0.00000  -0.00004  -0.00003  -3.14008
   D62        0.00033   0.00006   0.00000   0.00003   0.00003   0.00035
   D63        0.00410  -0.00013   0.00000  -0.00010  -0.00009   0.00401
   D64       -3.13871  -0.00005   0.00000  -0.00003  -0.00003  -3.13873
   D65       -0.01229   0.00066   0.00000   0.00039   0.00036  -0.01194
   D66       -3.11675   0.00032   0.00000   0.00018   0.00017  -3.11658
   D67       -3.12455   0.00012   0.00000   0.00008   0.00007  -3.12448
   D68        0.05418  -0.00022   0.00000  -0.00014  -0.00012   0.05406
   D69       -0.01213   0.00056   0.00000   0.00036   0.00032  -0.01181
   D70       -3.13504  -0.00001   0.00000   0.00001   0.00001  -3.13503
   D71        3.13067   0.00048   0.00000   0.00029   0.00026   3.13093
   D72        0.00777  -0.00009   0.00000  -0.00006  -0.00005   0.00771
   D73        0.01477  -0.00074   0.00000  -0.00045  -0.00041   0.01437
   D74        3.11744  -0.00036   0.00000  -0.00021  -0.00019   3.11725
   D75        3.13722  -0.00015   0.00000  -0.00010  -0.00009   3.13713
   D76       -0.04330   0.00023   0.00000   0.00015   0.00013  -0.04317
   D77        0.57833   0.00046   0.00000   0.00064   0.00057   0.57890
   D78        2.76864  -0.00002   0.00000  -0.00002  -0.00002   2.76861
   D79       -1.71618  -0.00073   0.00000  -0.00069  -0.00063  -1.71681
   D80       -2.51775   0.00002   0.00000   0.00035   0.00032  -2.51743
   D81       -0.32745  -0.00046   0.00000  -0.00030  -0.00027  -0.32772
   D82        1.47092  -0.00117   0.00000  -0.00097  -0.00088   1.47004
   D83       -2.06845   0.00005   0.00000  -0.00024  -0.00022  -2.06867
   D84        2.09870  -0.00037   0.00000  -0.00027  -0.00024   2.09846
   D85       -0.04598   0.00032   0.00000   0.00051   0.00046  -0.04553
   D86        0.79912   0.00022   0.00000  -0.00014  -0.00013   0.79899
   D87       -1.31692  -0.00021   0.00000  -0.00017  -0.00014  -1.31706
   D88        2.82159   0.00048   0.00000   0.00061   0.00055   2.82214
   D89        3.13518  -0.00181   0.00000  -0.00114  -0.00094   3.13424
   D90        1.04283   0.00470   0.00000   0.00290   0.00263   1.04546
   D91       -1.03281   0.00089   0.00000   0.00054   0.00054  -1.03227
   D92       -0.96650  -0.00538   0.00000  -0.00331  -0.00299  -0.96949
   D93       -3.05885   0.00112   0.00000   0.00072   0.00059  -3.05826
   D94        1.14869  -0.00269   0.00000  -0.00164  -0.00151   1.14719
   D95        1.05297  -0.00230   0.00000  -0.00144  -0.00128   1.05169
   D96       -1.03938   0.00421   0.00000   0.00260   0.00229  -1.03709
   D97       -3.11502   0.00040   0.00000   0.00024   0.00020  -3.11483
   D98        1.40646  -0.00832   0.00000  -0.00500  -0.00449   1.40197
   D99       -0.95860   0.00633   0.00000   0.00378   0.00339  -0.95521
   D100      -2.98390   0.00008   0.00000   0.00004   0.00005  -2.98386
   D101      -2.96458   0.00223   0.00000   0.00148   0.00131  -2.96327
   D102       0.95354   0.01688   0.00000   0.01026   0.00920   0.96274
   D103      -1.07176   0.01063   0.00000   0.00652   0.00585  -1.06591
   D104      -0.55032  -0.01755   0.00000  -0.01066  -0.00956  -0.55989
   D105      -2.91538  -0.00290   0.00000  -0.00188  -0.00168  -2.91706
   D106       1.34250  -0.00915   0.00000  -0.00563  -0.00503   1.33747
   D107      -2.55798  -0.00257   0.00000  -0.00150  -0.00136  -2.55933
   D108       0.51870  -0.00013   0.00000  -0.00005  -0.00005   0.51866
   D109      -0.46378   0.00024   0.00000   0.00013   0.00011  -0.46367
   D110       2.61290   0.00268   0.00000   0.00159   0.00142   2.61432
   D111       1.50835  -0.00099   0.00000  -0.00053  -0.00047   1.50788
   D112      -1.69816   0.00144   0.00000   0.00093   0.00084  -1.69732
   D113      -0.51207   0.00040   0.00000  -0.00019  -0.00017  -0.51225
   D114       1.61585   0.00125   0.00000   0.00072   0.00066   1.61652
   D115      -2.63262   0.00151   0.00000   0.00058   0.00053  -2.63210
   D116       2.79033  -0.00058   0.00000  -0.00051  -0.00047   2.78987
   D117      -1.36492   0.00027   0.00000   0.00041   0.00037  -1.36456
   D118       0.66978   0.00053   0.00000   0.00026   0.00023   0.67001
   D119      -3.01194  -0.00337   0.00000  -0.00206  -0.00185  -3.01379
   D120       0.17730  -0.00530   0.00000  -0.00324  -0.00291   0.17439
   D121       0.06854  -0.00144   0.00000  -0.00087  -0.00079   0.06776
   D122      -3.02540  -0.00337   0.00000  -0.00205  -0.00184  -3.02725
         Item               Value     Threshold  Converged?
 Maximum Force            0.082045     0.000450     NO 
 RMS     Force            0.014771     0.000300     NO 
 Maximum Displacement     0.091207     0.001800     NO 
 RMS     Displacement     0.017084     0.001200     NO 
 Predicted change in Energy=-8.741706D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.086361    2.978968    0.297736
      3          6           0       -2.720870    2.658254   -0.242708
      4          6           0       -2.187762    1.504671   -0.795336
      5          7           0       -1.657728    3.577409   -0.238129
      6          6           0       -0.539486    2.985332   -0.746635
      7          7           0       -0.824933    1.712952   -1.098245
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.885296    1.693416    1.360241
     10          6           0        3.988763    1.193538    0.253762
     11          6           0        2.608757    1.106007    0.129939
     12          7           0        4.485470    0.678915   -0.956705
     13          6           0        3.446330    0.309750   -1.759764
     14          7           0        2.278927    0.544718   -1.125321
     15          1           0       -3.652361    2.467053    2.416895
     16          1           0       -5.081566    3.498423    2.179165
     17          1           0       -3.474383    4.216830    2.050824
     18          1           0       -4.734992    2.106638    0.114287
     19          1           0       -4.524069    3.824463   -0.266451
     20          1           0       -2.688680    0.569884   -1.005211
     21          1           0       -1.710590    4.533976    0.101814
     22          1           0        0.416571    3.478439   -0.842652
     23          1           0        3.505300    3.152232    2.261782
     24          1           0        3.460482    1.537298    3.030027
     25          1           0        4.818023    2.629545    3.326822
     26          1           0        5.525084    0.867614    1.707169
     27          1           0        5.556052    2.464252    0.951709
     28          1           0        1.858352    1.378895    0.855160
     29          1           0        5.468167    0.595672   -1.197118
     30          1           0        3.562287   -0.120697   -2.743497
     31          8           0        0.549610    0.119049   -3.859231
     32          1           0        0.256872   -0.701354   -4.301520
     33          1           0        0.690866    0.840837   -4.500626
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.273765   -1.924980    3.296304
     36          1           0       -4.637662   -3.314408    1.724997
     37          1           0       -2.639698   -4.971243    3.296245
     38          6           0       -1.753144   -4.128191    1.422169
     39          1           0       -2.410662   -5.735122    0.687610
     40          1           0       -0.087906   -4.471840    2.301598
     41          6           0       -1.968959   -2.156012    0.270588
     42          1           0       -1.066552   -0.752260    0.923390
     43          1           0       -3.509842   -1.610334   -0.268028
     44          6           0       -1.156852   -2.461428   -1.022470
     45          8           0       -0.469862   -1.546338   -1.662750
     46          7           0       -1.080482   -3.719798   -1.486204
     47          1           0       -0.449690   -3.947426   -2.280281
     48          1           0       -1.682092   -4.445893   -1.075431
     49         30           0        0.384854    0.245121   -1.805767
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.564967   0.000000
     3  C    2.550852   1.503165   0.000000
     4  C    3.693775   2.640650   1.385769   0.000000
     5  N    3.181326   2.558035   1.405395   2.210805   0.000000
     6  C    4.374850   3.697442   2.262600   2.216201   1.363671
     7  N    4.645762   3.766759   2.284757   1.411538   2.215750
     8  C    8.270362   8.533688   7.395839   7.181772   6.542318
     9  C    9.103864   9.125360   7.832887   7.396641   6.993953
    10  C    8.471315   8.270267   6.885568   6.272708   6.148793
    11  C    7.227032   6.954189   5.563565   4.901190   4.944309
    12  N    9.366108   8.963267   7.507257   6.726065   6.830556
    13  C    8.844975   8.252240   6.771357   5.839602   6.248550
    14  N    7.520813   6.961865   5.499455   4.580580   5.047928
    15  H    1.105431   2.222892   2.824486   3.659188   3.501514
    16  H    1.095119   2.190901   3.484859   4.603999   4.191923
    17  H    1.105274   2.231622   2.873540   4.136644   2.991388
    18  H    2.197926   1.102422   2.118588   2.770949   3.428836
    19  H    2.205756   1.106688   2.147588   3.334589   2.877107
    20  H    4.172169   3.074877   2.223452   1.081107   3.270548
    21  H    3.164083   2.846177   2.158169   3.195194   1.016552
    22  H    5.217059   4.671868   3.297904   3.268111   2.162859
    23  H    7.581436   7.843521   6.729166   6.668687   5.752147
    24  H    7.821099   8.154671   7.083533   6.821813   6.406166
    25  H    9.031290   9.411988   8.341300   8.206008   7.452696
    26  H    9.893576   9.941036   8.660495   8.133657   7.919594
    27  H    9.694710   9.678261   8.364909   7.996225   7.395502
    28  H    6.302209   6.181470   4.879687   4.371613   4.288539
    29  H   10.360026   9.960105   8.498556   7.720166   7.783880
    30  H    9.527870   8.795387   7.311263   6.284920   6.870328
    31  O    7.985961   6.852134   5.497530   4.335967   5.472200
    32  H    8.502494   7.318579   6.052096   4.810001   6.203600
    33  H    8.289908   7.100548   5.750896   4.738813   5.583332
    34  C    6.993358   6.996701   6.789850   6.073801   7.733185
    35  H    5.721621   6.027074   5.807800   5.339608   6.568714
    36  H    6.647935   6.476696   6.574089   5.964697   7.760864
    37  H    8.527734   8.619150   8.410708   7.673510   9.302447
    38  C    7.796738   7.564387   7.054370   6.069214   7.883017
    39  H    9.262865   8.882304   8.450473   7.393471   9.388671
    40  H    8.748782   8.690088   8.015250   7.051176   8.585159
    41  C    6.054614   5.554471   4.899592   3.818988   5.764354
    42  H    5.125882   4.840738   3.965874   3.050388   4.521575
    43  H    5.374412   4.659845   4.340963   3.424792   5.508529
    44  C    7.060230   6.318454   5.409743   4.104181   6.110123
    45  O    6.974876   6.115633   4.976158   3.607249   5.449161
    46  N    8.322132   7.555873   6.701993   5.385021   7.425640
    47  H    9.086355   8.236897   7.276329   5.911964   7.890049
    48  H    8.614590   7.924307   7.227820   5.978575   8.066910
    49  Zn   6.508178   5.647159   4.232244   3.037399   4.211149
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350579   0.000000
     8  C    5.751376   6.173171   0.000000
     9  C    5.961227   6.217013   1.548243   0.000000
    10  C    4.971555   5.026866   2.558048   1.509286   0.000000
    11  C    3.769838   3.696897   3.094261   2.653549   1.388312
    12  N    5.532980   5.411991   3.887678   2.560725   1.405982
    13  C    4.906312   4.544257   4.799925   3.703995   2.264862
    14  N    3.747460   3.316542   4.472103   3.780302   2.290497
    15  H    4.468392   4.573754   7.767823   8.637513   8.042870
    16  H    5.427160   5.661118   9.280990  10.162039   9.554608
    17  H    4.237450   4.817222   7.844755   8.759496   8.250350
    18  H    4.372135   4.112638   9.181412   9.709434   8.772520
    19  H    4.100197   4.339812   9.216940   9.783846   8.925284
    20  H    3.243499   2.188335   7.869568   8.013913   6.823649
    21  H    2.118879   3.191036   6.708926   7.290963   6.607892
    22  H    1.080008   2.173385   5.164781   5.292310   4.379892
    23  H    5.043681   5.666765   1.098932   2.201206   2.846465
    24  H    5.688560   5.953005   1.097462   2.200604   2.846910
    25  H    6.739625   7.229407   1.095066   2.179061   3.491918
    26  H    6.876401   6.993402   2.178027   1.100744   2.139837
    27  H    6.349132   6.744163   2.171008   1.100454   2.135004
    28  H    3.300911   3.335777   2.969917   3.084870   2.221415
    29  H    6.481150   6.392276   4.340345   2.843390   2.156649
    30  H    5.519005   5.031582   5.853080   4.677822   3.300402
    31  O    4.369207   3.471734   7.657437   6.965608   5.467999
    32  H    5.182958   4.154533   8.421074   7.694983   6.186131
    33  H    4.495006   3.825497   7.980680   7.257403   5.796958
    34  C    7.663616   6.698210   9.107931   9.437940   8.643287
    35  H    6.592742   5.886062   7.684761   8.251866   7.628988
    36  H    7.911431   6.912449  10.422747  10.765598   9.843847
    37  H    9.168581   8.202645   9.940003  10.236764   9.549750
    38  C    7.535177   6.429075   8.766701   8.829713   7.915520
    39  H    9.033531   7.821613  10.507875  10.433917   9.441779
    40  H    8.068771   7.096040   7.961672   7.976796   7.273882
    41  C    5.432455   4.260444   7.872300   7.936389   6.834780
    42  H    4.127514   3.197289   6.224348   6.449548   5.458089
    43  H    5.492925   4.352266   9.016436   9.167571   8.022657
    44  C    5.488572   4.188240   7.947557   7.710227   6.439324
    45  O    4.623868   3.326817   7.317437   6.950698   5.573084
    46  N    6.767453   5.452577   8.912861   8.543749   7.270873
    47  H    7.100935   5.794644   9.117789   8.575230   7.249189
    48  H    7.525740   6.218248   9.599003   9.314194   8.107313
    49  Zn   3.079761   2.029458   6.094862   5.689916   4.257853
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.210262   0.000000
    13  C    2.215069   1.364184   0.000000
    14  N    1.414041   2.217041   1.349280   0.000000
    15  H    6.803250   8.989044   8.514097   7.170973   0.000000
    16  H    8.310478  10.455214   9.920071   8.591907   1.778445
    17  H    7.097296   9.215277   8.813746   7.528139   1.796497
    18  H    7.411623   9.391610   8.583409   7.291865   2.569823
    19  H    7.643581   9.567796   8.838012   7.600996   3.130939
    20  H    5.444155   7.175142   6.186709   4.969123   4.029732
    21  H    5.514392   7.373814   6.921227   5.773759   3.660907
    22  H    3.373432   4.940272   4.478965   3.486401   5.310721
    23  H    3.087973   4.175726   4.925039   4.446975   7.192054
    24  H    3.053188   4.204932   4.944610   4.432630   7.199507
    25  H    4.173978   4.718491   5.756418   5.533091   8.520668
    26  H    3.324072   2.865768   4.080692   4.320277   9.342774
    27  H    3.347639   2.824114   4.055230   4.328766   9.324250
    28  H    1.078666   3.267197   3.240767   2.189758   5.830186
    29  H    3.193391   1.015096   2.118052   3.190454   9.987351
    30  H    3.266597   2.164318   1.080028   2.169857   9.239980
    31  O    4.596482   4.922306   3.582613   3.262820   7.909453
    32  H    5.332518   5.565426   4.201845   3.966061   8.393927
    33  H    5.019039   5.194672   3.922622   3.741966   8.328283
    34  C    7.576730   9.168064   8.546119   7.516855   6.069134
    35  H    6.561384   8.399738   7.954704   6.810079   4.686560
    36  H    8.636832  10.313569   9.519927   8.417623   5.905492
    37  H    8.631613  10.038919   9.512721   8.612140   7.558241
    38  C    6.934902   8.227248   7.540195   6.677079   6.934965
    39  H    8.503329   9.560349   8.765528   8.044586   8.473956
    40  H    6.565095   7.619880   7.200631   6.520087   7.801722
    41  C    5.622814   7.155607   6.287104   5.223701   5.367794
    42  H    4.194117   6.033901   5.356611   4.131779   4.391007
    43  H    6.706275   8.345055   7.368875   6.236108   4.884077
    44  C    5.313610   6.457699   5.423312   4.566407   6.507435
    45  O    4.441459   5.477733   4.334863   3.495309   6.548215
    46  N    6.285762   7.113991   6.066640   5.440769   7.754087
    47  H    6.379690   6.892799   5.794261   5.381323   8.571237
    48  H    7.119543   8.019761   7.027458   6.371684   7.991691
    49  Zn   3.071453   4.210004   3.062503   2.034767   6.250357
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765111   0.000000
    18  H    2.514140   3.129252   0.000000
    19  H    2.529455   2.574015   1.772110   0.000000
    20  H    4.943936   4.822540   2.793257   3.808767   0.000000
    21  H    4.092827   2.647675   3.878032   2.924840   4.230390
    22  H    6.273858   4.904788   5.416288   4.986147   4.257781
    23  H    8.594239   7.063558   8.579476   8.444798   7.463722
    24  H    8.805485   7.498738   8.717309   8.935935   7.418303
    25  H   10.003696   8.538832  10.092270  10.080383   8.908384
    26  H   10.938235   9.608630  10.456655  10.659438   8.655147
    27  H   10.758024   9.264358  10.331251  10.244165   8.682958
    28  H    7.376168   6.158048   6.674631   6.926335   4.979054
    29  H   11.450857  10.179937  10.397464  10.542106   8.159144
    30  H   10.585218   9.555855   9.053883   9.332159   6.524808
    31  O    8.921466   8.240939   6.904084   7.237429   4.339954
    32  H    9.388096   8.857938   7.232074   7.721541   4.599780
    33  H    9.219726   8.465703   7.234613   7.350225   4.869566
    34  C    7.393590   7.804432   6.414824   8.047536   5.412685
    35  H    6.208466   6.380794   5.695333   7.128337   4.989943
    36  H    6.842367   7.627511   5.656112   7.412304   5.132279
    37  H    8.885148   9.309590   8.038129   9.675129   7.014914
    38  C    8.355638   8.543842   7.033851   8.589189   5.370224
    39  H    9.727118  10.101050   8.199050   9.836788   6.534220
    40  H    9.406207   9.328670   8.346024   9.752080   6.566428
    41  C    6.730797   6.785916   5.083853   6.525572   3.094539
    42  H    5.980436   5.635655   4.720741   5.858032   2.845850
    43  H    5.878646   6.271696   3.932307   5.528624   2.443582
    44  C    7.821360   7.708126   5.912912   7.170923   3.396416
    45  O    7.840775   7.485445   5.890113   6.872536   3.135906
    46  N    9.030301   9.012846   7.061471   8.382241   4.606411
    47  H    9.837765   9.724315   7.794195   9.003240   5.200477
    48  H    9.233687   9.382352   7.326069   8.782373   5.116264
    49  Zn   7.506358   6.748443   5.776217   6.267273   3.192643
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555580   0.000000
    23  H    5.812072   4.391374   0.000000
    24  H    6.655411   5.294437   1.788916   0.000000
    25  H    7.526641   6.121921   1.769394   1.767487   0.000000
    26  H    8.268879   6.278129   3.099452   2.541853   2.495519
    27  H    7.603299   5.537379   2.528871   3.093552   2.492623
    28  H    4.822802   3.060944   2.799240   2.705912   4.053751
    29  H    8.290478   5.827058   4.727878   4.773491   5.002536
    30  H    7.587161   5.144173   5.980646   6.007736   6.781554
    31  O    6.347438   4.516962   7.443326   7.612258   8.727044
    32  H    7.118213   5.427701   8.275224   8.308204   9.491607
    33  H    6.370928   4.518070   7.680738   8.053978   9.027838
    34  C    8.513852   8.452152   9.259929   8.146039   9.905773
    35  H    7.227727   7.318865   7.761823   6.703719   8.428409
    36  H    8.532269   8.847647  10.412176   9.530062  11.283014
    37  H   10.070593   9.892845  10.238260   8.924358  10.648499
    38  C    8.762322   8.227873   9.020018   7.865422   9.616389
    39  H   10.309590   9.758312  10.791741   9.635628  11.366045
    40  H    9.411529   8.564329   8.428475   7.016509   8.691887
    41  C    6.697103   6.219091   7.880979   7.122771   8.849026
    42  H    5.388327   4.818440   6.159398   5.493089   7.200092
    43  H    6.413006   6.453101   8.848400   8.328875  10.012635
    44  C    7.106780   6.147358   8.002196   7.330232   8.974045
    45  O    6.451614   5.167853   7.299344   6.854091   8.384245
    46  N    8.428739   7.380376   9.072022   8.285756   9.913211
    47  H    8.899350   7.613189   9.310071   8.577354  10.121510
    48  H    9.056753   8.200829   9.786599   8.893786  10.568498
    49  Zn   5.140432   3.373862   5.893507   5.874871   7.189015
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.766616   0.000000
    28  H    3.798980   3.854906   0.000000
    29  H    2.917546   2.848995   4.225641   0.000000
    30  H    4.963643   4.930680   4.254703   2.556726   0.000000
    31  O    7.503366   7.328682   5.052277   5.613040   3.221578
    32  H    8.143713   8.105479   5.786495   6.202998   3.700049
    33  H    7.868106   7.485550   5.507901   5.813422   3.501016
    34  C    9.527187  10.474552   7.031607  10.025588   8.984525
    35  H    8.434808   9.277312   5.826591   9.299572   8.590350
    36  H   10.989588  11.743198   8.061136  11.222980   9.869468
    37  H   10.162731  11.311665   8.155711  10.812878   9.923250
    38  C    8.832435   9.854237   6.610023   9.017920   7.852807
    39  H   10.373606  11.435384   8.298301  10.281396   8.886528
    40  H    7.769735   9.043552   6.333341   8.294012   7.596665
    41  C    8.207726   8.856442   5.242672   8.064538   6.619811
    42  H    6.832860   7.362448   3.619605   7.001145   5.938946
    43  H    9.574524  10.014012   6.246163   9.291626   7.639500
    44  C    7.948693   8.557031   5.231160   7.298441   5.541771
    45  O    7.288546   7.696224   4.507487   6.329708   4.411200
    46  N    8.653063   9.393055   6.333673   7.848036   6.007464
    47  H    8.647675   9.360786   6.597556   7.538833   5.563666
    48  H    9.376546  10.210295   7.084496   8.749765   6.999519
    49  Zn   6.257011   6.266538   3.246101   5.131608   3.333052
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976922   0.000000
    33  H    0.975869   1.614419   0.000000
    34  C    8.101689   8.011562   9.000680   0.000000
    35  H    7.959345   8.101130   8.788111   1.910298   0.000000
    36  H    8.359427   8.191668   9.187909   1.936677   3.160305
    37  H    9.342569   9.184123  10.279306   1.645750   3.068164
    38  C    7.157856   6.967352   8.108263   1.659642   2.938973
    39  H    7.981747   7.572713   8.931994   2.874370   4.619655
    40  H    7.709636   7.611609   8.666099   2.944272   3.500559
    41  C    5.345512   5.289095   6.230591   2.781333   3.049793
    42  H    5.122950   5.390151   5.920002   3.687574   2.909185
    43  H    5.689169   5.593159   6.447408   3.437987   3.785677
    44  C    4.197391   3.981036   5.139707   4.067485   4.493003
    45  O    2.938939   2.864480   3.885799   5.208866   5.290525
    46  N    4.798459   4.338839   5.746635   4.374046   5.245729
    47  H    4.475254   3.888653   5.399840   5.374383   6.206113
    48  H    5.793852   5.309312   6.731449   3.872743   5.081058
    49  Zn   2.063917   2.672261   2.776830   6.601883   6.148879
                   36         37         38         39         40
    36  H    0.000000
    37  H    3.034104   0.000000
    38  C    3.012373   2.238052   0.000000
    39  H    3.448994   2.727810   1.885242   0.000000
    40  H    4.729947   2.783948   1.914290   3.097746   0.000000
    41  C    3.252562   4.186886   2.293949   3.630294   3.609213
    42  H    4.467662   5.089701   3.480963   5.166347   4.085644
    43  H    2.854470   4.975631   3.504619   4.374394   5.147896
    44  C    4.515771   5.210499   3.018265   3.900447   4.029122
    45  O    5.654508   6.405451   4.222500   5.180426   4.941711
    46  N    4.809333   5.183540   3.012954   3.249058   3.987257
    47  H    5.829415   6.077991   3.929352   3.981161   4.625960
    48  H    4.225879   4.506058   2.518729   2.302443   3.734492
    49  Zn   7.096634   7.898665   5.840930   7.056568   6.272453
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.791929   0.000000
    43  H    1.721102   2.850514   0.000000
    44  C    1.557175   2.591482   2.613446   0.000000
    45  O    2.521268   2.770328   3.345269   1.311222   0.000000
    46  N    2.514187   3.822646   3.440287   1.343272   2.264499
    47  H    3.467603   4.566521   4.344616   2.071318   2.479309
    48  H    2.671631   4.244655   3.468856   2.053481   3.197165
    49  Zn   3.951851   3.248022   4.579957   3.211825   1.990055
                   46         47         48         49
    46  N    0.000000
    47  H    1.039361   0.000000
    48  H    1.028534   1.794142   0.000000
    49  Zn   4.239094   4.301055   5.177959   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.237730   -4.299923    1.360296
      2          6           0        3.238068   -3.756182   -0.107174
      3          6           0        1.988673   -2.987535   -0.435349
      4          6           0        1.775522   -1.659559   -0.769117
      5          7           0        0.706659   -3.563174   -0.420634
      6          6           0       -0.225144   -2.611224   -0.712411
      7          7           0        0.392205   -1.430050   -0.930976
      8          6           0       -4.195592   -1.170679    3.191267
      9          6           0       -4.852317   -0.205031    2.174757
     10          6           0       -3.937670    0.191766    1.041655
     11          6           0       -2.606576   -0.090314    0.765923
     12          7           0       -4.354509    1.006828   -0.025447
     13          6           0       -3.318631    1.192651   -0.893447
     14          7           0       -2.225573    0.545754   -0.438139
     15          1           0        3.139408   -3.481130    2.096428
     16          1           0        4.180775   -4.819449    1.560402
     17          1           0        2.428764   -5.032562    1.534782
     18          1           0        4.097428   -3.081532   -0.254425
     19          1           0        3.363605   -4.591219   -0.822514
     20          1           0        2.510354   -0.880453   -0.916794
     21          1           0        0.503305   -4.537474   -0.213840
     22          1           0       -1.288145   -2.797235   -0.755381
     23          1           0       -3.894356   -2.112628    2.712060
     24          1           0       -3.318796   -0.714698    3.668481
     25          1           0       -4.909316   -1.418004    3.984109
     26          1           0       -5.193112    0.701557    2.697820
     27          1           0       -5.749117   -0.684891    1.754658
     28          1           0       -1.914943   -0.671178    1.355635
     29          1           0       -5.285316    1.396962   -0.134138
     30          1           0       -3.379633    1.786487   -1.793502
     31          8           0       -0.665748    0.894428   -3.282672
     32          1           0       -0.180903    1.659417   -3.648859
     33          1           0       -1.061717    0.349935   -3.989111
     34          6           0        4.170717    2.425787    3.034045
     35          1           0        3.180618    0.927607    3.685508
     36          1           0        5.717985    1.831278    2.032427
     37          1           0        4.421636    3.712479    4.029011
     38          6           0        3.183940    3.453158    2.182463
     39          1           0        4.224041    4.907542    1.584890
     40          1           0        1.766154    4.105289    3.291118
     41          6           0        2.722269    1.703958    0.772017
     42          1           0        1.501947    0.523092    1.344187
     43          1           0        3.988903    0.841787   -0.011877
     44          6           0        1.937156    2.421509   -0.365311
     45          8           0        0.964588    1.845661   -1.030002
     46          7           0        2.196874    3.707692   -0.652816
     47          1           0        1.600608    4.223103   -1.330378
     48          1           0        3.014850    4.164061   -0.227935
     49         30           0       -0.385807    0.408384   -1.296433
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1958325      0.1502594      0.1210995
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1885.0884728193 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12274 LenP2D=   46868.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000400   -0.000893   -0.000789 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.21840784     A.U. after   12 cycles
            NFock= 12  Conv=0.50D-08     -V/T= 1.9616
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12274 LenP2D=   46868.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001442063    0.000344561    0.002240877
      3        6           0.000381026    0.000898876   -0.002117075
      4        6          -0.000396808    0.001135006   -0.000359826
      5        7           0.000209847    0.000190779    0.001857533
      6        6           0.000242598   -0.001066823   -0.000919941
      7        7          -0.002071249    0.000588323   -0.000498059
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001360781    0.001202872   -0.000020513
     10        6          -0.002037603   -0.000509898    0.000241790
     11        6           0.001687524   -0.001583426    0.000023661
     12        7          -0.000435209    0.000908830   -0.000070795
     13        6          -0.000129013   -0.002449484    0.000690285
     14        7           0.001334260    0.002840334    0.000459797
     15        1          -0.001476182    0.004657797   -0.003843046
     16        1          -0.000316669   -0.000363913   -0.000189875
     17        1          -0.001449392   -0.004503796   -0.001443493
     18        1           0.001778311    0.004251965    0.001283868
     19        1           0.001415753   -0.003611886    0.003586992
     20        1           0.001926050    0.002403449    0.001674206
     21        1          -0.000248306   -0.001872784   -0.000548128
     22        1          -0.000965448   -0.000758582   -0.000344497
     23        1           0.000384207   -0.001228975    0.000335671
     24        1          -0.000166177    0.000458049   -0.000181334
     25        1           0.000101070   -0.000263987   -0.000585836
     26        1          -0.000379251    0.000813565   -0.000199370
     27        1           0.000432747   -0.000804934    0.000333927
     28        1           0.000444802   -0.000066699   -0.000950684
     29        1          -0.000183569    0.000319007    0.000151111
     30        1          -0.000136266    0.000609820    0.001134472
     31        8          -0.001540232   -0.000073481    0.000136738
     32        1          -0.000112616   -0.000405724   -0.000264660
     33        1           0.000455218    0.000527305   -0.000413772
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.024563640   -0.065800635   -0.028314482
     36        1           0.066309621   -0.010436505    0.030801809
     37        1          -0.024590266    0.071770161   -0.021705675
     38        6          -0.036578851    0.024287909    0.032669552
     39        1           0.025604276    0.061016151    0.022955464
     40        1          -0.060058859    0.015070058   -0.036550043
     41        6           0.004929038    0.029508916   -0.018678803
     42        1          -0.043585250   -0.062754746   -0.025085411
     43        1           0.072474612   -0.028431534    0.030434464
     44        6           0.007298890    0.023556724   -0.002145644
     45        8          -0.003841951   -0.004227607    0.006365468
     46        7          -0.004379349   -0.010980897   -0.007086652
     47        1          -0.014951053    0.004129410    0.013957862
     48        1           0.012039873    0.004800309   -0.003714597
     49       30          -0.000166564   -0.002060584    0.003854443
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.072474612 RMS     0.017861027

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.083424371 RMS     0.014864188
 Search for a local minimum.
 Step number  67 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   67   64
 ITU=  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1
 ITU=  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU= -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01640888 RMS(Int)=  0.00007367
 Iteration  2 RMS(Cart)=  0.00035961 RMS(Int)=  0.00002153
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00002153
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00133   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25078   0.00177   0.00000   0.00000   0.00000   6.25078
    Z1        3.45363   0.00128   0.00000   0.00000   0.00000   3.45363
    X8        7.77055  -0.00036   0.00000   0.00000   0.00000   7.77055
    Y8        4.32163   0.00058   0.00000   0.00000   0.00000   4.32163
    Z8        4.84353   0.00202   0.00000   0.00000   0.00000   4.84353
   X34       -5.43839  -0.02642   0.00000   0.00000   0.00000  -5.43839
   Y34       -6.71215   0.04968   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.00435   0.00000   0.00000   0.00000   4.72044
    R1        2.95736  -0.00706   0.00000  -0.00421  -0.00421   2.95315
    R2        2.08896  -0.00614   0.00000  -0.00368  -0.00368   2.08528
    R3        2.06947   0.00017   0.00000   0.00010   0.00010   2.06958
    R4        2.08867  -0.00477   0.00000  -0.00286  -0.00286   2.08581
    R5        2.84057   0.00006   0.00000   0.00012   0.00012   2.84069
    R6        2.08328  -0.00462   0.00000  -0.00277  -0.00277   2.08050
    R7        2.09134  -0.00515   0.00000  -0.00309  -0.00309   2.08825
    R8        2.61872  -0.00207   0.00000  -0.00100  -0.00100   2.61773
    R9        2.65581  -0.00120   0.00000  -0.00081  -0.00081   2.65501
   R10        2.66742  -0.00184   0.00000  -0.00096  -0.00096   2.66646
   R11        2.04300  -0.00330   0.00000  -0.00198  -0.00198   2.04102
   R12        2.57696   0.00027   0.00000   0.00005   0.00005   2.57702
   R13        1.92101  -0.00193   0.00000  -0.00116  -0.00116   1.91985
   R14        2.55222  -0.00194   0.00000  -0.00115  -0.00115   2.55108
   R15        2.04092  -0.00117   0.00000  -0.00070  -0.00070   2.04022
   R16        3.83512   0.00071   0.00000   0.00060   0.00060   3.83572
   R17        2.92576  -0.00286   0.00000  -0.00172  -0.00172   2.92404
   R18        2.07668  -0.00127   0.00000  -0.00076  -0.00076   2.07592
   R19        2.07390  -0.00029   0.00000  -0.00017  -0.00017   2.07373
   R20        2.06937  -0.00043   0.00000  -0.00026  -0.00026   2.06912
   R21        2.85214  -0.00218   0.00000  -0.00135  -0.00134   2.85079
   R22        2.08010  -0.00089   0.00000  -0.00054  -0.00054   2.07957
   R23        2.07956  -0.00042   0.00000  -0.00025  -0.00025   2.07930
   R24        2.62353  -0.00262   0.00000  -0.00156  -0.00155   2.62198
   R25        2.65692  -0.00133   0.00000  -0.00082  -0.00082   2.65610
   R26        2.67215  -0.00228   0.00000  -0.00138  -0.00138   2.67077
   R27        2.03838  -0.00097   0.00000  -0.00058  -0.00058   2.03780
   R28        2.57793  -0.00116   0.00000  -0.00073  -0.00073   2.57720
   R29        1.91825  -0.00024   0.00000  -0.00014  -0.00014   1.91811
   R30        2.54977  -0.00095   0.00000  -0.00057  -0.00057   2.54920
   R31        2.04096  -0.00129   0.00000  -0.00077  -0.00077   2.04018
   R32        3.84515  -0.00036   0.00000  -0.00023  -0.00023   3.84492
   R33        1.84611   0.00049   0.00000   0.00030   0.00030   1.84641
   R34        1.84412   0.00073   0.00000   0.00044   0.00044   1.84456
   R35        3.90024   0.00044   0.00000   0.00026   0.00026   3.90050
   R36        3.60994  -0.07564   0.00000  -0.04534  -0.04533   3.56461
   R37        3.65979  -0.07383   0.00000  -0.04425  -0.04425   3.61554
   R38        3.11002  -0.07598   0.00000  -0.04554  -0.04554   3.06447
   R39        3.13627  -0.05798   0.00000  -0.03484  -0.03484   3.10143
   R40        3.56259  -0.06988   0.00000  -0.04188  -0.04188   3.52071
   R41        3.61748  -0.07174   0.00000  -0.04300  -0.04300   3.57449
   R42        4.33494  -0.04021   0.00000  -0.02394  -0.02394   4.31100
   R43        3.38626  -0.08025   0.00000  -0.04810  -0.04810   3.33816
   R44        3.25241  -0.08342   0.00000  -0.05000  -0.05000   3.20241
   R45        2.94263  -0.01393   0.00000  -0.00840  -0.00840   2.93423
   R46        2.47785  -0.01150   0.00000  -0.00680  -0.00679   2.47106
   R47        2.53842   0.00042   0.00000   0.00025   0.00025   2.53867
   R48        3.76066  -0.00292   0.00000  -0.00162  -0.00161   3.75905
   R49        1.96411  -0.02064   0.00000  -0.01237  -0.01237   1.95174
   R50        1.94365  -0.01191   0.00000  -0.00714  -0.00714   1.93651
    A1        1.94669  -0.00084   0.00000  -0.00050  -0.00050   1.94618
    A2        1.91345   0.00007   0.00000   0.00004   0.00004   1.91349
    A3        1.95897  -0.00076   0.00000  -0.00045  -0.00045   1.95852
    A4        1.88210   0.00059   0.00000   0.00035   0.00035   1.88245
    A5        1.89732   0.00017   0.00000   0.00010   0.00010   1.89742
    A6        1.86186   0.00090   0.00000   0.00054   0.00054   1.86240
    A7        1.96298   0.00113   0.00000   0.00085   0.00085   1.96383
    A8        1.91563  -0.00135   0.00000  -0.00077  -0.00077   1.91487
    A9        1.92194  -0.00070   0.00000  -0.00056  -0.00056   1.92138
   A10        1.88160   0.00051   0.00000   0.00025   0.00025   1.88185
   A11        1.91665   0.00028   0.00000   0.00012   0.00012   1.91677
   A12        1.86188   0.00011   0.00000   0.00009   0.00009   1.86197
   A13        2.30562  -0.00118   0.00000  -0.00043  -0.00043   2.30519
   A14        2.14895   0.00184   0.00000   0.00083   0.00082   2.14977
   A15        1.82836  -0.00067   0.00000  -0.00040  -0.00040   1.82795
   A16        1.91152   0.00138   0.00000   0.00077   0.00077   1.91229
   A17        2.23821  -0.00055   0.00000  -0.00030  -0.00030   2.23791
   A18        2.13326  -0.00082   0.00000  -0.00046  -0.00046   2.13280
   A19        1.91256  -0.00023   0.00000  -0.00011  -0.00011   1.91245
   A20        2.18607  -0.00023   0.00000  -0.00015  -0.00015   2.18591
   A21        2.18450   0.00047   0.00000   0.00027   0.00027   2.18477
   A22        1.91007   0.00011   0.00000   0.00018   0.00018   1.91026
   A23        2.16618   0.00034   0.00000   0.00015   0.00015   2.16633
   A24        2.20693  -0.00045   0.00000  -0.00033  -0.00033   2.20660
   A25        1.86210  -0.00059   0.00000  -0.00043  -0.00043   1.86167
   A26        2.14556   0.00122   0.00000   0.00133   0.00134   2.14690
   A27        2.27334  -0.00065   0.00000  -0.00090  -0.00091   2.27243
   A28        1.94398   0.00010   0.00000   0.00006   0.00006   1.94404
   A29        1.94468   0.00041   0.00000   0.00025   0.00025   1.94493
   A30        1.91746  -0.00071   0.00000  -0.00043  -0.00043   1.91703
   A31        1.90366  -0.00038   0.00000  -0.00023  -0.00023   1.90343
   A32        1.87631   0.00034   0.00000   0.00020   0.00021   1.87652
   A33        1.87520   0.00024   0.00000   0.00015   0.00015   1.87535
   A34        1.98213  -0.00132   0.00000  -0.00084  -0.00083   1.98130
   A35        1.91031   0.00024   0.00000   0.00014   0.00014   1.91045
   A36        1.90112   0.00061   0.00000   0.00039   0.00039   1.90150
   A37        1.90482   0.00043   0.00000   0.00027   0.00027   1.90509
   A38        1.89853   0.00057   0.00000   0.00035   0.00035   1.89889
   A39        1.86318  -0.00048   0.00000  -0.00030  -0.00029   1.86289
   A40        2.31410  -0.00014   0.00000  -0.00008  -0.00007   2.31403
   A41        2.14426  -0.00050   0.00000  -0.00032  -0.00033   2.14393
   A42        1.82482   0.00064   0.00000   0.00041   0.00040   1.82523
   A43        1.91353  -0.00004   0.00000  -0.00005  -0.00005   1.91347
   A44        2.23394   0.00034   0.00000   0.00022   0.00022   2.23416
   A45        2.13529  -0.00028   0.00000  -0.00016  -0.00016   2.13513
   A46        1.91427  -0.00055   0.00000  -0.00034  -0.00034   1.91393
   A47        2.18453   0.00007   0.00000   0.00005   0.00005   2.18458
   A48        2.18439   0.00048   0.00000   0.00029   0.00029   2.18468
   A49        1.91254  -0.00031   0.00000  -0.00017  -0.00017   1.91237
   A50        2.16791   0.00016   0.00000   0.00009   0.00009   2.16800
   A51        2.20258   0.00017   0.00000   0.00009   0.00009   2.20267
   A52        1.85951   0.00028   0.00000   0.00017   0.00017   1.85968
   A53        2.18026   0.00023   0.00000   0.00024   0.00025   2.18051
   A54        2.24273  -0.00049   0.00000  -0.00040  -0.00041   2.24232
   A55        1.94652   0.00001   0.00000   0.00001   0.00001   1.94653
   A56        2.06897   0.00010   0.00000   0.00006   0.00006   2.06903
   A57        2.23992  -0.00007   0.00000  -0.00004  -0.00004   2.23988
   A58        1.92805  -0.00441   0.00000  -0.00265  -0.00267   1.92539
   A59        2.07831  -0.01842   0.00000  -0.01104  -0.01123   2.06708
   A60        1.93083   0.00346   0.00000   0.00207   0.00203   1.93286
   A61        2.01625  -0.01821   0.00000  -0.01092  -0.01103   2.00521
   A62        1.98196  -0.00085   0.00000  -0.00051  -0.00054   1.98142
   A63        1.48759   0.05220   0.00000   0.03128   0.03116   1.51875
   A64        1.88827  -0.01680   0.00000  -0.01018  -0.01015   1.87812
   A65        1.93272  -0.01578   0.00000  -0.00957  -0.00953   1.92319
   A66        1.53391   0.05302   0.00000   0.03209   0.03219   1.56610
   A67        1.90644   0.01223   0.00000   0.00739   0.00727   1.91372
   A68        2.09948  -0.01382   0.00000  -0.00835  -0.00835   2.09113
   A69        2.05647  -0.01498   0.00000  -0.00905  -0.00905   2.04741
   A70        2.03000  -0.00607   0.00000  -0.00358  -0.00360   2.02640
   A71        2.11053  -0.01247   0.00000  -0.00733  -0.00734   2.10319
   A72        1.77131   0.03309   0.00000   0.01925   0.01927   1.79058
   A73        1.89283   0.00559   0.00000   0.00327   0.00323   1.89607
   A74        1.76554  -0.00739   0.00000  -0.00422  -0.00421   1.76134
   A75        1.84339  -0.01003   0.00000  -0.00577  -0.00573   1.83766
   A76        2.14343  -0.00230   0.00000  -0.00067  -0.00065   2.14279
   A77        2.09447  -0.00540   0.00000  -0.00359  -0.00360   2.09086
   A78        2.04364   0.00781   0.00000   0.00433   0.00431   2.04795
   A79        2.09835  -0.00114   0.00000  -0.00068  -0.00068   2.09767
   A80        2.08312   0.00430   0.00000   0.00258   0.00258   2.08570
   A81        2.10077  -0.00308   0.00000  -0.00185  -0.00185   2.09892
   A82        1.90903   0.00041   0.00000   0.00010   0.00009   1.90911
   A83        2.02487  -0.00088   0.00000  -0.00085  -0.00085   2.02401
   A84        1.94981   0.00082   0.00000   0.00114   0.00115   1.95096
   A85        1.84149   0.00060   0.00000   0.00060   0.00060   1.84209
   A86        2.10402  -0.00058   0.00000  -0.00062  -0.00061   2.10341
   A87        1.62162  -0.00067   0.00000  -0.00062  -0.00063   1.62099
   A88        2.88174  -0.00031   0.00000  -0.00006  -0.00003   2.88171
   A89        3.65967   0.00267   0.00000   0.00043   0.00040   3.66007
    D1       -1.02307   0.00046   0.00000   0.00024   0.00023  -1.02284
    D2        1.07157   0.00091   0.00000   0.00058   0.00058   1.07215
    D3        3.11625  -0.00019   0.00000  -0.00011  -0.00011   3.11615
    D4       -3.10642   0.00021   0.00000   0.00009   0.00009  -3.10633
    D5       -1.01177   0.00066   0.00000   0.00043   0.00043  -1.01134
    D6        1.03291  -0.00044   0.00000  -0.00026  -0.00025   1.03265
    D7        1.11096  -0.00049   0.00000  -0.00033  -0.00033   1.11063
    D8       -3.07758  -0.00004   0.00000   0.00001   0.00001  -3.07757
    D9       -1.03290  -0.00113   0.00000  -0.00067  -0.00067  -1.03357
   D10        2.02777  -0.00109   0.00000  -0.00047  -0.00046   2.02730
   D11       -1.08521  -0.00057   0.00000  -0.00021  -0.00021  -1.08542
   D12       -0.08647  -0.00045   0.00000  -0.00020  -0.00020  -0.08667
   D13        3.08373   0.00008   0.00000   0.00005   0.00005   3.08379
   D14       -2.10858  -0.00101   0.00000  -0.00051  -0.00051  -2.10909
   D15        1.06162  -0.00048   0.00000  -0.00025  -0.00025   1.06137
   D16       -3.09995   0.00024   0.00000  -0.00002  -0.00002  -3.09997
   D17        0.06264  -0.00049   0.00000  -0.00029  -0.00029   0.06236
   D18        0.01686  -0.00018   0.00000  -0.00023  -0.00023   0.01664
   D19       -3.10373  -0.00091   0.00000  -0.00050  -0.00050  -3.10422
   D20        3.10369   0.00015   0.00000   0.00020   0.00020   3.10389
   D21       -0.02670  -0.00028   0.00000  -0.00012  -0.00012  -0.02681
   D22       -0.01595   0.00057   0.00000   0.00040   0.00040  -0.01555
   D23        3.13685   0.00014   0.00000   0.00009   0.00009   3.13693
   D24       -0.01190  -0.00026   0.00000  -0.00001  -0.00001  -0.01192
   D25        3.06524  -0.00053   0.00000  -0.00009  -0.00009   3.06515
   D26        3.11019   0.00042   0.00000   0.00023   0.00024   3.11042
   D27       -0.09586   0.00014   0.00000   0.00016   0.00016  -0.09570
   D28        0.00913  -0.00075   0.00000  -0.00042  -0.00042   0.00871
   D29       -3.13166  -0.00027   0.00000  -0.00025  -0.00025  -3.13191
   D30        3.13953  -0.00033   0.00000  -0.00011  -0.00011   3.13942
   D31       -0.00126   0.00016   0.00000   0.00006   0.00006  -0.00120
   D32        0.00160   0.00061   0.00000   0.00026   0.00026   0.00186
   D33       -3.06911   0.00081   0.00000   0.00023   0.00023  -3.06888
   D34       -3.14082   0.00011   0.00000   0.00009   0.00009  -3.14074
   D35        0.07166   0.00032   0.00000   0.00005   0.00005   0.07171
   D36       -2.57563   0.00007   0.00000  -0.00006  -0.00006  -2.57569
   D37        1.62799  -0.00042   0.00000  -0.00033  -0.00033   1.62766
   D38       -0.20090   0.00039   0.00000   0.00020   0.00021  -0.20069
   D39        0.48504  -0.00024   0.00000  -0.00010  -0.00011   0.48493
   D40       -1.59453  -0.00074   0.00000  -0.00037  -0.00037  -1.59490
   D41        2.85977   0.00007   0.00000   0.00016   0.00016   2.85993
   D42       -1.06447  -0.00010   0.00000  -0.00007  -0.00006  -1.06453
   D43        3.08530   0.00009   0.00000   0.00006   0.00006   3.08536
   D44        1.05416   0.00019   0.00000   0.00011   0.00012   1.05427
   D45        1.06558  -0.00022   0.00000  -0.00014  -0.00014   1.06544
   D46       -1.06783  -0.00004   0.00000  -0.00002  -0.00002  -1.06785
   D47       -3.09897   0.00006   0.00000   0.00004   0.00004  -3.09893
   D48       -3.14151  -0.00012   0.00000  -0.00008  -0.00008  -3.14159
   D49        1.00827   0.00006   0.00000   0.00004   0.00004   1.00831
   D50       -1.02288   0.00017   0.00000   0.00010   0.00010  -1.02278
   D51       -0.06033   0.00017   0.00000   0.00013   0.00012  -0.06021
   D52        3.08455   0.00003   0.00000   0.00005   0.00004   3.08460
   D53        2.07612  -0.00011   0.00000  -0.00007  -0.00007   2.07605
   D54       -1.06218  -0.00026   0.00000  -0.00015  -0.00015  -1.06233
   D55       -2.18041  -0.00014   0.00000  -0.00007  -0.00007  -2.18048
   D56        0.96448  -0.00028   0.00000  -0.00015  -0.00016   0.96433
   D57       -3.13390  -0.00044   0.00000  -0.00024  -0.00025  -3.13415
   D58       -0.02345   0.00012   0.00000   0.00008   0.00008  -0.02337
   D59        0.00483  -0.00031   0.00000  -0.00018  -0.00018   0.00465
   D60        3.11528   0.00024   0.00000   0.00014   0.00015   3.11543
   D61       -3.14008  -0.00002   0.00000  -0.00003  -0.00003  -3.14011
   D62        0.00035   0.00006   0.00000   0.00003   0.00003   0.00038
   D63        0.00401  -0.00013   0.00000  -0.00009  -0.00009   0.00393
   D64       -3.13873  -0.00005   0.00000  -0.00003  -0.00003  -3.13876
   D65       -0.01194   0.00064   0.00000   0.00038   0.00038  -0.01155
   D66       -3.11658   0.00031   0.00000   0.00018   0.00018  -3.11640
   D67       -3.12448   0.00011   0.00000   0.00007   0.00007  -3.12441
   D68        0.05406  -0.00022   0.00000  -0.00013  -0.00013   0.05393
   D69       -0.01181   0.00055   0.00000   0.00034   0.00034  -0.01148
   D70       -3.13503  -0.00001   0.00000   0.00001   0.00000  -3.13503
   D71        3.13093   0.00047   0.00000   0.00028   0.00028   3.13121
   D72        0.00771  -0.00009   0.00000  -0.00006  -0.00006   0.00766
   D73        0.01437  -0.00072   0.00000  -0.00043  -0.00043   0.01393
   D74        3.11725  -0.00035   0.00000  -0.00020  -0.00020   3.11704
   D75        3.13713  -0.00015   0.00000  -0.00009  -0.00009   3.13704
   D76       -0.04317   0.00022   0.00000   0.00014   0.00014  -0.04303
   D77        0.57890   0.00043   0.00000   0.00058   0.00057   0.57947
   D78        2.76861  -0.00003   0.00000  -0.00003  -0.00003   2.76858
   D79       -1.71681  -0.00070   0.00000  -0.00065  -0.00067  -1.71748
   D80       -2.51743   0.00000   0.00000   0.00031   0.00031  -2.51712
   D81       -0.32772  -0.00046   0.00000  -0.00030  -0.00030  -0.32802
   D82        1.47004  -0.00113   0.00000  -0.00092  -0.00093   1.46911
   D83       -2.06867   0.00002   0.00000  -0.00023  -0.00024  -2.06891
   D84        2.09846  -0.00039   0.00000  -0.00027  -0.00026   2.09820
   D85       -0.04553   0.00033   0.00000   0.00048   0.00048  -0.04505
   D86        0.79899   0.00021   0.00000  -0.00012  -0.00013   0.79886
   D87       -1.31706  -0.00021   0.00000  -0.00016  -0.00015  -1.31721
   D88        2.82214   0.00051   0.00000   0.00059   0.00058   2.82272
   D89        3.13424  -0.00086   0.00000  -0.00054  -0.00047   3.13377
   D90        1.04546   0.00401   0.00000   0.00244   0.00247   1.04793
   D91       -1.03227   0.00100   0.00000   0.00060   0.00065  -1.03162
   D92       -0.96949  -0.00464   0.00000  -0.00281  -0.00282  -0.97230
   D93       -3.05826   0.00023   0.00000   0.00017   0.00011  -3.05815
   D94        1.14719  -0.00278   0.00000  -0.00167  -0.00170   1.14548
   D95        1.05169  -0.00155   0.00000  -0.00096  -0.00095   1.05073
   D96       -1.03709   0.00332   0.00000   0.00202   0.00198  -1.03511
   D97       -3.11483   0.00031   0.00000   0.00018   0.00016  -3.11466
   D98        1.40197  -0.00840   0.00000  -0.00497  -0.00496   1.39701
   D99       -0.95521   0.00621   0.00000   0.00366   0.00364  -0.95156
   D100      -2.98386   0.00012   0.00000   0.00006   0.00008  -2.98378
   D101      -2.96327   0.00178   0.00000   0.00118   0.00116  -2.96212
   D102       0.96274   0.01640   0.00000   0.00980   0.00976   0.97250
   D103      -1.06591   0.01030   0.00000   0.00621   0.00619  -1.05972
   D104      -0.55989  -0.01714   0.00000  -0.01025  -0.01021  -0.57010
   D105      -2.91706  -0.00253   0.00000  -0.00162  -0.00161  -2.91867
   D106       1.33747  -0.00863   0.00000  -0.00521  -0.00517   1.33230
   D107      -2.55933  -0.00269   0.00000  -0.00156  -0.00156  -2.56089
   D108       0.51866  -0.00028   0.00000  -0.00014  -0.00015   0.51850
   D109      -0.46367  -0.00037   0.00000  -0.00024  -0.00024  -0.46391
   D110       2.61432   0.00203   0.00000   0.00118   0.00117   2.61549
   D111       1.50788  -0.00048   0.00000  -0.00022  -0.00022   1.50766
   D112      -1.69732   0.00193   0.00000   0.00119   0.00119  -1.69613
   D113      -0.51225   0.00047   0.00000  -0.00012  -0.00011  -0.51236
   D114       1.61652   0.00121   0.00000   0.00071   0.00072   1.61724
   D115      -2.63210   0.00151   0.00000   0.00060   0.00061  -2.63149
   D116       2.78987  -0.00054   0.00000  -0.00047  -0.00048   2.78938
   D117      -1.36456   0.00021   0.00000   0.00035   0.00035  -1.36420
   D118       0.67001   0.00051   0.00000   0.00025   0.00024   0.67025
   D119      -3.01379  -0.00336   0.00000  -0.00202  -0.00202  -3.01581
   D120       0.17439  -0.00530   0.00000  -0.00318  -0.00318   0.17120
   D121       0.06776  -0.00142   0.00000  -0.00084  -0.00084   0.06691
   D122      -3.02725  -0.00336   0.00000  -0.00201  -0.00201  -3.02926
         Item               Value     Threshold  Converged?
 Maximum Force            0.083424     0.000450     NO 
 RMS     Force            0.014706     0.000300     NO 
 Maximum Displacement     0.094847     0.001800     NO 
 RMS     Displacement     0.016169     0.001200     NO 
 Predicted change in Energy=-8.405511D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.083894    2.984465    0.298803
      3          6           0       -2.717874    2.666077   -0.241862
      4          6           0       -2.184574    1.514600   -0.797366
      5          7           0       -1.654773    3.584605   -0.234165
      6          6           0       -0.536661    2.993648   -0.744329
      7          7           0       -0.822071    1.722862   -1.099387
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.886581    1.698761    1.359613
     10          6           0        3.991005    1.201871    0.251984
     11          6           0        2.611895    1.113571    0.127946
     12          7           0        4.488546    0.691929   -0.959617
     13          6           0        3.450084    0.324464   -1.763675
     14          7           0        2.282799    0.556628   -1.128621
     15          1           0       -3.653206    2.466617    2.413199
     16          1           0       -5.082232    3.496649    2.178362
     17          1           0       -3.475626    4.215024    2.053930
     18          1           0       -4.731366    2.113722    0.112555
     19          1           0       -4.520979    3.830501   -0.261844
     20          1           0       -2.685007    0.581295   -1.009598
     21          1           0       -1.707599    4.539597    0.108372
     22          1           0        0.419292    3.486427   -0.838869
     23          1           0        3.504608    3.152117    2.264332
     24          1           0        3.461004    1.535169    3.027112
     25          1           0        4.817230    2.627743    3.328165
     26          1           0        5.527013    0.872805    1.704078
     27          1           0        5.556794    2.471418    0.954002
     28          1           0        1.861292    1.383374    0.853660
     29          1           0        5.471331    0.610523   -1.199974
     30          1           0        3.566353   -0.102499   -2.748439
     31          8           0        0.553651    0.138751   -3.864742
     32          1           0        0.261655   -0.680589   -4.309829
     33          1           0        0.694054    0.863036   -4.503857
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.295577   -1.948017    3.302070
     36          1           0       -4.621808   -3.322628    1.745160
     37          1           0       -2.659270   -4.942806    3.302551
     38          6           0       -1.766487   -4.099448    1.421575
     39          1           0       -2.420287   -5.684932    0.693670
     40          1           0       -0.121079   -4.431001    2.293708
     41          6           0       -1.956347   -2.150823    0.250653
     42          1           0       -1.063850   -0.768162    0.892636
     43          1           0       -3.471177   -1.614900   -0.287761
     44          6           0       -1.145868   -2.450717   -1.039367
     45          8           0       -0.462100   -1.534878   -1.674659
     46          7           0       -1.071784   -3.709100   -1.503823
     47          1           0       -0.446554   -3.934979   -2.294248
     48          1           0       -1.669403   -4.434042   -1.094636
     49         30           0        0.389324    0.257745   -1.810681
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.562741   0.000000
     3  C    2.549762   1.503229   0.000000
     4  C    3.692002   2.639982   1.385241   0.000000
     5  N    3.181607   2.558290   1.404968   2.209707   0.000000
     6  C    4.375164   3.697441   2.262182   2.214952   1.363698
     7  N    4.645085   3.766439   2.284529   1.411030   2.215421
     8  C    8.270362   8.531482   7.393148   7.178850   6.539439
     9  C    9.104213   9.124022   7.831230   7.395114   6.991841
    10  C    8.471701   8.269451   6.884537   6.271899   6.147241
    11  C    7.228097   6.954352   5.563584   4.901341   4.943843
    12  N    9.366137   8.962480   7.506325   6.725596   6.828925
    13  C    8.844775   8.251681   6.770730   5.839483   6.247199
    14  N    7.521009   6.961804   5.499350   4.580924   5.047095
    15  H    1.103485   2.219083   2.822053   3.656630   3.500310
    16  H    1.095173   2.189007   3.483894   4.602162   4.192314
    17  H    1.103762   2.228169   2.871251   4.133883   2.991373
    18  H    2.194308   1.100955   2.117748   2.770027   3.427701
    19  H    2.202161   1.105055   2.146502   3.333012   2.876868
    20  H    4.168887   3.073113   2.221895   1.080062   3.268417
    21  H    3.164920   2.846310   2.157173   3.193505   1.015939
    22  H    5.217729   4.671718   3.297151   3.266488   2.162650
    23  H    7.580894   7.840712   6.725810   6.665002   5.748804
    24  H    7.821637   8.152890   7.081220   6.819062   6.403694
    25  H    9.030868   9.409266   8.338126   8.202704   7.449335
    26  H    9.894205   9.939992   8.659138   8.132509   7.917619
    27  H    9.694618   9.676536   8.362901   7.994471   7.393079
    28  H    6.303833   6.181956   4.879985   4.371743   4.288530
    29  H   10.359895   9.959129   8.497433   7.719608   7.781986
    30  H    9.526967   8.794391   7.310230   6.284494   6.868513
    31  O    7.984379   6.851278   5.496864   4.335855   5.471027
    32  H    8.501153   7.318190   6.051953   4.810436   6.202871
    33  H    8.287626   7.098928   5.749505   4.738049   5.581594
    34  C    6.993358   7.001071   6.796735   6.083531   7.738886
    35  H    5.737421   6.045417   5.833323   5.367253   6.597385
    36  H    6.654491   6.493129   6.590737   5.983587   7.773731
    37  H    8.497968   8.596143   8.394129   7.663729   9.286232
    38  C    7.765406   7.537427   7.031678   6.051118   7.861210
    39  H    9.211404   8.836398   8.408515   7.356086   9.347256
    40  H    8.696979   8.641335   7.971259   7.011627   8.543552
    41  C    6.059464   5.558772   4.901533   3.819130   5.763777
    42  H    5.145562   4.853402   3.977045   3.053380   4.534915
    43  H    5.390411   4.676926   4.346992   3.421815   5.507908
    44  C    7.062856   6.321701   5.411913   4.106241   6.110028
    45  O    6.976881   6.118529   4.978900   3.610522   5.450375
    46  N    8.323260   7.558179   6.704106   5.387432   7.426307
    47  H    9.083997   8.236070   7.276340   5.912637   7.889732
    48  H    8.613940   7.925003   7.227600   5.978303   8.064696
    49  Zn   6.508050   5.647530   4.232722   3.038329   4.210906
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349971   0.000000
     8  C    5.748781   6.170646   0.000000
     9  C    5.959434   6.215784   1.547333   0.000000
    10  C    4.970197   5.026265   2.555998   1.508575   0.000000
    11  C    3.769476   3.697256   3.091428   2.652103   1.387490
    12  N    5.531452   5.411562   3.885250   2.559486   1.405547
    13  C    4.904870   4.544019   4.796890   3.702316   2.263917
    14  N    3.746479   3.316802   4.468615   3.778288   2.289187
    15  H    4.467729   4.572391   7.768728   8.638727   8.043904
    16  H    5.427462   5.660294   9.281451  10.162676   9.555133
    17  H    4.237868   4.816185   7.845310   8.760146   8.250859
    18  H    4.370820   4.111467   9.178244   9.707330   8.771013
    19  H    4.099745   4.338841   9.213641   9.781392   8.923429
    20  H    3.241174   2.186725   7.865903   8.011919   6.822451
    21  H    2.118526   3.190116   6.705812   7.288289   6.605689
    22  H    1.079637   2.172329   5.162190   5.290155   4.377932
    23  H    5.040735   5.663703   1.098528   2.200139   2.844220
    24  H    5.686146   5.950459   1.097372   2.199906   2.844877
    25  H    6.736708   7.226599   1.094929   2.177846   3.489792
    26  H    6.874650   6.992345   2.177119   1.100461   2.139201
    27  H    6.347223   6.742897   2.170398   1.100320   2.134543
    28  H    3.301018   3.336177   2.967184   3.083478   2.220504
    29  H    6.479419   6.391739   4.338048   2.842126   2.156210
    30  H    5.517002   5.030863   5.849724   4.675857   3.299129
    31  O    4.367630   3.471197   7.654629   6.964323   5.467454
    32  H    5.181710   4.154272   8.418320   7.693752   6.185616
    33  H    4.493130   3.824702   7.978183   7.256446   5.796785
    34  C    7.670596   6.707491   9.107931   9.442044   8.650107
    35  H    6.624740   5.917719   7.716067   8.285864   7.664590
    36  H    7.923466   6.927223  10.412263  10.759761   9.842825
    37  H    9.158056   8.196553   9.933057  10.238422   9.554537
    38  C    7.517687   6.414551   8.754722   8.825327   7.913321
    39  H    8.996312   7.787474  10.474525  10.409262   9.419544
    40  H    8.032918   7.062188   7.944922   7.970143   7.266851
    41  C    5.428727   4.256128   7.865468   7.929361   6.827266
    42  H    4.136278   3.198721   6.238048   6.458437   5.462877
    43  H    5.482568   4.337875   8.991994   9.140368   7.994354
    44  C    5.486282   4.186551   7.941529   7.704786   6.434007
    45  O    4.623701   3.327669   7.313472   6.947778   5.570628
    46  N    6.766832   5.452718   8.908615   8.540863   7.268585
    47  H    7.100439   5.794814   9.115149   8.575084   7.249997
    48  H    7.521728   6.214938   9.590342   9.306747   8.100439
    49  Zn   3.078915   2.029774   6.091438   5.687936   4.256533
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209614   0.000000
    13  C    2.214381   1.363797   0.000000
    14  N    1.413312   2.216345   1.348980   0.000000
    15  H    6.804749   8.989634   8.514214   7.171381   0.000000
    16  H    8.311609  10.455292   9.919820   8.592063   1.777141
    17  H    7.098333   9.215296   8.813400   7.528078   1.793750
    18  H    7.411074   9.390304   8.582413   7.291335   2.565137
    19  H    7.642743   9.566036   8.836608   7.600062   3.125551
    20  H    5.443757   7.174580   6.186593   4.969293   4.025840
    21  H    5.513262   7.371387   6.919075   5.772129   3.659900
    22  H    3.372340   4.937876   4.476491   3.484298   5.310481
    23  H    3.084924   4.173069   4.921731   4.443143   7.192105
    24  H    3.050229   4.202488   4.941414   4.428976   7.201144
    25  H    4.171045   4.715981   5.753348   5.529539   8.521232
    26  H    3.322661   2.864682   4.079169   4.318458   9.344491
    27  H    3.346423   2.823060   4.053813   4.326983   9.324879
    28  H    1.078360   3.266272   3.239752   2.188748   5.832260
    29  H    3.192618   1.015020   2.117788   3.189786   9.987857
    30  H    3.265488   2.163664   1.079619   2.169279   9.239313
    31  O    4.596542   4.922312   3.583057   3.263576   7.907538
    32  H    5.332587   5.565459   4.202275   3.966839   8.392268
    33  H    5.019410   5.195102   3.923565   3.743022   8.325611
    34  C    7.584277   9.177643   8.557501   7.527595   6.068860
    35  H    6.597853   8.435379   7.989904   6.845860   4.703429
    36  H    8.638385  10.316541   9.527258   8.425013   5.907607
    37  H    8.633829  10.050253   9.525491   8.619925   7.528505
    38  C    6.929594   8.231209   7.545159   6.676770   6.903349
    39  H    8.477178   9.546187   8.752864   8.024763   8.421675
    40  H    6.549958   7.620838   7.199306   6.509025   7.750311
    41  C    5.616063   7.147212   6.278062   5.215654   5.373703
    42  H    4.199615   6.032562   5.350273   4.128027   4.413692
    43  H    6.679905   8.314448   7.337801   6.207320   4.897663
    44  C    5.309195   6.452070   5.417474   4.561562   6.510540
    45  O    4.439945   5.475295   4.332466   3.493855   6.550244
    46  N    6.284132   7.112136   6.065019   5.439709   7.755403
    47  H    6.380360   6.895269   5.797254   5.383548   8.568728
    48  H    7.113383   8.013372   7.021405   6.366148   7.991212
    49  Zn   3.070917   4.209091   3.061849   2.034646   6.249986
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764293   0.000000
    18  H    2.510608   3.124307   0.000000
    19  H    2.526078   2.569714   1.769681   0.000000
    20  H    4.940553   4.818119   2.791979   3.806215   0.000000
    21  H    4.093989   2.648861   3.876604   2.924891   4.227688
    22  H    6.274596   4.906070   5.414685   4.985742   4.255069
    23  H    8.594178   7.063830   8.575528   8.441079   7.459161
    24  H    8.806512   7.499703   8.714602   8.932963   7.414739
    25  H   10.003818   8.539004  10.088609  10.076553   8.904364
    26  H   10.939176   9.609388  10.455007  10.657155   8.653687
    27  H   10.758207   9.264697  10.328708  10.241430   8.680759
    28  H    7.377891   6.159673   6.674262   6.925760   4.978342
    29  H   11.450789  10.179802  10.396027  10.540143   8.158612
    30  H   10.584198   9.554749   9.052572   9.330412   6.524618
    31  O    8.919516   8.239038   6.902956   7.236143   4.340115
    32  H    9.386324   8.856169   7.231591   7.720732   4.600728
    33  H    9.217019   8.463251   7.232610   7.348271   4.869011
    34  C    7.392130   7.802552   6.420669   8.050859   5.424345
    35  H    6.218726   6.397926   5.709973   7.144590   5.013936
    36  H    6.848517   7.630549   5.677262   7.430040   5.155628
    37  H    8.852058   9.278542   8.016498   9.650999   7.007923
    38  C    8.322714   8.511843   7.007675   8.561847   5.353843
    39  H    9.674279  10.048541   8.154616   9.791291   6.498984
    40  H    9.352751   9.277081   8.297322   9.702699   6.527531
    41  C    6.736553   6.788521   5.089807   6.528110   3.095746
    42  H    5.999091   5.656626   4.729107   5.867902   2.840366
    43  H    5.899592   6.282639   3.956128   5.545733   2.441799
    44  C    7.824315   7.708980   5.917501   7.172839   3.400431
    45  O    7.842681   7.486326   5.893474   6.874433   3.140351
    46  N    9.031334   9.012647   7.064734   8.383617   4.610231
    47  H    9.834777   9.721341   7.793529   9.001905   5.201704
    48  H    9.233405   9.379885   7.328447   8.782238   5.117839
    49  Zn   7.506056   6.747823   5.776240   6.266941   3.193419
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555406   0.000000
    23  H    5.808645   4.388712   0.000000
    24  H    6.652826   5.291997   1.788367   0.000000
    25  H    7.523007   6.119098   1.769092   1.767399   0.000000
    26  H    8.266272   6.275859   3.098269   2.541169   2.494245
    27  H    7.600253   5.535210   2.528198   3.093006   2.491595
    28  H    4.822258   3.060530   2.796236   2.702965   4.050827
    29  H    8.287728   5.824458   4.725370   4.771231   5.000107
    30  H    7.584523   5.141093   5.976974   6.004170   6.778203
    31  O    6.345576   4.514520   7.440032   7.609227   8.724167
    32  H    7.116797   5.425535   8.272000   8.305187   9.488797
    33  H    6.368491   4.515507   7.677727   8.051290   9.025261
    34  C    8.517758   8.458365   9.259304   8.144926   9.904144
    35  H    7.254968   7.351944   7.792972   6.733975   8.457558
    36  H    8.543200   8.857377  10.403389   9.517008  11.269793
    37  H   10.051090   9.883363  10.227368   8.916152  10.640108
    38  C    8.738482   8.211744   9.004437   7.851963   9.603932
    39  H   10.266035   9.722433  10.754757   9.600229  11.332377
    40  H    9.368263   8.531746   8.405364   6.997455   8.676569
    41  C    6.696554   6.213639   7.873887   7.116386   8.842347
    42  H    5.403868   4.826940   6.174216   5.507779   7.214642
    43  H    6.414434   6.439178   8.826053   8.304605   9.988625
    44  C    7.106148   6.143257   7.995818   7.324398   8.967978
    45  O    6.452109   5.166130   7.295091   6.850006   8.380154
    46  N    8.428786   7.378420   9.067450   8.281177   9.908792
    47  H    8.898385   7.612167   9.306947   8.573704  10.118708
    48  H    9.053998   8.195235   9.777672   8.884895  10.559658
    49  Zn   5.139465   3.371899   5.889662   5.871224   7.185470
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.766087   0.000000
    28  H    3.797553   3.853653   0.000000
    29  H    2.916404   2.847779   4.224583   0.000000
    30  H    4.961887   4.928993   4.253254   2.556382   0.000000
    31  O    7.502328   7.327555   5.051962   5.613121   3.221910
    32  H    8.142734   8.104416   5.786225   6.203136   3.700426
    33  H    7.867404   7.484741   5.507829   5.813930   3.501979
    34  C    9.531554  10.478929   7.037078  10.035426   8.997285
    35  H    8.467794   9.311529   5.862802   9.334849   8.624200
    36  H   10.981890  11.738860   8.060509  11.225638   9.879658
    37  H   10.168170  11.313271   8.151877  10.826767   9.939891
    38  C    8.831662   9.850145   6.598837   9.024542   7.861539
    39  H   10.352991  11.411732   8.265499  10.271138   8.879838
    40  H    7.770390   9.037502   6.309556   8.300472   7.599758
    41  C    8.200942   8.849130   5.237226   8.056039   6.609872
    42  H    6.840372   7.370995   3.631402   6.999170   5.927842
    43  H    9.545865   9.987204   6.223160   9.260297   7.607176
    44  C    7.943528   8.551410   5.227506   7.292757   5.535348
    45  O    7.285759   7.693331   4.506300   6.327218   4.408305
    46  N    8.650353   9.390301   6.331978   7.846262   6.005743
    47  H    8.647827   9.361263   6.596996   7.541909   5.567550
    48  H    9.369302  10.202951   7.078417   8.743501   6.993602
    49  Zn   6.255213   6.264708   3.245372   5.130713   3.332069
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977079   0.000000
    33  H    0.976099   1.614743   0.000000
    34  C    8.116664   8.027890   9.015307   0.000000
    35  H    7.989737   8.129380   8.818866   1.886311   0.000000
    36  H    8.380783   8.215320   9.210232   1.913261   3.118472
    37  H    9.354954   9.200361  10.290413   1.621649   3.016791
    38  C    7.161740   6.975024   8.111181   1.641205   2.906003
    39  H    7.971117   7.567778   8.921283   2.831001   4.558929
    40  H    7.698337   7.603866   8.654372   2.900762   3.451151
    41  C    5.336545   5.280069   6.222004   2.804035   3.076906
    42  H    5.106020   5.369384   5.905351   3.690122   2.952047
    43  H    5.662979   5.566328   6.423767   3.444448   3.792082
    44  C    4.192428   3.976229   5.135072   4.089633   4.519139
    45  O    2.937558   2.863172   3.884720   5.226382   5.319788
    46  N    4.798118   4.338619   5.746548   4.393273   5.262669
    47  H    4.479078   3.892966   5.404102   5.387319   6.219781
    48  H    5.790154   5.306115   6.728131   3.891686   5.089542
    49  Zn   2.064056   2.672548   2.777127   6.614559   6.181772
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.983621   0.000000
    38  C    2.976745   2.246416   0.000000
    39  H    3.395998   2.722890   1.863078   0.000000
    40  H    4.667542   2.778871   1.891536   3.069010   0.000000
    41  C    3.272821   4.195635   2.281281   3.591856   3.569522
    42  H    4.462192   5.077470   3.445423   5.104325   4.033386
    43  H    2.893623   4.962307   3.464213   4.316565   5.081098
    44  C    4.538279   5.230024   3.026502   3.884290   4.010125
    45  O    5.674009   6.419825   4.226713   5.163954   4.924607
    46  N    4.827827   5.209930   3.031985   3.248283   3.980731
    47  H    5.841620   6.102129   3.946721   3.985675   4.626154
    48  H    4.244570   4.535850   2.540215   2.307941   3.725344
    49  Zn   7.111576   7.904732   5.837819   7.034280   6.252268
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.766478   0.000000
    43  H    1.694643   2.811677   0.000000
    44  C    1.552729   2.563270   2.582744   0.000000
    45  O    2.513760   2.746080   3.314277   1.307629   0.000000
    46  N    2.507761   3.793704   3.409042   1.343404   2.264540
    47  H    3.455316   4.534976   4.307795   2.065623   2.478834
    48  H    2.665564   4.213623   3.441656   2.052004   3.193612
    49  Zn   3.943662   3.236066   4.552972   3.207414   1.989201
                   46         47         48         49
    46  N    0.000000
    47  H    1.032814   0.000000
    48  H    1.024755   1.784234   0.000000
    49  Zn   4.238497   4.302495   5.173387   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.249533   -4.292218    1.351146
      2          6           0        3.244277   -3.749268   -0.114233
      3          6           0        1.992602   -2.983121   -0.439852
      4          6           0        1.776739   -1.655977   -0.772999
      5          7           0        0.711687   -3.560090   -0.422536
      6          6           0       -0.221698   -2.609205   -0.712851
      7          7           0        0.393438   -1.427743   -0.932342
      8          6           0       -4.185731   -1.175873    3.196174
      9          6           0       -4.847116   -0.212841    2.181592
     10          6           0       -3.935651    0.185573    1.047442
     11          6           0       -2.605114   -0.093327    0.769929
     12          7           0       -4.356442    0.998997   -0.018785
     13          6           0       -3.322659    1.186983   -0.888207
     14          7           0       -2.227798    0.542648   -0.434488
     15          1           0        3.151542   -3.474729    2.085848
     16          1           0        4.194380   -4.809634    1.548499
     17          1           0        2.443447   -5.025318    1.527444
     18          1           0        4.101007   -3.074041   -0.263172
     19          1           0        3.369686   -4.583164   -0.828402
     20          1           0        2.509537   -0.876585   -0.921621
     21          1           0        0.510171   -4.534064   -0.215420
     22          1           0       -1.284221   -2.796200   -0.754013
     23          1           0       -3.882960   -2.116707    2.716670
     24          1           0       -3.309164   -0.717594    3.671395
     25          1           0       -4.897186   -1.424801    3.990364
     26          1           0       -5.189244    0.692699    2.705003
     27          1           0       -5.743509   -0.694886    1.763482
     28          1           0       -1.911270   -0.672222    1.358420
     29          1           0       -5.288369    1.386691   -0.125891
     30          1           0       -3.386392    1.780094   -1.788060
     31          8           0       -0.673164    0.893585   -3.282449
     32          1           0       -0.190663    1.659711   -3.649774
     33          1           0       -1.068829    0.347583   -3.988212
     34          6           0        4.176579    2.430014    3.042076
     35          1           0        3.216570    0.943909    3.696329
     36          1           0        5.712587    1.848825    2.060512
     37          1           0        4.437733    3.680949    4.040427
     38          6           0        3.192317    3.427743    2.188073
     39          1           0        4.221108    4.864482    1.597795
     40          1           0        1.789484    4.059590    3.288409
     41          6           0        2.712050    1.714389    0.760486
     42          1           0        1.508195    0.549647    1.321335
     43          1           0        3.957037    0.872108   -0.022064
     44          6           0        1.925465    2.427953   -0.372243
     45          8           0        0.956249    1.850433   -1.033292
     46          7           0        2.185702    3.714668   -0.657508
     47          1           0        1.593437    4.227459   -1.330540
     48          1           0        2.999250    4.171052   -0.233272
     49         30           0       -0.389456    0.409290   -1.296172
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1959815      0.1501752      0.1212105
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1886.0266554445 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12273 LenP2D=   46879.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000536   -0.000809   -0.000708 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.25220985     A.U. after   11 cycles
            NFock= 11  Conv=0.95D-08     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12273 LenP2D=   46879.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000775260    0.000189919    0.001973048
      3        6           0.000111521    0.000984358   -0.001941574
      4        6          -0.000377536    0.000960886   -0.000389856
      5        7           0.000382062   -0.000008966    0.001682924
      6        6           0.000335871   -0.000577389   -0.000730377
      7        7          -0.001941459    0.000184513   -0.000627149
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001221409    0.001191117   -0.000079787
     10        6          -0.001405897   -0.000430523    0.000381926
     11        6           0.001181057   -0.001459186    0.000216430
     12        7          -0.000230489    0.000854705   -0.000150624
     13        6          -0.000091038   -0.002477183    0.000479081
     14        7           0.000818303    0.002590322    0.000118670
     15        1          -0.001080483    0.003781892   -0.003076935
     16        1          -0.000252563   -0.000347111   -0.000162543
     17        1          -0.001015692   -0.003702678   -0.001160951
     18        1           0.001288826    0.003484489    0.001018290
     19        1           0.001059876   -0.002889325    0.002964417
     20        1           0.001532398    0.001798870    0.001512664
     21        1          -0.000228377   -0.001344052   -0.000388274
     22        1          -0.000746908   -0.000589069   -0.000343403
     23        1           0.000254310   -0.001000339    0.000283939
     24        1          -0.000177636    0.000408150   -0.000133912
     25        1           0.000088030   -0.000208604   -0.000467017
     26        1          -0.000278050    0.000665562   -0.000144050
     27        1           0.000468024   -0.000728470    0.000294059
     28        1           0.000321426    0.000003243   -0.000780734
     29        1          -0.000122854    0.000302046    0.000132229
     30        1          -0.000112115    0.000488853    0.000868267
     31        8          -0.001569015   -0.000021725   -0.000005045
     32        1          -0.000045404   -0.000278380   -0.000228530
     33        1           0.000426327    0.000355642   -0.000284511
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.024697926   -0.067180879   -0.029748995
     36        1           0.068186876   -0.010239882    0.031130495
     37        1          -0.023821218    0.073497191   -0.024203489
     38        6          -0.033020913    0.021596181    0.029531861
     39        1           0.026777293    0.062152991    0.023288086
     40        1          -0.061250944    0.014857603   -0.037822703
     41        6           0.003024951    0.030566959   -0.015712253
     42        1          -0.044969147   -0.064051711   -0.025026041
     43        1           0.073370207   -0.028799835    0.031908034
     44        6           0.006178187    0.019461299   -0.000258167
     45        8          -0.002533156   -0.002644256    0.004821753
     46        7          -0.004996335   -0.007725320   -0.005108791
     47        1          -0.011811727    0.002951216    0.010061818
     48        1           0.010090465    0.002989462   -0.002226162
     49       30           0.000017090   -0.001760636    0.003619323
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.073497191 RMS     0.017974684

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.084830648 RMS     0.014791452
 Search for a local minimum.
 Step number  68 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   68   64
 ITU=  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU= -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01412964 RMS(Int)=  0.00006259
 Iteration  2 RMS(Cart)=  0.00030701 RMS(Int)=  0.00001779
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001779
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00067   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25078   0.00145   0.00000   0.00000   0.00000   6.25078
    Z1        3.45363   0.00122   0.00000   0.00000   0.00000   3.45363
    X8        7.77055  -0.00036   0.00000   0.00000   0.00000   7.77055
    Y8        4.32163   0.00056   0.00000   0.00000   0.00000   4.32163
    Z8        4.84353   0.00167   0.00000   0.00000   0.00000   4.84353
   X34       -5.43839  -0.02184   0.00000   0.00000   0.00000  -5.43839
   Y34       -6.71215   0.04584   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.00780   0.00000   0.00000   0.00000   4.72044
    R1        2.95315  -0.00588   0.00000  -0.00345  -0.00345   2.94971
    R2        2.08528  -0.00492   0.00000  -0.00290  -0.00290   2.08239
    R3        2.06958   0.00012   0.00000   0.00007   0.00007   2.06965
    R4        2.08581  -0.00382   0.00000  -0.00225  -0.00225   2.08355
    R5        2.84069   0.00002   0.00000   0.00009   0.00009   2.84078
    R6        2.08050  -0.00369   0.00000  -0.00217  -0.00217   2.07833
    R7        2.08825  -0.00414   0.00000  -0.00244  -0.00244   2.08581
    R8        2.61773  -0.00157   0.00000  -0.00071  -0.00071   2.61702
    R9        2.65501  -0.00080   0.00000  -0.00055  -0.00055   2.65446
   R10        2.66646  -0.00143   0.00000  -0.00072  -0.00072   2.66574
   R11        2.04102  -0.00256   0.00000  -0.00151  -0.00151   2.03951
   R12        2.57702   0.00025   0.00000   0.00005   0.00005   2.57707
   R13        1.91985  -0.00138   0.00000  -0.00081  -0.00081   1.91903
   R14        2.55108  -0.00125   0.00000  -0.00073  -0.00073   2.55035
   R15        2.04022  -0.00090   0.00000  -0.00053  -0.00053   2.03969
   R16        3.83572   0.00065   0.00000   0.00054   0.00054   3.83626
   R17        2.92404  -0.00233   0.00000  -0.00138  -0.00138   2.92266
   R18        2.07592  -0.00101   0.00000  -0.00059  -0.00059   2.07532
   R19        2.07373  -0.00023   0.00000  -0.00014  -0.00013   2.07360
   R20        2.06912  -0.00033   0.00000  -0.00020  -0.00020   2.06892
   R21        2.85079  -0.00175   0.00000  -0.00106  -0.00106   2.84974
   R22        2.07957  -0.00071   0.00000  -0.00042  -0.00042   2.07915
   R23        2.07930  -0.00033   0.00000  -0.00020  -0.00020   2.07911
   R24        2.62198  -0.00188   0.00000  -0.00108  -0.00108   2.62090
   R25        2.65610  -0.00091   0.00000  -0.00056  -0.00056   2.65554
   R26        2.67077  -0.00172   0.00000  -0.00101  -0.00101   2.66976
   R27        2.03780  -0.00075   0.00000  -0.00044  -0.00044   2.03736
   R28        2.57720  -0.00072   0.00000  -0.00046  -0.00046   2.57674
   R29        1.91811  -0.00017   0.00000  -0.00010  -0.00010   1.91801
   R30        2.54920  -0.00057   0.00000  -0.00033  -0.00033   2.54887
   R31        2.04018  -0.00100   0.00000  -0.00059  -0.00059   2.03960
   R32        3.84492  -0.00042   0.00000  -0.00025  -0.00025   3.84467
   R33        1.84641   0.00035   0.00000   0.00021   0.00021   1.84662
   R34        1.84456   0.00051   0.00000   0.00030   0.00030   1.84486
   R35        3.90050   0.00042   0.00000   0.00025   0.00025   3.90075
   R36        3.56461  -0.07743   0.00000  -0.04564  -0.04563   3.51898
   R37        3.61554  -0.07563   0.00000  -0.04458  -0.04458   3.57096
   R38        3.06447  -0.07826   0.00000  -0.04613  -0.04613   3.01834
   R39        3.10143  -0.05456   0.00000  -0.03224  -0.03223   3.06920
   R40        3.52071  -0.07139   0.00000  -0.04208  -0.04208   3.47863
   R41        3.57449  -0.07332   0.00000  -0.04322  -0.04322   3.53127
   R42        4.31100  -0.04390   0.00000  -0.02573  -0.02573   4.28527
   R43        3.33816  -0.08195   0.00000  -0.04830  -0.04830   3.28986
   R44        3.20241  -0.08483   0.00000  -0.05000  -0.05000   3.15241
   R45        2.93423  -0.01279   0.00000  -0.00758  -0.00758   2.92665
   R46        2.47106  -0.00861   0.00000  -0.00498  -0.00497   2.46609
   R47        2.53867   0.00036   0.00000   0.00021   0.00021   2.53888
   R48        3.75905  -0.00261   0.00000  -0.00141  -0.00141   3.75764
   R49        1.95174  -0.01550   0.00000  -0.00913  -0.00913   1.94260
   R50        1.93651  -0.00889   0.00000  -0.00524  -0.00524   1.93127
    A1        1.94618  -0.00070   0.00000  -0.00041  -0.00041   1.94577
    A2        1.91349   0.00007   0.00000   0.00004   0.00004   1.91353
    A3        1.95852  -0.00063   0.00000  -0.00037  -0.00037   1.95815
    A4        1.88245   0.00050   0.00000   0.00029   0.00029   1.88275
    A5        1.89742   0.00007   0.00000   0.00004   0.00004   1.89746
    A6        1.86240   0.00080   0.00000   0.00047   0.00047   1.86287
    A7        1.96383   0.00097   0.00000   0.00073   0.00073   1.96456
    A8        1.91487  -0.00120   0.00000  -0.00067  -0.00067   1.91419
    A9        1.92138  -0.00059   0.00000  -0.00047  -0.00047   1.92091
   A10        1.88185   0.00047   0.00000   0.00023   0.00023   1.88208
   A11        1.91677   0.00027   0.00000   0.00011   0.00011   1.91688
   A12        1.86197   0.00006   0.00000   0.00005   0.00005   1.86202
   A13        2.30519  -0.00116   0.00000  -0.00044  -0.00043   2.30476
   A14        2.14977   0.00164   0.00000   0.00072   0.00072   2.15049
   A15        1.82795  -0.00049   0.00000  -0.00029  -0.00029   1.82766
   A16        1.91229   0.00110   0.00000   0.00059   0.00059   1.91288
   A17        2.23791  -0.00045   0.00000  -0.00024  -0.00024   2.23767
   A18        2.13280  -0.00063   0.00000  -0.00034  -0.00034   2.13246
   A19        1.91245  -0.00020   0.00000  -0.00009  -0.00009   1.91236
   A20        2.18591  -0.00020   0.00000  -0.00013  -0.00013   2.18578
   A21        2.18477   0.00040   0.00000   0.00022   0.00022   2.18499
   A22        1.91026   0.00006   0.00000   0.00014   0.00014   1.91040
   A23        2.16633   0.00031   0.00000   0.00013   0.00013   2.16646
   A24        2.20660  -0.00037   0.00000  -0.00027  -0.00027   2.20633
   A25        1.86167  -0.00046   0.00000  -0.00034  -0.00034   1.86133
   A26        2.14690   0.00123   0.00000   0.00125   0.00126   2.14816
   A27        2.27243  -0.00078   0.00000  -0.00091  -0.00092   2.27151
   A28        1.94404   0.00011   0.00000   0.00007   0.00007   1.94410
   A29        1.94493   0.00039   0.00000   0.00023   0.00023   1.94516
   A30        1.91703  -0.00058   0.00000  -0.00034  -0.00034   1.91669
   A31        1.90343  -0.00037   0.00000  -0.00022  -0.00022   1.90321
   A32        1.87652   0.00027   0.00000   0.00016   0.00016   1.87668
   A33        1.87535   0.00018   0.00000   0.00011   0.00011   1.87546
   A34        1.98130  -0.00115   0.00000  -0.00070  -0.00069   1.98061
   A35        1.91045   0.00019   0.00000   0.00011   0.00011   1.91056
   A36        1.90150   0.00056   0.00000   0.00034   0.00034   1.90184
   A37        1.90509   0.00037   0.00000   0.00023   0.00022   1.90531
   A38        1.89889   0.00051   0.00000   0.00031   0.00031   1.89919
   A39        1.86289  -0.00045   0.00000  -0.00027  -0.00027   1.86262
   A40        2.31403  -0.00017   0.00000  -0.00008  -0.00007   2.31396
   A41        2.14393  -0.00033   0.00000  -0.00024  -0.00024   2.14369
   A42        1.82523   0.00050   0.00000   0.00031   0.00031   1.82554
   A43        1.91347  -0.00004   0.00000  -0.00005  -0.00005   1.91342
   A44        2.23416   0.00030   0.00000   0.00019   0.00019   2.23435
   A45        2.13513  -0.00024   0.00000  -0.00013  -0.00013   2.13500
   A46        1.91393  -0.00042   0.00000  -0.00026  -0.00026   1.91367
   A47        2.18458   0.00002   0.00000   0.00001   0.00001   2.18459
   A48        2.18468   0.00041   0.00000   0.00024   0.00024   2.18492
   A49        1.91237  -0.00029   0.00000  -0.00016  -0.00016   1.91221
   A50        2.16800   0.00015   0.00000   0.00008   0.00008   2.16808
   A51        2.20267   0.00015   0.00000   0.00008   0.00008   2.20275
   A52        1.85968   0.00026   0.00000   0.00016   0.00015   1.85984
   A53        2.18051   0.00017   0.00000   0.00022   0.00022   2.18073
   A54        2.24232  -0.00043   0.00000  -0.00037  -0.00037   2.24195
   A55        1.94653  -0.00002   0.00000  -0.00001  -0.00001   1.94651
   A56        2.06903   0.00013   0.00000   0.00008   0.00008   2.06911
   A57        2.23988  -0.00007   0.00000  -0.00004  -0.00004   2.23984
   A58        1.92539  -0.00438   0.00000  -0.00258  -0.00260   1.92279
   A59        2.06708  -0.01818   0.00000  -0.01072  -0.01087   2.05621
   A60        1.93286   0.00330   0.00000   0.00195   0.00191   1.93477
   A61        2.00521  -0.01763   0.00000  -0.01039  -0.01049   1.99473
   A62        1.98142  -0.00097   0.00000  -0.00057  -0.00059   1.98082
   A63        1.51875   0.04937   0.00000   0.02910   0.02900   1.54775
   A64        1.87812  -0.01434   0.00000  -0.00857  -0.00854   1.86958
   A65        1.92319  -0.01364   0.00000  -0.00814  -0.00810   1.91510
   A66        1.56610   0.04827   0.00000   0.02874   0.02882   1.59492
   A67        1.91372   0.01079   0.00000   0.00642   0.00632   1.92004
   A68        2.09113  -0.01313   0.00000  -0.00779  -0.00781   2.08332
   A69        2.04741  -0.01402   0.00000  -0.00833  -0.00834   2.03907
   A70        2.02640  -0.00609   0.00000  -0.00353  -0.00355   2.02285
   A71        2.10319  -0.01228   0.00000  -0.00711  -0.00712   2.09607
   A72        1.79058   0.02968   0.00000   0.01697   0.01698   1.80756
   A73        1.89607   0.00518   0.00000   0.00298   0.00295   1.89902
   A74        1.76134  -0.00553   0.00000  -0.00307  -0.00306   1.75828
   A75        1.83766  -0.00794   0.00000  -0.00447  -0.00443   1.83322
   A76        2.14279  -0.00181   0.00000  -0.00040  -0.00038   2.14241
   A77        2.09086  -0.00522   0.00000  -0.00341  -0.00342   2.08744
   A78        2.04795   0.00713   0.00000   0.00387   0.00386   2.05181
   A79        2.09767  -0.00077   0.00000  -0.00046  -0.00046   2.09722
   A80        2.08570   0.00366   0.00000   0.00216   0.00216   2.08785
   A81        2.09892  -0.00280   0.00000  -0.00165  -0.00165   2.09727
   A82        1.90911   0.00039   0.00000   0.00009   0.00008   1.90920
   A83        2.02401  -0.00089   0.00000  -0.00080  -0.00080   2.02321
   A84        1.95096   0.00085   0.00000   0.00107   0.00108   1.95203
   A85        1.84209   0.00062   0.00000   0.00057   0.00057   1.84266
   A86        2.10341  -0.00064   0.00000  -0.00060  -0.00059   2.10282
   A87        1.62099  -0.00064   0.00000  -0.00058  -0.00058   1.62041
   A88        2.88171  -0.00030   0.00000  -0.00001   0.00001   2.88172
   A89        3.66007   0.00229   0.00000   0.00028   0.00026   3.66033
    D1       -1.02284   0.00043   0.00000   0.00022   0.00022  -1.02262
    D2        1.07215   0.00083   0.00000   0.00052   0.00052   1.07267
    D3        3.11615  -0.00017   0.00000  -0.00009  -0.00009   3.11605
    D4       -3.10633   0.00020   0.00000   0.00008   0.00008  -3.10625
    D5       -1.01134   0.00060   0.00000   0.00038   0.00038  -1.01096
    D6        1.03265  -0.00039   0.00000  -0.00023  -0.00023   1.03243
    D7        1.11063  -0.00045   0.00000  -0.00030  -0.00030   1.11033
    D8       -3.07757  -0.00005   0.00000   0.00000   0.00000  -3.07757
    D9       -1.03357  -0.00105   0.00000  -0.00061  -0.00061  -1.03418
   D10        2.02730  -0.00107   0.00000  -0.00046  -0.00046   2.02684
   D11       -1.08542  -0.00055   0.00000  -0.00021  -0.00021  -1.08563
   D12       -0.08667  -0.00049   0.00000  -0.00023  -0.00023  -0.08690
   D13        3.08379   0.00003   0.00000   0.00002   0.00002   3.08381
   D14       -2.10909  -0.00096   0.00000  -0.00048  -0.00048  -2.10957
   D15        1.06137  -0.00044   0.00000  -0.00023  -0.00023   1.06114
   D16       -3.09997   0.00025   0.00000   0.00000   0.00000  -3.09998
   D17        0.06236  -0.00046   0.00000  -0.00027  -0.00027   0.06208
   D18        0.01664  -0.00017   0.00000  -0.00021  -0.00021   0.01643
   D19       -3.10422  -0.00088   0.00000  -0.00048  -0.00048  -3.10470
   D20        3.10389   0.00013   0.00000   0.00017   0.00017   3.10406
   D21       -0.02681  -0.00028   0.00000  -0.00012  -0.00012  -0.02694
   D22       -0.01555   0.00055   0.00000   0.00037   0.00037  -0.01518
   D23        3.13693   0.00013   0.00000   0.00008   0.00008   3.13701
   D24       -0.01192  -0.00025   0.00000  -0.00003  -0.00003  -0.01194
   D25        3.06515  -0.00053   0.00000  -0.00011  -0.00011   3.06504
   D26        3.11042   0.00041   0.00000   0.00022   0.00022   3.11065
   D27       -0.09570   0.00013   0.00000   0.00014   0.00014  -0.09556
   D28        0.00871  -0.00073   0.00000  -0.00040  -0.00040   0.00830
   D29       -3.13191  -0.00026   0.00000  -0.00023  -0.00023  -3.13214
   D30        3.13942  -0.00032   0.00000  -0.00011  -0.00011   3.13931
   D31       -0.00120   0.00015   0.00000   0.00006   0.00006  -0.00114
   D32        0.00186   0.00059   0.00000   0.00026   0.00026   0.00211
   D33       -3.06888   0.00079   0.00000   0.00024   0.00024  -3.06864
   D34       -3.14074   0.00011   0.00000   0.00008   0.00008  -3.14066
   D35        0.07171   0.00031   0.00000   0.00006   0.00006   0.07177
   D36       -2.57569   0.00008   0.00000  -0.00005  -0.00006  -2.57575
   D37        1.62766  -0.00042   0.00000  -0.00032  -0.00032   1.62734
   D38       -0.20069   0.00033   0.00000   0.00018   0.00018  -0.20051
   D39        0.48493  -0.00022   0.00000  -0.00010  -0.00011   0.48482
   D40       -1.59490  -0.00072   0.00000  -0.00037  -0.00037  -1.59527
   D41        2.85993   0.00003   0.00000   0.00013   0.00013   2.86007
   D42       -1.06453  -0.00009   0.00000  -0.00006  -0.00006  -1.06459
   D43        3.08536   0.00008   0.00000   0.00005   0.00005   3.08542
   D44        1.05427   0.00020   0.00000   0.00012   0.00012   1.05439
   D45        1.06544  -0.00022   0.00000  -0.00013  -0.00013   1.06531
   D46       -1.06785  -0.00005   0.00000  -0.00002  -0.00002  -1.06787
   D47       -3.09893   0.00007   0.00000   0.00004   0.00004  -3.09889
   D48       -3.14159  -0.00012   0.00000  -0.00008  -0.00008   3.14152
   D49        1.00831   0.00005   0.00000   0.00003   0.00003   1.00834
   D50       -1.02278   0.00017   0.00000   0.00010   0.00010  -1.02268
   D51       -0.06021   0.00017   0.00000   0.00012   0.00012  -0.06009
   D52        3.08460   0.00003   0.00000   0.00004   0.00004   3.08463
   D53        2.07605  -0.00010   0.00000  -0.00005  -0.00005   2.07600
   D54       -1.06233  -0.00024   0.00000  -0.00013  -0.00013  -1.06246
   D55       -2.18048  -0.00015   0.00000  -0.00008  -0.00008  -2.18056
   D56        0.96433  -0.00029   0.00000  -0.00016  -0.00016   0.96417
   D57       -3.13415  -0.00042   0.00000  -0.00024  -0.00024  -3.13439
   D58       -0.02337   0.00012   0.00000   0.00007   0.00007  -0.02330
   D59        0.00465  -0.00030   0.00000  -0.00017  -0.00018   0.00448
   D60        3.11543   0.00024   0.00000   0.00014   0.00014   3.11557
   D61       -3.14011  -0.00002   0.00000  -0.00002  -0.00002  -3.14013
   D62        0.00038   0.00006   0.00000   0.00003   0.00003   0.00042
   D63        0.00393  -0.00013   0.00000  -0.00008  -0.00008   0.00385
   D64       -3.13876  -0.00005   0.00000  -0.00003  -0.00003  -3.13879
   D65       -0.01155   0.00062   0.00000   0.00037   0.00037  -0.01119
   D66       -3.11640   0.00029   0.00000   0.00017   0.00018  -3.11622
   D67       -3.12441   0.00011   0.00000   0.00007   0.00007  -3.12435
   D68        0.05393  -0.00022   0.00000  -0.00013  -0.00013   0.05380
   D69       -0.01148   0.00054   0.00000   0.00032   0.00032  -0.01115
   D70       -3.13503  -0.00001   0.00000   0.00000   0.00000  -3.13503
   D71        3.13121   0.00045   0.00000   0.00027   0.00027   3.13148
   D72        0.00766  -0.00009   0.00000  -0.00005  -0.00005   0.00760
   D73        0.01393  -0.00070   0.00000  -0.00042  -0.00042   0.01352
   D74        3.11704  -0.00033   0.00000  -0.00020  -0.00020   3.11685
   D75        3.13704  -0.00014   0.00000  -0.00009  -0.00009   3.13696
   D76       -0.04303   0.00022   0.00000   0.00013   0.00013  -0.04290
   D77        0.57947   0.00042   0.00000   0.00052   0.00052   0.58000
   D78        2.76858  -0.00004   0.00000  -0.00004  -0.00004   2.76854
   D79       -1.71748  -0.00068   0.00000  -0.00062  -0.00063  -1.71811
   D80       -2.51712  -0.00001   0.00000   0.00027   0.00027  -2.51685
   D81       -0.32802  -0.00046   0.00000  -0.00029  -0.00029  -0.32831
   D82        1.46911  -0.00111   0.00000  -0.00088  -0.00088   1.46823
   D83       -2.06891  -0.00001   0.00000  -0.00023  -0.00023  -2.06914
   D84        2.09820  -0.00041   0.00000  -0.00026  -0.00026   2.09794
   D85       -0.04505   0.00035   0.00000   0.00045   0.00044  -0.04461
   D86        0.79886   0.00019   0.00000  -0.00011  -0.00011   0.79875
   D87       -1.31721  -0.00022   0.00000  -0.00015  -0.00014  -1.31735
   D88        2.82272   0.00055   0.00000   0.00056   0.00056   2.82328
   D89        3.13377  -0.00001   0.00000  -0.00003   0.00003   3.13380
   D90        1.04793   0.00338   0.00000   0.00202   0.00205   1.04998
   D91       -1.03162   0.00111   0.00000   0.00065   0.00070  -1.03093
   D92       -0.97230  -0.00396   0.00000  -0.00236  -0.00237  -0.97467
   D93       -3.05815  -0.00057   0.00000  -0.00031  -0.00035  -3.05850
   D94        1.14548  -0.00284   0.00000  -0.00168  -0.00170   1.14378
   D95        1.05073  -0.00088   0.00000  -0.00054  -0.00054   1.05019
   D96       -1.03511   0.00251   0.00000   0.00151   0.00148  -1.03364
   D97       -3.11466   0.00024   0.00000   0.00014   0.00012  -3.11454
   D98        1.39701  -0.00850   0.00000  -0.00495  -0.00493   1.39208
   D99       -0.95156   0.00613   0.00000   0.00356   0.00354  -0.94802
   D100      -2.98378   0.00014   0.00000   0.00009   0.00010  -2.98368
   D101      -2.96212   0.00139   0.00000   0.00092   0.00090  -2.96121
   D102       0.97250   0.01603   0.00000   0.00942   0.00938   0.98188
   D103      -1.05972   0.01003   0.00000   0.00595   0.00594  -1.05378
   D104      -0.57010  -0.01685   0.00000  -0.00991  -0.00987  -0.57997
   D105      -2.91867  -0.00222   0.00000  -0.00140  -0.00139  -2.92006
   D106       1.33230  -0.00821   0.00000  -0.00487  -0.00484   1.32746
   D107      -2.56089  -0.00277   0.00000  -0.00159  -0.00160  -2.56249
   D108       0.51850  -0.00041   0.00000  -0.00023  -0.00024   0.51827
   D109      -0.46391  -0.00094   0.00000  -0.00056  -0.00056  -0.46447
   D110       2.61549   0.00142   0.00000   0.00080   0.00080   2.61629
   D111       1.50766   0.00001   0.00000   0.00006   0.00006   1.50772
   D112      -1.69613   0.00236   0.00000   0.00143   0.00142  -1.69471
   D113      -0.51236   0.00051   0.00000  -0.00005  -0.00004  -0.51240
   D114       1.61724   0.00119   0.00000   0.00071   0.00072   1.61796
   D115      -2.63149   0.00150   0.00000   0.00062   0.00063  -2.63086
   D116       2.78938  -0.00052   0.00000  -0.00045  -0.00046   2.78892
   D117      -1.36420   0.00016   0.00000   0.00030   0.00030  -1.36390
   D118       0.67025   0.00047   0.00000   0.00021   0.00021   0.67046
   D119      -3.01581  -0.00334   0.00000  -0.00197  -0.00197  -3.01779
   D120       0.17120  -0.00529   0.00000  -0.00312  -0.00312   0.16808
   D121       0.06691  -0.00139   0.00000  -0.00082  -0.00082   0.06610
   D122      -3.02926  -0.00334   0.00000  -0.00197  -0.00197  -3.03122
         Item               Value     Threshold  Converged?
 Maximum Force            0.084831     0.000450     NO 
 RMS     Force            0.014702     0.000300     NO 
 Maximum Displacement     0.088804     0.001800     NO 
 RMS     Displacement     0.013952     0.001200     NO 
 Predicted change in Energy=-8.072444D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.081933    2.988611    0.299768
      3          6           0       -2.715543    2.671862   -0.241057
      4          6           0       -2.182288    1.521804   -0.798609
      5          7           0       -1.652308    3.589769   -0.231131
      6          6           0       -0.534415    2.999447   -0.742581
      7          7           0       -0.820009    1.729790   -1.100061
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.887614    1.702850    1.359223
     10          6           0        3.992768    1.208033    0.250837
     11          6           0        2.614285    1.118990    0.126732
     12          7           0        4.490926    0.701593   -0.961635
     13          6           0        3.452933    0.335212   -1.766378
     14          7           0        2.285722    0.565253   -1.130789
     15          1           0       -3.653927    2.466327    2.410392
     16          1           0       -5.082743    3.495370    2.177680
     17          1           0       -3.476500    4.213553    2.056264
     18          1           0       -4.728602    2.119164    0.111477
     19          1           0       -4.518482    3.835024   -0.258180
     20          1           0       -2.682502    0.589665   -1.012410
     21          1           0       -1.704968    4.543639    0.113275
     22          1           0        0.421531    3.491812   -0.836145
     23          1           0        3.503954    3.151910    2.266224
     24          1           0        3.461487    1.533538    3.024975
     25          1           0        4.816596    2.626519    3.329141
     26          1           0        5.528648    0.876901    1.701876
     27          1           0        5.557338    2.476902    0.955756
     28          1           0        1.863536    1.386446    0.852817
     29          1           0        5.473781    0.621681   -1.201983
     30          1           0        3.569405   -0.089171   -2.751892
     31          8           0        0.556508    0.153010   -3.868558
     32          1           0        0.265152   -0.665563   -4.315711
     33          1           0        0.696089    0.879165   -4.505974
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.316025   -1.970943    3.305725
     36          1           0       -4.604942   -3.330399    1.763766
     37          1           0       -2.677792   -4.914313    3.307277
     38          6           0       -1.778941   -4.073657    1.421850
     39          1           0       -2.427538   -5.637939    0.700093
     40          1           0       -0.153048   -4.393818    2.285495
     41          6           0       -1.945904   -2.148391    0.235347
     42          1           0       -1.064553   -0.786651    0.867548
     43          1           0       -3.435532   -1.622791   -0.300926
     44          6           0       -1.136755   -2.443578   -1.051768
     45          8           0       -0.455673   -1.526899   -1.683311
     46          7           0       -1.064638   -3.702158   -1.516323
     47          1           0       -0.443864   -3.927125   -2.304215
     48          1           0       -1.658922   -4.426290   -1.107779
     49         30           0        0.392758    0.266712   -1.814020
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.560917   0.000000
     3  C    2.548889   1.503278   0.000000
     4  C    3.690557   2.639433   1.384867   0.000000
     5  N    3.181962   2.558578   1.404678   2.208934   0.000000
     6  C    4.375535   3.697499   2.261893   2.214058   1.363725
     7  N    4.644590   3.766205   2.284390   1.410651   2.215239
     8  C    8.270362   8.529682   7.390988   7.176656   6.536995
     9  C    9.104526   9.122959   7.829934   7.394087   6.990012
    10  C    8.472061   8.268836   6.883763   6.271452   6.145880
    11  C    7.228947   6.954477   5.563609   4.901594   4.943342
    12  N    9.366218   8.961892   7.505624   6.725408   6.827483
    13  C    8.844674   8.251284   6.770276   5.839545   6.246008
    14  N    7.521178   6.961767   5.499280   4.581315   5.046302
    15  H    1.101952   2.216011   2.820105   3.654523   3.499464
    16  H    1.095212   2.187460   3.483116   4.600642   4.192752
    17  H    1.102569   2.225378   2.869416   4.131682   2.991480
    18  H    2.191352   1.099806   2.117112   2.769262   3.426900
    19  H    2.199246   1.103765   2.145654   3.331794   2.876776
    20  H    4.166162   3.071671   2.220725   1.079263   3.266852
    21  H    3.165795   2.846552   2.156470   3.192312   1.015508
    22  H    5.218447   4.671691   3.296617   3.265304   2.162509
    23  H    7.580355   7.838322   6.723024   6.662116   5.745915
    24  H    7.822144   8.151514   7.079439   6.817047   6.401657
    25  H    9.030500   9.407020   8.335556   8.200189   7.446483
    26  H    9.894810   9.939240   8.658150   8.131842   7.915952
    27  H    9.694529   9.675108   8.361276   7.993236   7.390952
    28  H    6.305136   6.182346   4.880248   4.371981   4.288442
    29  H   10.359838   9.958377   8.496567   7.719347   7.780311
    30  H    9.526308   8.793654   7.309457   6.284308   6.866959
    31  O    7.983106   6.850599   5.496334   4.335803   5.470014
    32  H    8.500144   7.317977   6.051921   4.810878   6.202282
    33  H    8.285670   7.097494   5.748262   4.737361   5.580021
    34  C    6.993358   7.004302   6.801758   6.090466   7.742968
    35  H    5.753128   6.062291   5.856186   5.390986   6.623548
    36  H    6.660634   6.507435   6.604262   5.998241   7.783726
    37  H    8.468084   8.571635   8.375091   7.650323   9.267759
    38  C    7.737110   7.512554   7.010314   6.033433   7.840694
    39  H    9.163444   8.792874   8.367885   7.319028   9.306920
    40  H    8.648976   8.595319   7.929292   6.973098   8.504049
    41  C    6.064912   5.563772   4.904502   3.820376   5.764571
    42  H    5.164416   4.866165   3.989497   3.058493   4.550341
    43  H    5.406806   4.695071   4.354999   3.421519   5.509587
    44  C    7.065852   6.325299   5.414569   4.108709   6.110690
    45  O    6.979015   6.121453   4.981636   3.613653   5.451702
    46  N    8.324994   7.560995   6.706707   5.390180   7.427603
    47  H    9.083338   8.236728   7.277622   5.914373   7.890610
    48  H    8.614363   7.926722   7.228514   5.979074   8.063855
    49  Zn   6.508071   5.647982   4.233261   3.039273   4.210766
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349587   0.000000
     8  C    5.746676   6.168767   0.000000
     9  C    5.957947   6.214962   1.546605   0.000000
    10  C    4.969047   5.025930   2.554344   1.508016   0.000000
    11  C    3.769103   3.697630   3.089172   2.651028   1.386920
    12  N    5.530115   5.411320   3.883356   2.558565   1.405251
    13  C    4.903596   4.543881   4.794551   3.701097   2.263271
    14  N    3.745555   3.317025   4.465879   3.776787   2.288244
    15  H    4.467305   4.571309   7.769497   8.639779   8.044808
    16  H    5.427813   5.659661   9.281819  10.163219   9.555603
    17  H    4.238331   4.815434   7.845644   8.760588   8.251223
    18  H    4.369842   4.110540   9.175767   9.705760   8.769942
    19  H    4.099467   4.338142   9.210938   9.779407   8.921971
    20  H    3.239465   2.185509   7.863206   8.010647   6.821833
    21  H    2.118304   3.189527   6.703096   7.285918   6.603741
    22  H    1.079356   2.171588   5.160048   5.288281   4.376176
    23  H    5.038311   5.661356   1.098213   2.199304   2.842426
    24  H    5.684242   5.948583   1.097302   2.199371   2.843247
    25  H    6.734338   7.224490   1.094823   2.176875   3.488087
    26  H    6.873231   6.991689   2.176395   1.100240   2.138712
    27  H    6.345617   6.742041   2.169934   1.100215   2.134203
    28  H    3.301096   3.336619   2.965033   3.082467   2.219874
    29  H    6.477904   6.391407   4.336262   2.841179   2.155898
    30  H    5.515273   5.030320   5.847147   4.674428   3.298235
    31  O    4.366239   3.470679   7.652519   6.963488   5.467209
    32  H    5.180624   4.153998   8.416242   7.692945   6.185374
    33  H    4.491421   3.823919   7.976324   7.255885   5.796852
    34  C    7.675493   6.713934   9.107931   9.445214   8.655192
    35  H    6.653397   5.945119   7.745984   8.317333   7.696693
    36  H    7.932082   6.937776  10.400868  10.752017   9.839051
    37  H    9.144562   8.186580   9.925353  10.238024   9.556218
    38  C    7.500828   6.399968   8.744275   8.821276   7.910761
    39  H    8.959334   7.752944  10.442195  10.384271   9.396248
    40  H    7.998441   7.028898   7.930937   7.964648   7.260052
    41  C    5.426682   4.253380   7.860559   7.924148   6.821557
    42  H    4.148265   3.203711   6.254460   6.470521   5.471342
    43  H    5.475092   4.326590   8.969587   9.115413   7.968542
    44  C    5.484974   4.185650   7.936879   7.700569   6.429856
    45  O    4.623741   3.328505   7.310308   6.945430   5.568609
    46  N    6.766929   5.453364   8.905505   8.538863   7.267061
    47  H    7.101008   5.795875   9.113763   8.575666   7.251334
    48  H    7.519272   6.212983   9.583619   9.301053   8.095247
    49  Zn   3.078226   2.030059   6.088758   5.686448   4.255560
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209196   0.000000
    13  C    2.213934   1.363553   0.000000
    14  N    1.412777   2.215881   1.348804   0.000000
    15  H    6.805946   8.990189   8.514371   7.171714   0.000000
    16  H    8.312509  10.455412   9.919675   8.592197   1.776119
    17  H    7.099090   9.215284   8.813124   7.527988   1.791560
    18  H    7.410706   9.389397   8.581744   7.290995   2.561339
    19  H    7.642079   9.564658   8.835542   7.599346   3.121228
    20  H    5.443692   7.174481   6.186823   4.969694   4.022574
    21  H    5.512200   7.369251   6.917217   5.770690   3.659292
    22  H    3.371289   4.935692   4.474244   3.482352   5.310460
    23  H    3.082483   4.171000   4.919174   4.440110   7.192084
    24  H    3.047854   4.200587   4.938939   4.426101   7.202564
    25  H    4.168721   4.714038   5.750998   5.526763   8.521709
    26  H    3.321626   2.863894   4.078088   4.317138   9.346013
    27  H    3.345560   2.822294   4.052823   4.325684   9.325422
    28  H    1.078126   3.265646   3.239052   2.187988   5.833917
    29  H    3.192103   1.014966   2.117648   3.189352   9.988345
    30  H    3.264719   2.163222   1.079308   2.168891   9.238846
    31  O    4.596728   4.922479   3.583523   3.264277   7.905973
    32  H    5.332763   5.565619   4.202689   3.967536   8.390970
    33  H    5.019856   5.195639   3.924469   3.743975   8.323331
    34  C    7.589720   9.184785   8.565825   7.535353   6.068704
    35  H    6.630357   8.466840   8.020314   6.876846   4.720271
    36  H    8.636792  10.315987   9.530370   8.428274   5.909702
    37  H    8.632652  10.057461   9.533376   8.623140   7.498739
    38  C    6.923969   8.233787   7.548207   6.675099   6.874895
    39  H    8.450136   9.529751   8.737388   8.002908   8.373068
    40  H    6.535246   7.620601   7.196144   6.496998   7.702814
    41  C    5.610962   7.140585   6.270775   5.209304   5.379942
    42  H    4.208815   6.035240   5.348254   4.128600   4.434760
    43  H    6.655865   8.286619   7.309739   6.181340   4.911194
    44  C    5.305757   6.447560   5.412724   4.557704   6.513822
    45  O    4.438651   5.473193   4.330307   3.492510   6.552334
    46  N    6.283118   7.110907   6.063937   5.439149   7.757172
    47  H    6.381619   6.897805   5.800156   5.386003   8.567862
    48  H    7.108758   8.008569   7.016887   6.362094   7.991604
    49  Zn   3.070518   4.208404   3.061312   2.034514   6.249770
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763674   0.000000
    18  H    2.507699   3.120323   0.000000
    19  H    2.523326   2.566254   1.767759   0.000000
    20  H    4.937707   4.814535   2.790881   3.804214   0.000000
    21  H    4.095120   2.649998   3.875622   2.925060   4.225713
    22  H    6.275364   4.907299   5.413503   4.985536   4.253063
    23  H    8.594020   7.063845   8.572309   8.437935   7.455654
    24  H    8.807416   7.500437   8.712577   8.930614   7.412151
    25  H   10.003884   8.538990  10.085711  10.073383   8.901366
    26  H   10.940036   9.609970  10.453887  10.655381   8.652909
    27  H   10.758333   9.264843  10.326730  10.239155   8.679304
    28  H    7.379270   6.160909   6.674035   6.925316   4.977991
    29  H   11.450782  10.179649  10.395011  10.538580   8.158548
    30  H   10.583444   9.553878   9.051660   9.329085   6.524796
    31  O    8.917932   8.237516   6.902088   7.235163   4.340442
    32  H    9.384960   8.854817   7.231340   7.720233   4.601745
    33  H    9.214698   8.461182   7.230887   7.346605   4.868642
    34  C    7.391093   7.801022   6.425075   8.053243   5.432632
    35  H    6.229590   6.415282   5.722999   7.159713   5.033618
    36  H    6.854979   7.633488   5.695883   7.445739   5.173957
    37  H    8.819442   9.247752   7.993045   9.625567   6.996677
    38  C    8.293163   8.483044   6.983452   8.536675   5.337473
    39  H    9.625523   9.999570   8.112583   9.748198   6.463801
    40  H    9.303376   9.229556   8.251120   9.656145   6.489177
    41  C    6.742733   6.792112   5.096153   6.531690   3.097810
    42  H    6.016478   5.677374   4.737157   5.878501   2.836591
    43  H    5.920504   6.294516   3.980494   5.564383   2.442996
    44  C    7.827597   7.710491   5.922257   7.175424   3.404622
    45  O    7.844757   7.487496   5.896860   6.876600   3.144633
    46  N    9.033009   9.013264   7.068392   8.385767   4.614235
    47  H    9.833617   9.720149   7.794368   9.002208   5.204004
    48  H    9.234148   9.378787   7.331609   8.783405   5.120216
    49  Zn   7.505933   6.747430   5.776456   6.266879   3.194386
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555335   0.000000
    23  H    5.805598   4.386520   0.000000
    24  H    6.650637   5.290030   1.787914   0.000000
    25  H    7.519837   6.116775   1.768858   1.767327   0.000000
    26  H    8.264008   6.273911   3.097344   2.540653   2.493225
    27  H    7.597517   5.533305   2.527716   3.092604   2.490792
    28  H    4.821723   3.060154   2.793842   2.700621   4.048521
    29  H    8.285294   5.822089   4.723425   4.769485   4.998235
    30  H    7.582290   5.138350   5.974143   6.001419   6.775649
    31  O    6.344044   4.512355   7.437499   7.606942   8.722010
    32  H    7.115692   5.423616   8.269511   8.302908   9.486686
    33  H    6.366389   4.513198   7.675424   8.049275   9.023350
    34  C    8.520587   8.462645   9.258656   8.144145   9.902970
    35  H    7.280447   7.381801   7.822809   6.763124   8.485958
    36  H    8.551868   8.863833  10.393603   9.503463  11.256138
    37  H   10.030000   9.871003  10.215759   8.907594  10.631579
    38  C    8.716401   8.196154   8.990594   7.840455   9.593291
    39  H   10.224040   9.686567  10.718993   9.566388  11.300028
    40  H    9.327655   8.500467   8.385228   6.981780   8.664392
    41  C    6.697479   6.210051   7.868837   7.111857   8.837575
    42  H    5.421352   4.839035   6.191915   5.524745   7.231672
    43  H    6.418043   6.428263   8.805936   8.282084   9.966526
    44  C    7.106434   6.140327   7.990917   7.319913   8.963294
    45  O    6.452898   5.164750   7.291689   6.846778   8.376895
    46  N    8.429638   7.377300   9.064102   8.277784   9.905533
    47  H    8.898792   7.612147   9.305209   8.571516  10.117183
    48  H    9.052774   8.191362   9.770788   8.877939  10.552758
    49  Zn   5.138777   3.370214   5.886621   5.868375   7.182697
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.765651   0.000000
    28  H    3.796522   3.852774   0.000000
    29  H    2.915570   2.846869   4.223854   0.000000
    30  H    4.960643   4.927805   4.252219   2.556203   0.000000
    31  O    7.501729   7.326854   5.051838   5.613363   3.222289
    32  H    8.142171   8.103745   5.786126   6.203395   3.700790
    33  H    7.867085   7.484317   5.507895   5.814549   3.502916
    34  C    9.535081  10.482262   7.040941  10.042836   9.006600
    35  H    8.498319   9.343207   5.895553   9.366013   8.652980
    36  H   10.972458  11.732415   8.057274  11.224761   9.885174
    37  H   10.171584  11.312696   8.145403  10.836457   9.951029
    38  C    8.831042   9.846221   6.588184   9.029545   7.867722
    39  H   10.331873  11.387461   8.232777  10.258244   8.869518
    40  H    7.771921   9.032360   6.287339   8.305356   7.600125
    41  C    8.195854   8.843697   5.233371   8.049282   6.601713
    42  H    6.850825   7.382954   3.646405   7.001154   5.921181
    43  H    9.519255   9.962854   6.202158   9.231762   7.578151
    44  C    7.939505   8.547056   5.224776   7.288180   5.530063
    45  O    7.283532   7.690995   4.505358   6.325069   4.405699
    46  N    8.648468   9.388425   6.330949   7.845082   6.004553
    47  H    8.648603   9.362340   6.597347   7.544870   5.571053
    48  H    9.363715  10.197385   7.073864   8.738783   6.989214
    49  Zn   6.253897   6.263345   3.244845   5.130047   3.331267
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977188   0.000000
    33  H    0.976259   1.614958   0.000000
    34  C    8.127354   8.039628   9.025665   0.000000
    35  H    8.014546   8.151857   8.844127   1.862164   0.000000
    36  H    8.396295   8.232812   9.226645   1.889671   3.076508
    37  H    9.361147   9.209926  10.295355   1.597238   2.965520
    38  C    7.162922   6.979472   8.111431   1.624148   2.873822
    39  H    7.956896   7.558663   8.906897   2.790445   4.499846
    40  H    7.684366   7.592806   8.639990   2.859828   3.404359
    41  C    5.329217   5.272540   6.215010   2.820961   3.097692
    42  H    5.093280   5.352472   5.894874   3.686873   2.985538
    43  H    5.640732   5.543451   6.404101   3.444736   3.792419
    44  C    4.188522   3.972405   5.131420   4.106142   4.538922
    45  O    2.936309   2.861996   3.883700   5.239341   5.343085
    46  N    4.798276   4.338874   5.746885   4.407355   5.274014
    47  H    4.482792   3.897000   5.408110   5.396848   6.229211
    48  H    5.787920   5.304333   6.726191   3.905337   5.093087
    49  Zn   2.064187   2.672803   2.777359   6.623597   6.209379
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.933448   0.000000
    38  C    2.942043   2.251548   0.000000
    39  H    3.346225   2.717290   1.840812   0.000000
    40  H    4.606779   2.772956   1.868666   3.038855   0.000000
    41  C    3.286896   4.197945   2.267667   3.553154   3.529785
    42  H    4.450642   5.058894   3.409107   5.041901   3.981591
    43  H    2.923422   4.942410   3.423302   4.259049   5.014266
    44  C    4.554339   5.242194   3.031229   3.865110   3.988539
    45  O    5.687827   6.427935   4.228361   5.144853   4.905326
    46  N    4.840551   5.228642   3.046490   3.243030   3.970290
    47  H    5.849711   6.119952   3.960740   3.985939   4.622533
    48  H    4.257438   4.557300   2.556908   2.308087   3.712549
    49  Zn   7.121570   7.905630   5.833175   7.009974   6.230928
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.740917   0.000000
    43  H    1.668184   2.772365   0.000000
    44  C    1.548717   2.536611   2.553788   0.000000
    45  O    2.507646   2.724992   3.286296   1.304998   0.000000
    46  N    2.501834   3.766035   3.379660   1.343516   2.265056
    47  H    3.445199   4.506431   4.274717   2.061464   2.479264
    48  H    2.659920   4.183559   3.415694   2.051083   3.191475
    49  Zn   3.937254   3.228643   4.529402   3.204077   1.988456
                   46         47         48         49
    46  N    0.000000
    47  H    1.027981   0.000000
    48  H    1.021982   1.776792   0.000000
    49  Zn   4.238461   4.304474   5.170341   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.258980   -4.286560    1.342515
      2          6           0        3.249266   -3.743785   -0.120961
      3          6           0        1.995820   -2.979489   -0.444333
      4          6           0        1.777964   -1.652814   -0.776490
      5          7           0        0.715687   -3.557433   -0.425227
      6          6           0       -0.218855   -2.607214   -0.714125
      7          7           0        0.394685   -1.425403   -0.933843
      8          6           0       -4.178003   -1.181450    3.199522
      9          6           0       -4.843153   -0.220233    2.186792
     10          6           0       -3.934158    0.180006    1.052047
     11          6           0       -2.603927   -0.096117    0.773142
     12          7           0       -4.358080    0.992480   -0.013273
     13          6           0       -3.325853    1.182649   -0.883688
     14          7           0       -2.229506    0.540245   -0.431346
     15          1           0        3.161249   -3.470329    2.076350
     16          1           0        4.205246   -4.802361    1.537501
     17          1           0        2.455145   -5.020042    1.520028
     18          1           0        4.103961   -3.068090   -0.270979
     19          1           0        3.374587   -4.576559   -0.834459
     20          1           0        2.509262   -0.873186   -0.925460
     21          1           0        0.515536   -4.531262   -0.218219
     22          1           0       -1.281023   -2.794877   -0.754016
     23          1           0       -3.873826   -2.121181    2.719464
     24          1           0       -3.301713   -0.721422    3.673401
     25          1           0       -4.887671   -1.432046    3.994639
     26          1           0       -5.186511    0.684229    2.710799
     27          1           0       -5.739136   -0.703957    1.770019
     28          1           0       -1.908308   -0.673590    1.360505
     29          1           0       -5.290939    1.378147   -0.119063
     30          1           0       -3.391731    1.775503   -1.783182
     31          8           0       -0.678756    0.894107   -3.281866
     32          1           0       -0.198210    1.661311   -3.649791
     33          1           0       -1.073994    0.347089   -3.987303
     34          6           0        4.180824    2.432628    3.048325
     35          1           0        3.249092    0.959613    3.703882
     36          1           0        5.704402    1.864169    2.085819
     37          1           0        4.451189    3.648635    4.048025
     38          6           0        3.199459    3.403476    2.192618
     39          1           0        4.215875    4.822892    1.608883
     40          1           0        1.811360    4.016656    3.283078
     41          6           0        2.703605    1.723926    0.751939
     42          1           0        1.517145    0.575088    1.302646
     43          1           0        3.928023    0.901010   -0.026809
     44          6           0        1.915746    2.434063   -0.376558
     45          8           0        0.949257    1.855016   -1.035060
     46          7           0        2.176516    3.721335   -0.659339
     47          1           0        1.587519    4.232617   -1.328978
     48          1           0        2.986445    4.177760   -0.234910
     49         30           0       -0.392279    0.410603   -1.295658
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1961274      0.1501206      0.1213024
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1886.8962296178 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12275 LenP2D=   46894.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000617   -0.000643   -0.000579 Ang=  -0.12 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.28549711     A.U. after   11 cycles
            NFock= 11  Conv=0.73D-08     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12275 LenP2D=   46894.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000257129    0.000067000    0.001735156
      3        6          -0.000076075    0.001029245   -0.001808646
      4        6          -0.000343514    0.000856123   -0.000392909
      5        7           0.000491770   -0.000168629    0.001539756
      6        6           0.000383816   -0.000260544   -0.000585762
      7        7          -0.001830951   -0.000075685   -0.000706362
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001109449    0.001174051   -0.000129893
     10        6          -0.000962762   -0.000387115    0.000450101
     11        6           0.000846616   -0.001364522    0.000340286
     12        7          -0.000127965    0.000808634   -0.000210489
     13        6          -0.000062780   -0.002463130    0.000371701
     14        7           0.000469464    0.002387012   -0.000146393
     15        1          -0.000768753    0.003080720   -0.002468029
     16        1          -0.000201822   -0.000331999   -0.000138533
     17        1          -0.000676364   -0.003064972   -0.000928570
     18        1           0.000907553    0.002876715    0.000795191
     19        1           0.000778235   -0.002311512    0.002468018
     20        1           0.001224198    0.001338147    0.001376160
     21        1          -0.000211134   -0.000967623   -0.000275754
     22        1          -0.000581149   -0.000460565   -0.000340716
     23        1           0.000155212   -0.000819927    0.000242922
     24        1          -0.000183406    0.000365451   -0.000098752
     25        1           0.000075748   -0.000165185   -0.000373190
     26        1          -0.000200789    0.000547998   -0.000101686
     27        1           0.000491263   -0.000666200    0.000262366
     28        1           0.000228023    0.000056015   -0.000648446
     29        1          -0.000078811    0.000286944    0.000115948
     30        1          -0.000093230    0.000397756    0.000665039
     31        8          -0.001590270    0.000018214   -0.000096584
     32        1           0.000003865   -0.000192299   -0.000201877
     33        1           0.000407900    0.000237533   -0.000197133
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.024831295   -0.068520748   -0.031117620
     36        1           0.069987510   -0.010051767    0.031478501
     37        1          -0.023045411    0.074947982   -0.026494893
     38        6          -0.029231361    0.018891114    0.026220376
     39        1           0.027875368    0.063277374    0.023656383
     40        1          -0.062452630    0.014659671   -0.039049673
     41        6           0.001306013    0.031678269   -0.012978842
     42        1          -0.046230808   -0.065281785   -0.025015442
     43        1           0.074200930   -0.029092539    0.033235273
     44        6           0.005419836    0.015979393    0.001111924
     45        8          -0.001612652   -0.001551681    0.003682029
     46        7          -0.005353606   -0.005165055   -0.003709112
     47        1          -0.009403912    0.002051076    0.007062161
     48        1           0.008609780    0.001664142   -0.001092651
     49       30           0.000170586   -0.001504037    0.003407326
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.074947982 RMS     0.018137861

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.086109241 RMS     0.014779762
 Search for a local minimum.
 Step number  69 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   69   64
 ITU=  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01256422 RMS(Int)=  0.00005432
 Iteration  2 RMS(Cart)=  0.00026345 RMS(Int)=  0.00001508
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001508
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625  -0.00014   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25078   0.00118   0.00000   0.00000   0.00000   6.25078
    Z1        3.45363   0.00114   0.00000   0.00000   0.00000   3.45363
    X8        7.77055  -0.00035   0.00000   0.00000   0.00000   7.77055
    Y8        4.32163   0.00054   0.00000   0.00000   0.00000   4.32163
    Z8        4.84353   0.00138   0.00000   0.00000   0.00000   4.84353
   X34       -5.43839  -0.01699   0.00000   0.00000   0.00000  -5.43839
   Y34       -6.71215   0.04209   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.01161   0.00000   0.00000   0.00000   4.72044
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    R2        2.08239  -0.00394   0.00000  -0.00229  -0.00229   2.08010
    R3        2.06965   0.00009   0.00000   0.00005   0.00005   2.06970
    R4        2.08355  -0.00307   0.00000  -0.00178  -0.00178   2.08177
    R5        2.84078   0.00000   0.00000   0.00007   0.00007   2.84085
    R6        2.07833  -0.00294   0.00000  -0.00171  -0.00171   2.07662
    R7        2.08581  -0.00333   0.00000  -0.00193  -0.00193   2.08388
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   R17        2.92266  -0.00190   0.00000  -0.00111  -0.00111   2.92155
   R18        2.07532  -0.00080   0.00000  -0.00046  -0.00046   2.07486
   R19        2.07360  -0.00018   0.00000  -0.00011  -0.00010   2.07350
   R20        2.06892  -0.00026   0.00000  -0.00015  -0.00016   2.06876
   R21        2.84974  -0.00142   0.00000  -0.00084  -0.00084   2.84890
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   R23        2.07911  -0.00027   0.00000  -0.00015  -0.00015   2.07895
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   R30        2.54887  -0.00033   0.00000  -0.00019  -0.00019   2.54868
   R31        2.03960  -0.00077   0.00000  -0.00045  -0.00045   2.03915
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   R48        3.75764  -0.00235   0.00000  -0.00124  -0.00124   3.75640
   R49        1.94260  -0.01154   0.00000  -0.00670  -0.00670   1.93590
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   A11        1.91688   0.00025   0.00000   0.00010   0.00010   1.91698
   A12        1.86202   0.00002   0.00000   0.00003   0.00003   1.86205
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   A16        1.91288   0.00087   0.00000   0.00046   0.00046   1.91334
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   A18        2.13246  -0.00048   0.00000  -0.00025  -0.00025   2.13220
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   A23        2.16646   0.00028   0.00000   0.00012   0.00012   2.16658
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   A26        2.14816   0.00127   0.00000   0.00120   0.00121   2.14937
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   A31        1.90321  -0.00036   0.00000  -0.00021  -0.00021   1.90300
   A32        1.87668   0.00022   0.00000   0.00013   0.00013   1.87681
   A33        1.87546   0.00014   0.00000   0.00008   0.00008   1.87553
   A34        1.98061  -0.00101   0.00000  -0.00058  -0.00058   1.98004
   A35        1.91056   0.00016   0.00000   0.00008   0.00008   1.91064
   A36        1.90184   0.00051   0.00000   0.00030   0.00030   1.90214
   A37        1.90531   0.00032   0.00000   0.00019   0.00019   1.90550
   A38        1.89919   0.00047   0.00000   0.00027   0.00027   1.89946
   A39        1.86262  -0.00042   0.00000  -0.00025  -0.00025   1.86237
   A40        2.31396  -0.00019   0.00000  -0.00007  -0.00006   2.31389
   A41        2.14369  -0.00020   0.00000  -0.00017  -0.00018   2.14351
   A42        1.82554   0.00039   0.00000   0.00024   0.00024   1.82578
   A43        1.91342  -0.00003   0.00000  -0.00005  -0.00005   1.91338
   A44        2.23435   0.00026   0.00000   0.00017   0.00017   2.23452
   A45        2.13500  -0.00021   0.00000  -0.00011  -0.00011   2.13489
   A46        1.91367  -0.00032   0.00000  -0.00019  -0.00019   1.91348
   A47        2.18459  -0.00002   0.00000  -0.00001  -0.00001   2.18458
   A48        2.18492   0.00035   0.00000   0.00020   0.00020   2.18512
   A49        1.91221  -0.00027   0.00000  -0.00014  -0.00014   1.91207
   A50        2.16808   0.00015   0.00000   0.00008   0.00008   2.16815
   A51        2.20275   0.00013   0.00000   0.00007   0.00007   2.20281
   A52        1.85984   0.00025   0.00000   0.00014   0.00014   1.85998
   A53        2.18073   0.00014   0.00000   0.00021   0.00022   2.18095
   A54        2.24195  -0.00038   0.00000  -0.00034  -0.00035   2.24160
   A55        1.94651  -0.00004   0.00000  -0.00002  -0.00002   1.94649
   A56        2.06911   0.00015   0.00000   0.00009   0.00009   2.06919
   A57        2.23984  -0.00006   0.00000  -0.00004  -0.00004   2.23980
   A58        1.92279  -0.00436   0.00000  -0.00253  -0.00254   1.92024
   A59        2.05621  -0.01793   0.00000  -0.01041  -0.01054   2.04567
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   A62        1.98082  -0.00103   0.00000  -0.00060  -0.00062   1.98020
   A63        1.54775   0.04689   0.00000   0.02723   0.02714   1.57489
   A64        1.86958  -0.01221   0.00000  -0.00720  -0.00717   1.86242
   A65        1.91510  -0.01177   0.00000  -0.00692  -0.00688   1.90821
   A66        1.59492   0.04423   0.00000   0.02595   0.02601   1.62093
   A67        1.92004   0.00958   0.00000   0.00561   0.00554   1.92557
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   A74        1.75828  -0.00391   0.00000  -0.00209  -0.00208   1.75620
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   A76        2.14241  -0.00145   0.00000  -0.00021  -0.00020   2.14221
   A77        2.08744  -0.00483   0.00000  -0.00312  -0.00313   2.08431
   A78        2.05181   0.00639   0.00000   0.00340   0.00339   2.05520
   A79        2.09722  -0.00047   0.00000  -0.00027  -0.00027   2.09694
   A80        2.08785   0.00311   0.00000   0.00181   0.00181   2.08966
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   A83        2.02321  -0.00091   0.00000  -0.00077  -0.00076   2.02245
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   A85        1.84266   0.00064   0.00000   0.00054   0.00054   1.84320
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   A88        2.88172  -0.00031   0.00000   0.00003   0.00006   2.88178
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   D83       -2.06914  -0.00004   0.00000  -0.00022  -0.00022  -2.06937
   D84        2.09794  -0.00044   0.00000  -0.00026  -0.00025   2.09769
   D85       -0.04461   0.00038   0.00000   0.00042   0.00042  -0.04419
   D86        0.79875   0.00017   0.00000  -0.00010  -0.00010   0.79864
   D87       -1.31735  -0.00023   0.00000  -0.00014  -0.00013  -1.31749
   D88        2.82328   0.00059   0.00000   0.00054   0.00054   2.82382
   D89        3.13380   0.00067   0.00000   0.00037   0.00042   3.13422
   D90        1.04998   0.00287   0.00000   0.00169   0.00172   1.05170
   D91       -1.03093   0.00120   0.00000   0.00069   0.00073  -1.03020
   D92       -0.97467  -0.00341   0.00000  -0.00200  -0.00202  -0.97669
   D93       -3.05850  -0.00122   0.00000  -0.00068  -0.00071  -3.05921
   D94        1.14378  -0.00288   0.00000  -0.00168  -0.00170   1.14208
   D95        1.05019  -0.00034   0.00000  -0.00022  -0.00022   1.04996
   D96       -1.03364   0.00185   0.00000   0.00110   0.00108  -1.03256
   D97       -3.11454   0.00019   0.00000   0.00011   0.00009  -3.11445
   D98        1.39208  -0.00861   0.00000  -0.00494  -0.00492   1.38715
   D99       -0.94802   0.00609   0.00000   0.00349   0.00348  -0.94454
   D100      -2.98368   0.00015   0.00000   0.00010   0.00012  -2.98356
   D101      -2.96121   0.00109   0.00000   0.00072   0.00071  -2.96051
   D102       0.98188   0.01578   0.00000   0.00914   0.00911   0.99098
   D103      -1.05378   0.00984   0.00000   0.00576   0.00574  -1.04804
   D104      -0.57997  -0.01668   0.00000  -0.00966  -0.00963  -0.58960
   D105      -2.92006  -0.00198   0.00000  -0.00124  -0.00123  -2.92130
   D106       1.32746  -0.00792   0.00000  -0.00462  -0.00459   1.32287
   D107      -2.56249  -0.00281   0.00000  -0.00161  -0.00162  -2.56411
   D108       0.51827  -0.00050   0.00000  -0.00030  -0.00030   0.51796
   D109      -0.46447  -0.00142   0.00000  -0.00083  -0.00083  -0.46530
   D110       2.61629   0.00090   0.00000   0.00048   0.00049   2.61677
   D111       1.50772   0.00041   0.00000   0.00029   0.00029   1.50801
   D112      -1.69471   0.00273   0.00000   0.00161   0.00160  -1.69311
   D113      -0.51240   0.00052   0.00000   0.00001   0.00001  -0.51239
   D114       1.61796   0.00118   0.00000   0.00072   0.00073   1.61869
   D115      -2.63086   0.00147   0.00000   0.00064   0.00064  -2.63022
   D116       2.78892  -0.00053   0.00000  -0.00045  -0.00046   2.78847
   D117      -1.36390   0.00013   0.00000   0.00026   0.00026  -1.36364
   D118       0.67046   0.00042   0.00000   0.00018   0.00017   0.67064
   D119      -3.01779  -0.00333   0.00000  -0.00193  -0.00193  -3.01972
   D120       0.16808  -0.00527   0.00000  -0.00306  -0.00306   0.16502
   D121       0.06610  -0.00138   0.00000  -0.00080  -0.00080   0.06530
   D122      -3.03122  -0.00332   0.00000  -0.00193  -0.00193  -3.03315
         Item               Value     Threshold  Converged?
 Maximum Force            0.086109     0.000450     NO 
 RMS     Force            0.014748     0.000300     NO 
 Maximum Displacement     0.083772     0.001800     NO 
 RMS     Displacement     0.012439     0.001200     NO 
 Predicted change in Energy=-7.741959D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.080369    2.991664    0.300644
      3          6           0       -2.713735    2.675983   -0.240292
      4          6           0       -2.180705    1.526813   -0.799228
      5          7           0       -1.650238    3.593262   -0.228838
      6          6           0       -0.532636    3.003191   -0.741271
      7          7           0       -0.818574    1.734320   -1.100356
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.888436    1.705955    1.359004
     10          6           0        3.994139    1.212481    0.250179
     11          6           0        2.616098    1.122703    0.126135
     12          7           0        4.492740    0.708625   -0.962952
     13          6           0        3.455065    0.342841   -1.768116
     14          7           0        2.287913    0.571277   -1.132054
     15          1           0       -3.654568    2.466156    2.408302
     16          1           0       -5.083134    3.494502    2.177090
     17          1           0       -3.477077    4.212342    2.057978
     18          1           0       -4.726521    2.123290    0.110912
     19          1           0       -4.516434    3.838324   -0.255283
     20          1           0       -2.680904    0.595594   -1.013978
     21          1           0       -1.702630    4.546357    0.116854
     22          1           0        0.423373    3.495075   -0.834250
     23          1           0        3.503323    3.151627    2.267603
     24          1           0        3.461952    1.532290    3.023459
     25          1           0        4.816095    2.625757    3.329821
     26          1           0        5.530049    0.880143    1.700350
     27          1           0        5.557705    2.481077    0.957060
     28          1           0        1.865248    1.388385    0.852502
     29          1           0        5.475645    0.629949   -1.203337
     30          1           0        3.571657   -0.079671   -2.754159
     31          8           0        0.558452    0.162950   -3.871040
     32          1           0        0.267664   -0.655101   -4.319685
     33          1           0        0.697232    0.890490   -4.507220
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.335380   -1.993778    3.307618
     36          1           0       -4.587226   -3.337807    1.781125
     37          1           0       -2.695278   -4.885845    3.310540
     38          6           0       -1.790427   -4.050356    1.422612
     39          1           0       -2.432537   -5.593609    0.706568
     40          1           0       -0.183807   -4.359666    2.276738
     41          6           0       -1.937119   -2.148197    0.223690
     42          1           0       -1.067966   -0.807252    0.846990
     43          1           0       -3.402263   -1.633375   -0.308824
     44          6           0       -1.129014   -2.439312   -1.060695
     45          8           0       -0.450264   -1.521724   -1.689401
     46          7           0       -1.058461   -3.698155   -1.524995
     47          1           0       -0.441266   -3.922698   -2.311200
     48          1           0       -1.649835   -4.421810   -1.116471
     49         30           0        0.395394    0.272758   -1.816114
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.559420   0.000000
     3  C    2.548199   1.503314   0.000000
     4  C    3.689384   2.638983   1.384602   0.000000
     5  N    3.182359   2.558868   1.404478   2.208382   0.000000
     6  C    4.375938   3.697584   2.261689   2.213409   1.363747
     7  N    4.644241   3.766035   2.284311   1.410368   2.215147
     8  C    8.270362   8.528199   7.389244   7.175025   6.534887
     9  C    9.104799   9.122096   7.828902   7.393431   6.988379
    10  C    8.472385   8.268356   6.883166   6.271264   6.144637
    11  C    7.229639   6.954577   5.563638   4.901930   4.942802
    12  N    9.366312   8.961425   7.505066   6.725407   6.826143
    13  C    8.844632   8.250987   6.769926   5.839729   6.244896
    14  N    7.521331   6.961746   5.499228   4.581743   5.045516
    15  H    1.100740   2.213524   2.818553   3.652792   3.498887
    16  H    1.095239   2.186192   3.482493   4.599387   4.193211
    17  H    1.101625   2.223115   2.867949   4.129924   2.991676
    18  H    2.188928   1.098901   2.116629   2.768632   3.426334
    19  H    2.196868   1.102742   2.144991   3.330854   2.876775
    20  H    4.163896   3.070486   2.219839   1.078650   3.265690
    21  H    3.166663   2.846839   2.155966   3.191459   1.015203
    22  H    5.219179   4.671734   3.296232   3.264430   2.162413
    23  H    7.579811   7.836256   6.720684   6.659854   5.743383
    24  H    7.822642   8.150466   7.078080   6.815610   6.399963
    25  H    9.030178   9.405152   8.333461   8.198289   7.444030
    26  H    9.895391   9.938704   8.657431   8.131531   7.914500
    27  H    9.694419   9.673885   8.359926   7.992381   7.389030
    28  H    6.306204   6.182671   4.880492   4.372312   4.288289
    29  H   10.359809   9.957763   8.495861   7.719285   7.778758
    30  H    9.525819   8.793089   7.308851   6.284283   6.865557
    31  O    7.982080   6.850053   5.495897   4.335797   5.469094
    32  H    8.499412   7.317904   6.051967   4.811328   6.201771
    33  H    8.283968   7.096194   5.747118   4.736733   5.578544
    34  C    6.993358   7.006610   6.805264   6.095155   7.745710
    35  H    5.768749   6.077953   5.876860   5.411532   6.647628
    36  H    6.666454   6.520040   6.615267   6.009500   7.791377
    37  H    8.438169   8.545940   8.354040   7.633948   9.247408
    38  C    7.711451   7.489505   6.990091   6.016120   7.821242
    39  H    9.118479   8.751401   8.328370   7.282256   9.267447
    40  H    8.604211   8.551620   7.889001   6.935403   8.466251
    41  C    6.070878   5.569345   4.908270   3.822485   5.766405
    42  H    5.182640   4.879018   4.002956   3.065302   4.567380
    43  H    5.423515   4.714049   4.364553   3.423373   5.513050
    44  C    7.069231   6.329236   5.417623   4.111516   6.111923
    45  O    6.981295   6.124427   4.984372   3.616685   5.453097
    46  N    8.327337   7.564295   6.709696   5.393186   7.429332
    47  H    9.084028   8.238519   7.279791   5.916830   7.892243
    48  H    8.615848   7.929395   7.230369   5.980684   8.064073
    49  Zn   6.508225   5.648501   4.233839   3.040230   4.210677
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349347   0.000000
     8  C    5.744950   6.167389   0.000000
     9  C    5.956678   6.214437   1.546019   0.000000
    10  C    4.968029   5.025780   2.553001   1.507573   0.000000
    11  C    3.768707   3.698017   3.087362   2.650220   1.386522
    12  N    5.528886   5.411191   3.881864   2.557874   1.405048
    13  C    4.902411   4.543799   4.792728   3.700204   2.262827
    14  N    3.744652   3.317218   4.463712   3.775657   2.287557
    15  H    4.467066   4.570463   7.770176   8.640710   8.045615
    16  H    5.428190   5.659184   9.282118  10.163679   9.556018
    17  H    4.238817   4.814904   7.845793   8.760842   8.251446
    18  H    4.369109   4.109808   9.173839   9.704603   8.769201
    19  H    4.099302   4.337644   9.208687   9.777756   8.920784
    20  H    3.238201   2.184589   7.861261   8.009922   6.821645
    21  H    2.118165   3.189155   6.700675   7.283747   6.601945
    22  H    1.079142   2.171060   5.158246   5.286597   4.374539
    23  H    5.036301   5.659568   1.097968   2.198650   2.840983
    24  H    5.682735   5.947232   1.097247   2.198961   2.841932
    25  H    6.732398   7.222924   1.094741   2.176095   3.486711
    26  H    6.872045   6.991323   2.175814   1.100068   2.138332
    27  H    6.344225   6.741480   2.169583   1.100134   2.133953
    28  H    3.301146   3.337099   2.963328   3.081730   2.219439
    29  H    6.476513   6.391200   4.334856   2.840456   2.155670
    30  H    5.513708   5.029886   5.845147   4.673380   3.297605
    31  O    4.364962   3.470172   7.650937   6.962973   5.467166
    32  H    5.179636   4.153712   8.414679   7.692440   6.185316
    33  H    4.489817   3.823145   7.974949   7.255602   5.797079
    34  C    7.678679   6.718095   9.107931   9.447644   8.658898
    35  H    6.679303   5.969058   7.774784   8.346774   7.725984
    36  H    7.937911   6.944936  10.388713  10.742714   9.833043
    37  H    9.128586   8.173409   9.916958  10.235871   9.555297
    38  C    7.484447   6.385322   8.734998   8.817390   7.907797
    39  H    8.922490   7.718056  10.410577  10.358859   9.371943
    40  H    7.965032   6.996025   7.919145   7.960003   7.253344
    41  C    5.425912   4.251844   7.857144   7.920330   6.817233
    42  H    4.162766   3.211532   6.273023   6.485144   5.482737
    43  H    5.469873   4.317793   8.948775   9.092220   7.944692
    44  C    5.484390   4.185349   7.933292   7.697265   6.426560
    45  O    4.623915   3.329331   7.307772   6.943515   5.566917
    46  N    6.767477   5.454323   8.903201   8.537414   7.265972
    47  H    7.102180   5.797444   9.113180   8.576588   7.252830
    48  H    7.517949   6.212020   9.578347   9.296584   8.091194
    49  Zn   3.077628   2.030318   6.086650   5.685319   4.254834
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208926   0.000000
    13  C    2.213648   1.363399   0.000000
    14  N    1.412380   2.215564   1.348703   0.000000
    15  H    6.806938   8.990712   8.514565   7.172013   0.000000
    16  H    8.313243  10.455541   9.919600   8.592323   1.775318
    17  H    7.099624   9.215206   8.812866   7.527866   1.789803
    18  H    7.410497   9.388782   8.581323   7.290816   2.558250
    19  H    7.641537   9.563526   8.834697   7.598781   3.117746
    20  H    5.443890   7.174716   6.187304   4.970279   4.019829
    21  H    5.511161   7.367277   6.915524   5.769356   3.658966
    22  H    3.370242   4.933620   4.472118   3.480487   5.310595
    23  H    3.080517   4.169375   4.917177   4.437691   7.192015
    24  H    3.045934   4.199097   4.937005   4.423822   7.203845
    25  H    4.166865   4.712520   5.749179   5.524575   8.522137
    26  H    3.320858   2.863321   4.077316   4.316174   9.347397
    27  H    3.344947   2.821733   4.052126   4.324729   9.325895
    28  H    1.077947   3.265219   3.238567   2.187413   5.835279
    29  H    3.191757   1.014927   2.117581   3.189068   9.988813
    30  H    3.264183   2.162922   1.079070   2.168630   9.238537
    31  O    4.597004   4.922739   3.583995   3.264936   7.904710
    32  H    5.333015   5.565849   4.203085   3.968173   8.389991
    33  H    5.020354   5.196229   3.925335   3.744851   8.321379
    34  C    7.593504   9.189995   8.571731   7.540756   6.068647
    35  H    6.659686   8.494938   8.046870   6.903987   4.737092
    36  H    8.632672  10.312583   9.530096   8.428232   5.911784
    37  H    8.628662  10.061234   9.537224   8.622588   7.469016
    38  C    6.918009   8.235108   7.549577   6.672231   6.849199
    39  H    8.422260   9.511304   8.719481   7.979285   8.327609
    40  H    6.520808   7.619269   7.191371   6.484093   7.658678
    41  C    5.607146   7.135309   6.264839   5.204274   5.386503
    42  H    4.220982   6.041128   5.349701   4.132660   4.454594
    43  H    6.633689   8.260988   7.284086   6.157621   4.924691
    44  C    5.303054   6.443848   5.408753   4.554572   6.517359
    45  O    4.437538   5.471332   4.328325   3.491261   6.554534
    46  N    6.282459   7.109953   6.063058   5.438811   7.759467
    47  H    6.383115   6.900098   5.802686   5.388378   8.568341
    48  H    7.105202   8.004759   7.013313   6.359011   7.992938
    49  Zn   3.070222   4.207863   3.060850   2.034374   6.249710
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763208   0.000000
    18  H    2.505292   3.117100   0.000000
    19  H    2.521071   2.563460   1.766232   0.000000
    20  H    4.935310   4.811618   2.789943   3.802642   0.000000
    21  H    4.096191   2.651073   3.874946   2.925285   4.224255
    22  H    6.276128   4.908458   5.412627   4.985451   4.251567
    23  H    8.593777   7.063642   8.569664   8.435225   7.452969
    24  H    8.808241   7.500997   8.711102   8.928751   7.410329
    25  H   10.003912   8.538826  10.083421  10.070720   8.899166
    26  H   10.940832   9.610399  10.453180  10.653974   8.652647
    27  H   10.758390   9.264804  10.325178  10.237196   8.678405
    28  H    7.380398   6.161846   6.673940   6.924974   4.977928
    29  H   11.450797  10.179437  10.394302  10.537273   8.158819
    30  H   10.582879   9.553150   9.051045   9.328037   6.525238
    31  O    8.916648   8.236281   6.901436   7.234400   4.340900
    32  H    9.383940   8.853794   7.231288   7.719963   4.602824
    33  H    9.212682   8.459396   7.229387   7.345136   4.868420
    34  C    7.390408   7.799764   6.428329   8.054863   5.438223
    35  H    6.240950   6.432806   5.734696   7.173888   5.049795
    36  H    6.861716   7.636349   5.712495   7.459814   5.188286
    37  H    8.787308   9.217219   7.968159   9.599106   6.981965
    38  C    8.266561   8.456988   6.960971   8.513384   5.321162
    39  H    9.580285   9.953594   8.072651   9.707169   6.428701
    40  H    9.257500   9.185467   8.207057   9.611963   6.451272
    41  C    6.749313   6.796509   5.102851   6.536108   3.100553
    42  H    6.032895   5.697949   4.744988   5.889678   2.834210
    43  H    5.941398   6.307119   4.005293   5.584239   2.446610
    44  C    7.831248   7.712587   5.927230   7.178580   3.408987
    45  O    7.847022   7.488922   5.900307   6.878993   3.148807
    46  N    9.035360   9.014619   7.072487   8.388579   4.618413
    47  H    9.833948   9.720326   7.796410   9.003735   5.207084
    48  H    9.235967   9.378940   7.335585   8.785719   5.123276
    49  Zn   7.505969   6.747217   5.776843   6.267018   3.195505
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555324   0.000000
    23  H    5.802839   4.384694   0.000000
    24  H    6.648749   5.288422   1.787535   0.000000
    25  H    7.517023   6.114835   1.768676   1.767267   0.000000
    26  H    8.261975   6.272177   3.096617   2.540263   2.492403
    27  H    7.594985   5.531578   2.527380   3.092311   2.490163
    28  H    4.821174   3.059784   2.791921   2.698745   4.046690
    29  H    8.283042   5.819847   4.721900   4.768121   4.996776
    30  H    7.580300   5.135810   5.971939   5.999277   6.773683
    31  O    6.342716   4.510365   7.435550   7.605230   8.720398
    32  H    7.114780   5.421850   8.267590   8.301200   9.485104
    33  H    6.364492   4.511050   7.673664   8.047777   9.021940
    34  C    8.522490   8.465333   9.257982   8.143629   9.902163
    35  H    7.304431   7.409001   7.851578   6.791388   8.513765
    36  H    8.558664   8.867613  10.382986   9.489494  11.242109
    37  H   10.007568   9.856221  10.203496   8.898671  10.622866
    38  C    8.695756   8.180945   8.978104   7.830461   9.584052
    39  H   10.183292   9.650622  10.684119   9.533698  11.268634
    40  H    9.289197   8.470175   8.367469   6.968808   8.654718
    41  C    6.699511   6.207872   7.865375   7.108773   8.834285
    42  H    5.440314   4.853934   6.211887   5.543521   7.250668
    43  H    6.423320   6.419700   8.787567   8.260931   9.945922
    44  C    7.107406   6.138251   7.987159   7.316481   8.959681
    45  O    6.453881   5.163603   7.288960   6.844230   8.374290
    46  N    8.431049   7.376687   9.061632   8.275271   9.903106
    47  H    8.900077   7.612643   9.304370   8.570332  10.116483
    48  H    9.052729   8.188706   9.765447   8.872468  10.547321
    49  Zn   5.138260   3.368704   5.884204   5.866145   7.180519
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.765286   0.000000
    28  H    3.795777   3.852161   0.000000
    29  H    2.914954   2.846177   4.223347   0.000000
    30  H    4.959758   4.926963   4.251473   2.556126   0.000000
    31  O    7.501436   7.326445   5.051857   5.613690   3.222684
    32  H    8.141898   8.103344   5.786159   6.203712   3.701130
    33  H    7.867030   7.484151   5.508066   5.815217   3.503819
    34  C    9.537950  10.484767   7.043528  10.048323   9.013189
    35  H    8.526881   9.372846   5.925529   9.393869   8.677674
    36  H   10.961610  11.724254   8.051935  11.221029   9.886942
    37  H   10.173266  11.310267   8.136726  10.842650   9.957628
    38  C    8.830420   9.842327   6.577909   9.033087   7.871702
    39  H   10.310181  11.362538   8.200030  10.243034   8.856098
    40  H    7.774057   9.027861   6.266352   8.308826   7.598144
    41  C    8.192067   8.839705   5.230756   8.043853   6.594922
    42  H    6.863624   7.397617   3.663959   7.006299   5.918086
    43  H    9.494248   9.940433   6.182749   9.205435   7.551769
    44  C    7.936326   8.543640   5.222757   7.284383   5.525580
    45  O    7.281725   7.689075   4.504620   6.323160   4.403303
    46  N    8.647088   9.387074   6.330360   7.844137   6.003520
    47  H    8.649649   9.363627   6.598229   7.547436   5.573923
    48  H    9.359270  10.193038   7.070434   8.735004   6.985712
    49  Zn   6.252929   6.262318   3.244473   5.129525   3.330583
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977266   0.000000
    33  H    0.976371   1.615101   0.000000
    34  C    8.134654   8.047738   9.032650   0.000000
    35  H    8.034854   8.169678   8.864956   1.837841   0.000000
    36  H    8.407156   8.245408   9.238360   1.865895   3.034371
    37  H    9.362275   9.214041  10.295269   1.572582   2.914376
    38  C    7.161839   6.981222   8.109459   1.608519   2.842487
    39  H    7.939677   7.546069   8.889465   2.752432   4.442261
    40  H    7.668128   7.578946   8.623368   2.821240   3.359972
    41  C    5.323165   5.266180   6.209262   2.833320   3.113370
    42  H    5.083929   5.338688   5.887769   3.678942   3.011457
    43  H    5.621693   5.523801   6.387667   3.440024   3.787715
    44  C    4.185374   3.969274   5.128479   4.118294   4.553677
    45  O    2.935164   2.860918   3.882736   5.248702   5.361594
    46  N    4.798590   4.339248   5.747329   4.417661   5.281058
    47  H    4.486096   3.900485   5.411605   5.403929   6.235344
    48  H    5.786554   5.303346   6.725061   3.915205   5.092925
    49  Zn   2.064308   2.673033   2.777545   6.629747   6.232731
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.883574   0.000000
    38  C    2.908324   2.254123   0.000000
    39  H    3.299394   2.711205   1.818421   0.000000
    40  H    4.547520   2.766424   1.845652   3.007464   0.000000
    41  C    3.296035   4.195017   2.253251   3.514182   3.489944
    42  H    4.434130   5.035092   3.372093   4.979055   3.930085
    43  H    2.945695   4.917132   3.381965   4.201767   4.947349
    44  C    4.565355   5.248467   3.033108   3.843433   3.964800
    45  O    5.697119   6.430926   4.227841   5.123506   4.884176
    46  N    4.848966   5.241391   3.057484   3.234301   3.956741
    47  H    5.854759   6.132877   3.972138   3.982966   4.615886
    48  H    4.266075   4.572386   2.569959   2.304171   3.696887
    49  Zn   7.127609   7.902279   5.827217   6.983936   6.208564
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.715244   0.000000
    43  H    1.641725   2.732641   0.000000
    44  C    1.545129   2.511296   2.526361   0.000000
    45  O    2.502623   2.706530   3.260790   1.303050   0.000000
    46  N    2.496459   3.739482   3.351984   1.343592   2.265785
    47  H    3.436873   4.480281   4.244763   2.058445   2.480200
    48  H    2.654785   4.154370   3.390969   2.050528   3.190254
    49  Zn   3.932230   3.224897   4.508598   3.201530   1.987802
                   46         47         48         49
    46  N    0.000000
    47  H    1.024435   0.000000
    48  H    1.019947   1.771194   0.000000
    49  Zn   4.238701   4.306618   5.168310   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.266660   -4.282518    1.334283
      2          6           0        3.253398   -3.739377   -0.127432
      3          6           0        1.998582   -2.976414   -0.448801
      4          6           0        1.779272   -1.649928   -0.779647
      5          7           0        0.719005   -3.555062   -0.428576
      6          6           0       -0.216369   -2.605207   -0.716077
      7          7           0        0.396024   -1.423009   -0.935439
      8          6           0       -4.171960   -1.187503    3.201558
      9          6           0       -4.840167   -0.227468    2.190614
     10          6           0       -3.933063    0.174800    1.055661
     11          6           0       -2.602951   -0.098819    0.775701
     12          7           0       -4.359466    0.986863   -0.008714
     13          6           0       -3.328375    1.179269   -0.879741
     14          7           0       -2.230796    0.538336   -0.428605
     15          1           0        3.169121   -3.467540    2.067719
     16          1           0        4.214043   -4.797102    1.527202
     17          1           0        2.464579   -5.016331    1.512504
     18          1           0        4.106521   -3.063295   -0.278023
     19          1           0        3.378674   -4.571020   -0.840676
     20          1           0        2.509473   -0.870092   -0.928470
     21          1           0        0.519861   -4.528881   -0.222044
     22          1           0       -1.278272   -2.793310   -0.755139
     23          1           0       -3.866449   -2.126125    2.720742
     24          1           0       -3.296010   -0.726140    3.674640
     25          1           0       -4.880239   -1.439846    3.997248
     26          1           0       -5.184707    0.675874    2.715413
     27          1           0       -5.735715   -0.712489    1.774631
     28          1           0       -1.905896   -0.675289    1.362018
     29          1           0       -5.293117    1.370802   -0.113417
     30          1           0       -3.395933    1.772245   -1.778745
     31          8           0       -0.682864    0.895736   -3.280969
     32          1           0       -0.203975    1.664000   -3.649052
     33          1           0       -1.077553    0.348088   -3.986377
     34          6           0        4.183722    2.433961    3.053288
     35          1           0        3.278827    0.974833    3.708854
     36          1           0        5.693921    1.877818    2.109059
     37          1           0        4.462257    3.615843    4.052580
     38          6           0        3.205325    3.380356    2.196310
     39          1           0        4.208393    4.782746    1.618546
     40          1           0        1.831750    3.976106    3.275572
     41          6           0        2.696513    1.732815    0.745842
     42          1           0        1.528277    0.599652    1.287349
     43          1           0        3.901298    0.928858   -0.027080
     44          6           0        1.907484    2.439990   -0.378775
     45          8           0        0.943322    1.859503   -1.035560
     46          7           0        2.168602    3.727834   -0.658978
     47          1           0        1.582241    4.238318   -1.326101
     48          1           0        2.975455    4.184432   -0.233775
     49         30           0       -0.394417    0.412248   -1.294916
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1962703      0.1500927      0.1213799
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1887.7206299095 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12275 LenP2D=   46899.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000685   -0.000506   -0.000493 Ang=  -0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.31853573     A.U. after   11 cycles
            NFock= 11  Conv=0.64D-08     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12275 LenP2D=   46899.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000143732   -0.000031378    0.001525448
      3        6          -0.000207830    0.001045768   -0.001705078
      4        6          -0.000301887    0.000791449   -0.000378467
      5        7           0.000557622   -0.000292348    0.001422023
      6        6           0.000407381   -0.000058167   -0.000474668
      7        7          -0.001738040   -0.000244763   -0.000752069
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.001019140    0.001153494   -0.000171664
     10        6          -0.000649957   -0.000365587    0.000474722
     11        6           0.000625986   -0.001289402    0.000418259
     12        7          -0.000083897    0.000769097   -0.000255110
     13        6          -0.000040453   -0.002426110    0.000325158
     14        7           0.000230101    0.002219139   -0.000351710
     15        1          -0.000523366    0.002519225   -0.001982577
     16        1          -0.000161485   -0.000318400   -0.000117868
     17        1          -0.000410809   -0.002555644   -0.000737987
     18        1           0.000610024    0.002394118    0.000608320
     19        1           0.000555446   -0.001849217    0.002070176
     20        1           0.000981111    0.000985115    0.001259793
     21        1          -0.000196197   -0.000697859   -0.000197016
     22        1          -0.000454843   -0.000362241   -0.000336896
     23        1           0.000079663   -0.000676730    0.000209846
     24        1          -0.000185122    0.000328649   -0.000072605
     25        1           0.000064416   -0.000130875   -0.000298816
     26        1          -0.000141783    0.000454057   -0.000068927
     27        1           0.000505687   -0.000614935    0.000236755
     28        1           0.000157352    0.000096170   -0.000544910
     29        1          -0.000046765    0.000273366    0.000101913
     30        1          -0.000078314    0.000328557    0.000509116
     31        8          -0.001605784    0.000050015   -0.000155346
     32        1           0.000040675   -0.000133632   -0.000181694
     33        1           0.000396248    0.000155435   -0.000137438
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.024958081   -0.069821521   -0.032431374
     36        1           0.071721628   -0.009867664    0.031837264
     37        1          -0.022262599    0.076135713   -0.028591944
     38        6          -0.025256975    0.016223237    0.022739070
     39        1           0.028904345    0.064390500    0.024060512
     40        1          -0.063665966    0.014469419   -0.040230654
     41        6          -0.000241825    0.032762342   -0.010423160
     42        1          -0.047377962   -0.066447908   -0.025049479
     43        1           0.074957280   -0.029313606    0.034426267
     44        6           0.004927633    0.012994715    0.002105745
     45        8          -0.000972442   -0.000794084    0.002845082
     46        7          -0.005508668   -0.003182243   -0.002769638
     47        1          -0.007584239    0.001370012    0.004790734
     48        1           0.007487632    0.000707285   -0.000231797
     49       30           0.000299483   -0.001282681    0.003215030
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.076135713 RMS     0.018329300

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.087253957 RMS     0.014812836
 Search for a local minimum.
 Step number  70 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   70   64
 ITU=  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01152438 RMS(Int)=  0.00004800
 Iteration  2 RMS(Cart)=  0.00022718 RMS(Int)=  0.00001308
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001308
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625   0.00026   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25078   0.00093   0.00000   0.00000   0.00000   6.25078
    Z1        3.45363   0.00105   0.00000   0.00000   0.00000   3.45363
    X8        7.77055  -0.00034   0.00000   0.00000   0.00000   7.77055
    Y8        4.32163   0.00053   0.00000   0.00000   0.00000   4.32163
    Z8        4.84353   0.00115   0.00000   0.00000   0.00000   4.84353
   X34       -5.43839  -0.01194   0.00000   0.00000   0.00000  -5.43839
   Y34       -6.71215   0.03840   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.01567   0.00000   0.00000   0.00000   4.72044
    R1        2.94688  -0.00409   0.00000  -0.00233  -0.00233   2.94455
    R2        2.08010  -0.00317   0.00000  -0.00181  -0.00181   2.07828
    R3        2.06970   0.00006   0.00000   0.00003   0.00003   2.06974
    R4        2.08177  -0.00247   0.00000  -0.00142  -0.00142   2.08035
    R5        2.84085  -0.00001   0.00000   0.00005   0.00005   2.84090
    R6        2.07662  -0.00236   0.00000  -0.00135  -0.00135   2.07527
    R7        2.08388  -0.00268   0.00000  -0.00154  -0.00154   2.08234
    R8        2.61652  -0.00090   0.00000  -0.00035  -0.00035   2.61617
    R9        2.65408  -0.00037   0.00000  -0.00027  -0.00027   2.65381
   R10        2.66521  -0.00086   0.00000  -0.00040  -0.00040   2.66481
   R11        2.03835  -0.00156   0.00000  -0.00089  -0.00089   2.03746
   R12        2.57711   0.00017   0.00000   0.00003   0.00002   2.57713
   R13        1.91846  -0.00071   0.00000  -0.00041  -0.00041   1.91805
   R14        2.54990  -0.00050   0.00000  -0.00028  -0.00028   2.54962
   R15        2.03928  -0.00054   0.00000  -0.00031  -0.00031   2.03897
   R16        3.83674   0.00058   0.00000   0.00045   0.00045   3.83719
   R17        2.92155  -0.00155   0.00000  -0.00090  -0.00090   2.92066
   R18        2.07486  -0.00063   0.00000  -0.00036  -0.00036   2.07449
   R19        2.07350  -0.00015   0.00000  -0.00008  -0.00008   2.07342
   R20        2.06876  -0.00021   0.00000  -0.00012  -0.00012   2.06864
   R21        2.84890  -0.00116   0.00000  -0.00067  -0.00067   2.84823
   R22        2.07883  -0.00044   0.00000  -0.00025  -0.00025   2.07857
   R23        2.07895  -0.00021   0.00000  -0.00012  -0.00012   2.07883
   R24        2.62015  -0.00100   0.00000  -0.00053  -0.00053   2.61962
   R25        2.65516  -0.00042   0.00000  -0.00027  -0.00027   2.65489
   R26        2.66901  -0.00101   0.00000  -0.00056  -0.00056   2.66845
   R27        2.03703  -0.00045   0.00000  -0.00026  -0.00026   2.03677
   R28        2.57645  -0.00026   0.00000  -0.00019  -0.00019   2.57626
   R29        1.91793  -0.00009   0.00000  -0.00005  -0.00005   1.91788
   R30        2.54868  -0.00018   0.00000  -0.00010  -0.00010   2.54858
   R31        2.03915  -0.00060   0.00000  -0.00035  -0.00035   2.03880
   R32        3.84441  -0.00050   0.00000  -0.00027  -0.00027   3.84414
   R33        1.84676   0.00018   0.00000   0.00010   0.00010   1.84687
   R34        1.84507   0.00026   0.00000   0.00015   0.00015   1.84522
   R35        3.90098   0.00038   0.00000   0.00022   0.00022   3.90119
   R36        3.47302  -0.08085   0.00000  -0.04633  -0.04633   3.42669
   R37        3.52603  -0.07907   0.00000  -0.04531  -0.04531   3.48072
   R38        2.97175  -0.08194   0.00000  -0.04696  -0.04696   2.92479
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   R44        3.10241  -0.08725   0.00000  -0.05000  -0.05000   3.05241
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   R46        2.46241  -0.00499   0.00000  -0.00276  -0.00276   2.45965
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   R49        1.93590  -0.00855   0.00000  -0.00490  -0.00490   1.93100
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    A5        1.89745  -0.00008   0.00000  -0.00005  -0.00005   1.89740
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    A7        1.96519   0.00078   0.00000   0.00056   0.00056   1.96574
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    A9        1.92051  -0.00045   0.00000  -0.00035  -0.00035   1.92016
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   A12        1.86205  -0.00001   0.00000   0.00001   0.00001   1.86206
   A13        2.30434  -0.00099   0.00000  -0.00038  -0.00038   2.30396
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   A16        1.91334   0.00070   0.00000   0.00036   0.00036   1.91370
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   A18        2.13220  -0.00036   0.00000  -0.00018  -0.00018   2.13202
   A19        1.91229  -0.00012   0.00000  -0.00005  -0.00005   1.91224
   A20        2.18567  -0.00017   0.00000  -0.00010  -0.00010   2.18556
   A21        2.18518   0.00029   0.00000   0.00016   0.00016   2.18534
   A22        1.91051   0.00002   0.00000   0.00009   0.00009   1.91060
   A23        2.16658   0.00025   0.00000   0.00011   0.00011   2.16668
   A24        2.20610  -0.00027   0.00000  -0.00020  -0.00020   2.20591
   A25        1.86105  -0.00031   0.00000  -0.00023  -0.00023   1.86082
   A26        2.14937   0.00135   0.00000   0.00117   0.00118   2.15054
   A27        2.27057  -0.00105   0.00000  -0.00095  -0.00095   2.26962
   A28        1.94417   0.00012   0.00000   0.00007   0.00007   1.94424
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   A30        1.91641  -0.00039   0.00000  -0.00023  -0.00022   1.91619
   A31        1.90300  -0.00035   0.00000  -0.00020  -0.00020   1.90280
   A32        1.87681   0.00017   0.00000   0.00010   0.00010   1.87691
   A33        1.87553   0.00010   0.00000   0.00006   0.00006   1.87559
   A34        1.98004  -0.00090   0.00000  -0.00049  -0.00048   1.97955
   A35        1.91064   0.00013   0.00000   0.00006   0.00006   1.91071
   A36        1.90214   0.00048   0.00000   0.00027   0.00027   1.90241
   A37        1.90550   0.00028   0.00000   0.00016   0.00015   1.90565
   A38        1.89946   0.00043   0.00000   0.00024   0.00024   1.89970
   A39        1.86237  -0.00040   0.00000  -0.00023  -0.00023   1.86215
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   A41        2.14351  -0.00010   0.00000  -0.00012  -0.00013   2.14338
   A42        1.82578   0.00031   0.00000   0.00019   0.00019   1.82597
   A43        1.91338  -0.00003   0.00000  -0.00004  -0.00004   1.91333
   A44        2.23452   0.00023   0.00000   0.00015   0.00015   2.23466
   A45        2.13489  -0.00019   0.00000  -0.00010  -0.00009   2.13480
   A46        1.91348  -0.00024   0.00000  -0.00014  -0.00014   1.91334
   A47        2.18458  -0.00005   0.00000  -0.00003  -0.00003   2.18455
   A48        2.18512   0.00030   0.00000   0.00017   0.00017   2.18529
   A49        1.91207  -0.00026   0.00000  -0.00012  -0.00012   1.91195
   A50        2.16815   0.00014   0.00000   0.00007   0.00007   2.16822
   A51        2.20281   0.00012   0.00000   0.00006   0.00006   2.20287
   A52        1.85998   0.00023   0.00000   0.00013   0.00012   1.86010
   A53        2.18095   0.00013   0.00000   0.00021   0.00022   2.18116
   A54        2.24160  -0.00034   0.00000  -0.00033  -0.00033   2.24126
   A55        1.94649  -0.00006   0.00000  -0.00003  -0.00003   1.94646
   A56        2.06919   0.00016   0.00000   0.00009   0.00009   2.06929
   A57        2.23980  -0.00006   0.00000  -0.00003  -0.00003   2.23977
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   A59        2.04567  -0.01765   0.00000  -0.01011  -0.01022   2.03545
   A60        1.93658   0.00306   0.00000   0.00175   0.00172   1.93830
   A61        1.98473  -0.01654   0.00000  -0.00948  -0.00954   1.97519
   A62        1.98020  -0.00107   0.00000  -0.00061  -0.00063   1.97957
   A63        1.57489   0.04468   0.00000   0.02560   0.02553   1.60042
   A64        1.86242  -0.01032   0.00000  -0.00602  -0.00599   1.85643
   A65        1.90821  -0.01011   0.00000  -0.00586  -0.00583   1.90238
   A66        1.62093   0.04073   0.00000   0.02359   0.02364   1.64456
   A67        1.92557   0.00854   0.00000   0.00494   0.00487   1.93045
   A68        2.07594  -0.01215   0.00000  -0.00701  -0.00704   2.06890
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   D89        3.13422   0.00123   0.00000   0.00069   0.00072   3.13494
   D90        1.05170   0.00244   0.00000   0.00142   0.00145   1.05314
   D91       -1.03020   0.00128   0.00000   0.00073   0.00076  -1.02943
   D92       -0.97669  -0.00296   0.00000  -0.00171  -0.00173  -0.97842
   D93       -3.05921  -0.00175   0.00000  -0.00098  -0.00100  -3.06022
   D94        1.14208  -0.00291   0.00000  -0.00167  -0.00169   1.14039
   D95        1.04996   0.00010   0.00000   0.00004   0.00003   1.05000
   D96       -1.03256   0.00131   0.00000   0.00077   0.00076  -1.03180
   D97       -3.11445   0.00015   0.00000   0.00008   0.00007  -3.11438
   D98        1.38715  -0.00871   0.00000  -0.00493  -0.00492   1.38224
   D99       -0.94454   0.00607   0.00000   0.00344   0.00343  -0.94111
   D100      -2.98356   0.00014   0.00000   0.00011   0.00012  -2.98344
   D101      -2.96051   0.00086   0.00000   0.00057   0.00056  -2.95995
   D102       0.99098   0.01563   0.00000   0.00894   0.00890   0.99988
   D103      -1.04804   0.00971   0.00000   0.00561   0.00560  -1.04244
   D104      -0.58960  -0.01658   0.00000  -0.00948  -0.00945  -0.59905
   D105      -2.92130  -0.00181   0.00000  -0.00111  -0.00111  -2.92240
   D106       1.32287  -0.00773   0.00000  -0.00444  -0.00441   1.31846
   D107      -2.56411  -0.00283   0.00000  -0.00162  -0.00162  -2.56573
   D108       0.51796  -0.00057   0.00000  -0.00035  -0.00035   0.51761
   D109      -0.46530  -0.00182   0.00000  -0.00106  -0.00105  -0.46635
   D110       2.61677   0.00044   0.00000   0.00022   0.00022   2.61699
   D111       1.50801   0.00077   0.00000   0.00048   0.00048   1.50848
   D112      -1.69311   0.00303   0.00000   0.00175   0.00175  -1.69136
   D113      -0.51239   0.00051   0.00000   0.00005   0.00006  -0.51233
   D114       1.61869   0.00118   0.00000   0.00074   0.00075   1.61944
   D115      -2.63022   0.00143   0.00000   0.00065   0.00066  -2.62956
   D116       2.78847  -0.00056   0.00000  -0.00046  -0.00046   2.78800
   D117      -1.36364   0.00011   0.00000   0.00023   0.00023  -1.36341
   D118       0.67064   0.00037   0.00000   0.00014   0.00014   0.67077
   D119      -3.01972  -0.00331   0.00000  -0.00190  -0.00190  -3.02162
   D120       0.16502  -0.00524   0.00000  -0.00301  -0.00301   0.16201
   D121       0.06530  -0.00137   0.00000  -0.00078  -0.00078   0.06452
   D122      -3.03315  -0.00330   0.00000  -0.00189  -0.00189  -3.03504
         Item               Value     Threshold  Converged?
 Maximum Force            0.087254     0.000450     NO 
 RMS     Force            0.014826     0.000300     NO 
 Maximum Displacement     0.079553     0.001800     NO 
 RMS     Displacement     0.011441     0.001200     NO 
 Predicted change in Energy=-7.412204D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.079119    2.993817    0.301444
      3          6           0       -2.712346    2.678722   -0.239558
      4          6           0       -2.179680    1.530019   -0.799339
      5          7           0       -1.648491    3.595356   -0.227141
      6          6           0       -0.531240    3.005226   -0.740306
      7          7           0       -0.817641    1.736883   -1.100340
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.889085    1.708282    1.358910
     10          6           0        3.995187    1.215563    0.249906
     11          6           0        2.617461    1.125042    0.126034
     12          7           0        4.494090    0.713570   -0.963710
     13          6           0        3.456628    0.347988   -1.769073
     14          7           0        2.289531    0.575212   -1.132589
     15          1           0       -3.655161    2.466088    2.406797
     16          1           0       -5.083427    3.493981    2.176568
     17          1           0       -3.477408    4.211334    2.059185
     18          1           0       -4.724990    2.126347    0.110758
     19          1           0       -4.514727    3.840618   -0.253011
     20          1           0       -2.680021    0.599528   -1.014544
     21          1           0       -1.700531    4.547945    0.119363
     22          1           0        0.424887    3.496574   -0.833012
     23          1           0        3.502701    3.151277    2.268580
     24          1           0        3.462414    1.531336    3.022444
     25          1           0        4.815705    2.625372    3.330258
     26          1           0        5.531266    0.882715    1.699346
     27          1           0        5.557911    2.484223    0.957988
     28          1           0        1.866549    1.389395    0.852617
     29          1           0        5.477030    0.635935   -1.204175
     30          1           0        3.573273   -0.073215   -2.755470
     31          8           0        0.559685    0.169413   -3.872455
     32          1           0        0.269414   -0.648319   -4.322137
     33          1           0        0.697673    0.897963   -4.507773
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.353840   -2.016555    3.308015
     36          1           0       -4.568776   -3.344911    1.797478
     37          1           0       -2.711760   -4.857470    3.312451
     38          6           0       -1.800904   -4.029180    1.423575
     39          1           0       -2.435415   -5.551511    0.712874
     40          1           0       -0.213384   -4.328070    2.267274
     41          6           0       -1.929602   -2.149855    0.214940
     42          1           0       -1.073547   -0.829623    0.830083
     43          1           0       -3.370868   -1.646172   -0.312449
     44          6           0       -1.122277   -2.437397   -1.066906
     45          8           0       -0.445635   -1.518845   -1.693449
     46          7           0       -1.052855   -3.696502   -1.530774
     47          1           0       -0.438553   -3.920881   -2.315918
     48          1           0       -1.641584   -4.419990   -1.121866
     49         30           0        0.397408    0.276433   -1.817205
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.558187   0.000000
     3  C    2.547661   1.503342   0.000000
     4  C    3.688440   2.638617   1.384416   0.000000
     5  N    3.182776   2.559142   1.404336   2.207983   0.000000
     6  C    4.376357   3.697678   2.261543   2.212933   1.363760
     7  N    4.644015   3.765916   2.284275   1.410157   2.215110
     8  C    8.270362   8.526965   7.387826   7.173839   6.533041
     9  C    9.105032   9.121377   7.828065   7.393054   6.986881
    10  C    8.472672   8.267966   6.882689   6.271266   6.143459
    11  C    7.230215   6.954658   5.563669   4.902334   4.942219
    12  N    9.366400   8.961030   7.504594   6.725534   6.824846
    13  C    8.844625   8.250753   6.769636   5.839995   6.243812
    14  N    7.521477   6.961739   5.499185   4.582200   5.044713
    15  H    1.099780   2.211505   2.817323   3.651381   3.498514
    16  H    1.095257   2.185152   3.482002   4.598360   4.193671
    17  H    1.100875   2.221274   2.866782   4.128524   2.991931
    18  H    2.186931   1.098187   2.116265   2.768120   3.425932
    19  H    2.194917   1.101929   2.144472   3.330133   2.876826
    20  H    4.162015   3.069514   2.219165   1.078178   3.264819
    21  H    3.167494   2.847131   2.155595   3.190843   1.014987
    22  H    5.219903   4.671812   3.295952   3.263777   2.162344
    23  H    7.579254   7.834438   6.718696   6.658083   5.741133
    24  H    7.823147   8.149688   7.077061   6.814635   6.398541
    25  H    9.029896   9.403583   8.331745   8.196876   7.441894
    26  H    9.895953   9.938329   8.656912   8.131489   7.913197
    27  H    9.694272   9.672801   8.358773   7.991809   7.387244
    28  H    6.307101   6.182954   4.880725   4.372722   4.288081
    29  H   10.359784   9.957233   8.495254   7.719358   7.777263
    30  H    9.525452   8.792640   7.308350   6.284367   6.864232
    31  O    7.981261   6.849613   5.495522   4.335828   5.468221
    32  H    8.498919   7.317950   6.052070   4.811790   6.201301
    33  H    8.282466   7.094992   5.746041   4.736152   5.577116
    34  C    6.993358   7.008155   6.807510   6.098004   7.747322
    35  H    5.784312   6.092609   5.895712   5.429446   6.669962
    36  H    6.672016   6.531260   6.624198   6.017989   7.797080
    37  H    8.408292   8.519303   8.331323   7.615112   9.225481
    38  C    7.688110   7.468060   6.970845   5.999126   7.802669
    39  H    9.076096   8.711697   8.289786   7.245706   9.228654
    40  H    8.562240   8.509901   7.850105   6.898380   8.429847
    41  C    6.077319   5.575417   4.912679   3.825281   5.769048
    42  H    5.200426   4.891995   4.017247   3.073509   4.585708
    43  H    5.440501   4.733707   4.375348   3.426979   5.517923
    44  C    7.073013   6.333512   5.421024   4.114618   6.113609
    45  O    6.983741   6.127473   4.987118   3.619657   5.454537
    46  N    8.330300   7.568069   6.713020   5.396411   7.431382
    47  H    9.085814   8.241198   7.282593   5.919784   7.894349
    48  H    8.618374   7.932964   7.233029   5.982990   8.065131
    49  Zn   6.508503   5.649083   4.234446   3.041202   4.210612
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349201   0.000000
     8  C    5.743520   6.166404   0.000000
     9  C    5.955560   6.214133   1.545545   0.000000
    10  C    4.967087   5.025759   2.551904   1.507221   0.000000
    11  C    3.768283   3.698414   3.085901   2.649609   1.386243
    12  N    5.527707   5.411130   3.880678   2.557349   1.404907
    13  C    4.901262   4.543744   4.791294   3.699541   2.262522
    14  N    3.743742   3.317384   4.461982   3.774797   2.287052
    15  H    4.466969   4.569822   7.770796   8.641555   8.046354
    16  H    5.428576   5.658838   9.282362  10.164068   9.556383
    17  H    4.239310   4.814547   7.845789   8.760928   8.251534
    18  H    4.368556   4.109236   9.172351   9.703767   8.768716
    19  H    4.099208   4.337293   9.206779   9.776340   8.919780
    20  H    3.237259   2.183895   7.859910   8.009618   6.821784
    21  H    2.118078   3.188925   6.698474   7.281703   6.600228
    22  H    1.078979   2.170680   5.156700   5.285033   4.372959
    23  H    5.034621   5.658223   1.097775   2.198134   2.839820
    24  H    5.681541   5.946298   1.097204   2.198646   2.840867
    25  H    6.730795   7.221786   1.094677   2.175466   3.485596
    26  H    6.871021   6.991170   2.175344   1.099933   2.138037
    27  H    6.342981   6.741134   2.169317   1.100069   2.133772
    28  H    3.301167   3.337613   2.961970   3.081192   2.219139
    29  H    6.475185   6.391068   4.333736   2.839896   2.155500
    30  H    5.512233   5.029516   5.843580   4.672603   3.297157
    31  O    4.363750   3.469670   7.649763   6.962686   5.467263
    32  H    5.178702   4.153415   8.413517   7.692153   6.185387
    33  H    4.488273   3.822376   7.973945   7.255516   5.797412
    34  C    7.680436   6.720390   9.107931   9.449484   8.661497
    35  H    6.702914   5.990142   7.802677   8.374567   7.752984
    36  H    7.941429   6.949316  10.375903  10.732112   9.825191
    37  H    9.110515   8.157567   9.907943  10.232216   9.552175
    38  C    7.468420   6.370591   8.726616   8.813546   7.904397
    39  H    8.885683   7.682814  10.379436  10.332969   9.346672
    40  H    7.932452   6.963448   7.909131   7.955995   7.246635
    41  C    5.426120   4.251253   7.854907   7.917599   6.813985
    42  H    4.179268   3.221641   6.293323   6.501814   5.496495
    43  H    5.466448   4.311010   8.929226   9.070426   7.922408
    44  C    5.484354   4.185515   7.930543   7.694655   6.423905
    45  O    4.624179   3.330155   7.305740   6.941936   5.565475
    46  N    6.768315   5.455481   8.901492   8.536311   7.265118
    47  H    7.103668   5.799278   9.113111   8.577619   7.254279
    48  H    7.517465   6.211797   9.574185   9.292986   8.087917
    49  Zn   3.077078   2.030555   6.084991   5.684457   4.254283
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208753   0.000000
    13  C    2.213468   1.363300   0.000000
    14  N    1.412084   2.215343   1.348650   0.000000
    15  H    6.807795   8.991214   8.514797   7.172310   0.000000
    16  H    8.313858  10.455662   9.919571   8.592453   1.774687
    17  H    7.099979   9.215044   8.812596   7.527709   1.788384
    18  H    7.410427   9.388390   8.581095   7.290778   2.555730
    19  H    7.641082   9.562547   8.833991   7.598320   3.114927
    20  H    5.444300   7.175198   6.187976   4.971014   4.017527
    21  H    5.510115   7.365379   6.913907   5.768066   3.658834
    22  H    3.369172   4.931593   4.470040   3.478650   5.310843
    23  H    3.078926   4.168089   4.915607   4.435746   7.191911
    24  H    3.044373   4.197918   4.935481   4.422004   7.205043
    25  H    4.165371   4.711325   5.747759   5.522835   8.522542
    26  H    3.320285   2.862902   4.076761   4.315467   9.348689
    27  H    3.344513   2.821320   4.051635   4.324019   9.326311
    28  H    1.077810   3.264928   3.238230   2.186973   5.836439
    29  H    3.191523   1.014900   2.117557   3.188881   9.989269
    30  H    3.263811   2.162716   1.078888   2.168454   9.238361
    31  O    4.597345   4.923053   3.584464   3.265564   7.903711
    32  H    5.333325   5.566117   4.203462   3.968768   8.389301
    33  H    5.020888   5.196842   3.926167   3.745670   8.319703
    34  C    7.595961   9.193656   8.575701   7.544274   6.068678
    35  H    6.686439   8.520291   8.070280   6.927995   4.753916
    36  H    8.626483  10.306841   9.527061   8.425499   5.913854
    37  H    8.622313  10.062123   9.537697   8.618893   7.439402
    38  C    6.911697   8.235275   7.549452   6.668287   6.825943
    39  H    8.393586   9.491060   8.699443   7.954092   8.284869
    40  H    6.506537   7.616936   7.185165   6.470381   7.617472
    41  C    5.604341   7.131076   6.259952   5.200280   5.393396
    42  H    4.235556   6.049605   5.353957   4.139558   4.473529
    43  H    6.613016   8.237117   7.260381   6.135740   4.938198
    44  C    5.300917   6.440717   5.405347   4.551985   6.521218
    45  O    4.436576   5.469651   4.326481   3.490096   6.556887
    46  N    6.281999   7.109071   6.062188   5.438533   7.762344
    47  H    6.384644   6.901997   5.804714   5.390506   8.569946
    48  H    7.102400   8.001559   7.010296   6.356557   7.995250
    49  Zn   3.070008   4.207416   3.060435   2.034231   6.249808
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762859   0.000000
    18  H    2.503292   3.114482   0.000000
    19  H    2.519212   2.561193   1.765012   0.000000
    20  H    4.933296   4.809239   2.789154   3.801413   0.000000
    21  H    4.097185   2.652077   3.874476   2.925521   4.223167
    22  H    6.276870   4.909541   5.411973   4.985434   4.250445
    23  H    8.593458   7.063250   8.567472   8.432838   7.450932
    24  H    8.809022   7.501425   8.710082   8.927270   7.409119
    25  H   10.003914   8.538538  10.081620  10.068445   8.897598
    26  H   10.941579   9.610692  10.452799  10.652833   8.652782
    27  H   10.758375   9.264585  10.323949  10.235446   8.677931
    28  H    7.381347   6.162550   6.673967   6.924708   4.978100
    29  H   11.450812  10.179143  10.393825  10.536124   8.159337
    30  H   10.582454   9.552506   9.050663   9.327172   6.525879
    31  O    8.915612   8.235266   6.900969   7.233794   4.341469
    32  H    9.383215   8.853032   7.231418   7.719867   4.603961
    33  H    9.210908   8.457817   7.228072   7.343795   4.868319
    34  C    7.390021   7.798718   6.430644   8.055845   5.441622
    35  H    6.252746   6.450472   5.745297   7.187268   5.063083
    36  H    6.868698   7.639137   5.727485   7.472567   5.199372
    37  H    8.755670   9.186952   7.942142   9.571830   6.964389
    38  C    8.242567   8.433311   6.940049   8.491731   5.304923
    39  H    9.538097   9.910169   8.034563   9.667914   6.393676
    40  H    9.214664   9.144320   8.164842   9.569789   6.413724
    41  C    6.756292   6.801594   5.109888   6.541225   3.103848
    42  H    6.048612   5.718434   4.752707   5.901352   2.832999
    43  H    5.962318   6.320315   4.030465   5.605070   2.452219
    44  C    7.835309   7.715226   5.932469   7.182243   3.413535
    45  O    7.849495   7.490585   5.903852   6.881585   3.152919
    46  N    9.038415   9.016659   7.077060   8.391986   4.622774
    47  H    9.835520   9.721578   7.799440   9.006200   5.210744
    48  H    9.238879   9.380250   7.340387   8.789056   5.126932
    49  Zn   7.506157   6.747151   5.777386   6.267311   3.196752
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555347   0.000000
    23  H    5.800297   4.383155   0.000000
    24  H    6.647090   5.287085   1.787216   0.000000
    25  H    7.514484   6.113191   1.768535   1.767218   0.000000
    26  H    8.260093   6.270582   3.096042   2.539970   2.491737
    27  H    7.592576   5.529961   2.527153   3.092100   2.489671
    28  H    4.820597   3.059401   2.790372   2.697236   4.045228
    29  H    8.280879   5.817661   4.720694   4.767046   4.995627
    30  H    7.578443   5.133379   5.970210   5.997596   6.772156
    31  O    6.341508   4.508479   7.434055   7.603966   8.719204
    32  H    7.113984   5.420175   8.266113   8.299940   9.483931
    33  H    6.362714   4.508997   7.672325   8.046683   9.020912
    34  C    8.523589   8.466685   9.257276   8.143328   9.901655
    35  H    7.327140   7.433978   7.879467   6.818936   8.541098
    36  H    8.563883   8.869164  10.371651   9.475143  11.227741
    37  H    9.983998   9.839383  10.190644   8.889396  10.613951
    38  C    8.676296   8.165984   8.966673   7.821651   9.575907
    39  H   10.143536   9.614517  10.649881   9.501854  11.237920
    40  H    9.252501   8.440629   8.351643   6.958047   8.647082
    41  C    6.702398   6.206769   7.863165   7.106833   8.832166
    42  H    5.460446   4.871054   6.233690   5.563768   7.271255
    43  H    6.429897   6.413001   8.770586   8.240862   9.926499
    44  C    7.108911   6.136810   7.984308   7.313892   8.956914
    45  O    6.454998   5.162614   7.286774   6.842228   8.372207
    46  N    8.432873   7.376377   9.059816   8.273435   9.901298
    47  H    8.901921   7.613355   9.304113   8.569849  10.116321
    48  H    9.053617   8.186923   9.761295   8.868166  10.543012
    49  Zn   5.137845   3.367298   5.882279   5.864404   7.178804
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.764978   0.000000
    28  H    3.795237   3.851741   0.000000
    29  H    2.914493   2.845638   4.222993   0.000000
    30  H    4.959125   4.926362   4.250932   2.556111   0.000000
    31  O    7.501358   7.326239   5.051985   5.614058   3.223079
    32  H    8.141830   8.103131   5.786293   6.204052   3.701442
    33  H    7.867158   7.484161   5.508317   5.815899   3.504687
    34  C    9.540302  10.486607   7.045085  10.052275   9.017598
    35  H    8.553858   9.400821   5.953248   9.419028   8.699028
    36  H   10.949580  11.714663   8.044863  11.214958   9.885661
    37  H   10.173461  11.306255   8.126193  10.845906   9.960441
    38  C    8.829693   9.838361   6.567888   9.035302   7.873744
    39  H   10.287876  11.336947   8.167166  10.225769   8.839992
    40  H    7.776621   9.023825   6.246342   8.311024   7.594111
    41  C    8.189291   8.836835   5.229119   8.039447   6.589188
    42  H    6.878319   7.414456   3.683573   7.013995   5.917878
    43  H    9.470511   9.919540   6.164623   9.180876   7.527526
    44  C    7.933784   8.540928   5.221302   7.281145   5.521666
    45  O    7.280240   7.687472   4.504054   6.321426   4.401063
    46  N    8.646014   9.386028   6.330073   7.843218   6.002428
    47  H    8.650758   9.364902   6.599404   7.549481   5.576063
    48  H    9.355623  10.189537   7.067852   8.731770   6.982681
    49  Zn   6.252216   6.261535   3.244226   5.129094   3.329972
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977321   0.000000
    33  H    0.976450   1.615195   0.000000
    34  C    8.139235   8.052942   9.036930   0.000000
    35  H    8.051474   8.183688   8.882155   1.813325   0.000000
    36  H    8.414257   8.254052   9.246278   1.841917   2.992021
    37  H    9.359208   9.213646  10.291022   1.547733   2.863375
    38  C    7.158805   6.980662   8.105585   1.594342   2.812029
    39  H    7.919901   7.530520   8.869448   2.716734   4.386037
    40  H    7.649919   7.562671   8.604807   2.784804   3.317799
    41  C    5.318115   5.260736   6.204497   2.842029   3.124877
    42  H    5.077340   5.327456   5.883407   3.667187   3.031189
    43  H    5.605287   5.506811   6.373884   3.431215   3.778794
    44  C    4.182769   3.966627   5.126052   4.127041   4.564404
    45  O    2.934101   2.859914   3.881821   5.255187   5.376207
    46  N    4.798859   4.339530   5.747693   4.425180   5.284757
    47  H    4.488851   3.903305   5.414470   5.409228   6.238862
    48  H    5.785667   5.302749   6.724367   3.922376   5.089955
    49  Zn   2.064423   2.673244   2.777700   6.633573   6.252603
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.833987   0.000000
    38  C    2.875612   2.254678   0.000000
    39  H    3.255254   2.704784   1.795882   0.000000
    40  H    4.489627   2.759445   1.822466   2.974960   0.000000
    41  C    3.301186   4.187782   2.238129   3.474917   3.449942
    42  H    4.413520   5.006939   3.334434   4.915756   3.878728
    43  H    2.961839   4.887407   3.340253   4.144639   4.880292
    44  C    4.572377   5.249950   3.032623   3.819641   3.939224
    45  O    5.702752   6.429679   4.225444   5.100197   4.861380
    46  N    4.854131   5.249442   3.065686   3.222808   3.940654
    47  H    5.857518   6.141922   3.981399   3.977436   4.606751
    48  H    4.271630   4.582557   2.580191   2.297124   3.678923
    49  Zn   7.130432   7.895394   5.820097   6.956373   6.185264
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.689451   0.000000
    43  H    1.615266   2.692548   0.000000
    44  C    1.541941   2.487143   2.500281   0.000000
    45  O    2.498456   2.690263   3.237339   1.301591   0.000000
    46  N    2.491650   3.713903   3.325862   1.343629   2.266577
    47  H    3.430015   4.456054   4.217424   2.056267   2.481389
    48  H    2.650191   4.125955   3.367439   2.050213   3.189615
    49  Zn   3.928290   3.224159   4.490057   3.199573   1.987224
                   46         47         48         49
    46  N    0.000000
    47  H    1.021843   0.000000
    48  H    1.018451   1.766962   0.000000
    49  Zn   4.239047   4.308711   5.166950   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.272982   -4.279790    1.326352
      2          6           0        3.256921   -3.735800   -0.133704
      3          6           0        2.001060   -2.973742   -0.453263
      4          6           0        1.780710   -1.647225   -0.782512
      5          7           0        0.721871   -3.552881   -0.432481
      6          6           0       -0.214080   -2.603155   -0.718592
      7          7           0        0.397502   -1.420545   -0.937099
      8          6           0       -4.167273   -1.194071    3.202476
      9          6           0       -4.837965   -0.234716    2.193259
     10          6           0       -3.932275    0.169777    1.058435
     11          6           0       -2.602138   -0.101516    0.777715
     12          7           0       -4.360636    0.981859   -0.004953
     13          6           0       -3.330345    1.176580   -0.876258
     14          7           0       -2.231738    0.536774   -0.426183
     15          1           0        3.175578   -3.466092    2.059785
     16          1           0        4.221240   -4.793484    1.517441
     17          1           0        2.472260   -5.013896    1.504843
     18          1           0        4.108840   -3.059393   -0.284437
     19          1           0        3.382187   -4.566282   -0.847046
     20          1           0        2.510122   -0.867196   -0.930773
     21          1           0        0.523456   -4.526793   -0.226748
     22          1           0       -1.275786   -2.791527   -0.757195
     23          1           0       -3.860456   -2.131567    2.720733
     24          1           0       -3.291730   -0.731694    3.675222
     25          1           0       -4.874495   -1.448250    3.998433
     26          1           0       -5.183678    0.667461    2.719008
     27          1           0       -5.733041   -0.720741    1.777602
     28          1           0       -1.903920   -0.677311    1.363058
     29          1           0       -5.294975    1.364293   -0.108767
     30          1           0       -3.399211    1.769987   -1.774658
     31          8           0       -0.685738    0.898286   -3.279795
     32          1           0       -0.208280    1.667612   -3.647664
     33          1           0       -1.079764    0.350310   -3.985429
     34          6           0        4.185496    2.434233    3.057327
     35          1           0        3.306264    0.989649    3.711758
     36          1           0        5.681514    1.890112    2.130762
     37          1           0        4.471177    3.582775    4.054680
     38          6           0        3.209924    3.358339    2.199298
     39          1           0        4.198765    4.743957    1.627067
     40          1           0        1.850694    3.937631    3.266209
     41          6           0        2.690461    1.741235    0.741781
     42          1           0        1.541181    0.623539    1.274844
     43          1           0        3.876419    0.955903   -0.023623
     44          6           0        1.900312    2.445840   -0.379280
     45          8           0        0.938232    1.863958   -1.034990
     46          7           0        2.161487    3.734270   -0.656904
     47          1           0        1.577237    4.244397   -1.322176
     48          1           0        2.965622    4.191222   -0.230518
     49         30           0       -0.395977    0.414172   -1.293966
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1964101      0.1500886      0.1214464
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1888.5159539193 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12275 LenP2D=   46903.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000744   -0.000390   -0.000437 Ang=  -0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.35150908     A.U. after   11 cycles
            NFock= 11  Conv=0.61D-08     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12275 LenP2D=   46903.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000452238   -0.000110947    0.001341590
      3        6          -0.000300904    0.001041681   -0.001622062
      4        6          -0.000256996    0.000750337   -0.000352523
      5        7           0.000592875   -0.000385417    0.001324571
      6        6           0.000419090    0.000068283   -0.000388698
      7        7          -0.001661169   -0.000356257   -0.000775207
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000945936    0.001130735   -0.000206040
     10        6          -0.000427991   -0.000357149    0.000473751
     11        6           0.000481078   -0.001227418    0.000465509
     12        7          -0.000072114    0.000734892   -0.000288090
     13        6          -0.000021945   -0.002377223    0.000313172
     14        7           0.000063385    0.002078253   -0.000510400
     15        1          -0.000330345    0.002069012   -0.001594283
     16        1          -0.000129321   -0.000306128   -0.000100389
     17        1          -0.000203008   -0.002147308   -0.000581915
     18        1           0.000377381    0.002009790    0.000452007
     19        1           0.000379311   -0.001478940    0.001749531
     20        1           0.000788044    0.000712913    0.001159423
     21        1          -0.000183257   -0.000503265   -0.000142315
     22        1          -0.000358123   -0.000286311   -0.000332229
     23        1           0.000022171   -0.000562414    0.000182760
     24        1          -0.000183979    0.000296692   -0.000053125
     25        1           0.000054121   -0.000103567   -0.000239643
     26        1          -0.000096752    0.000378546   -0.000043357
     27        1           0.000513649   -0.000572270    0.000215730
     28        1           0.000103947    0.000127000   -0.000463358
     29        1          -0.000023435    0.000261049    0.000089793
     30        1          -0.000066432    0.000275583    0.000388903
     31        8          -0.001616849    0.000076130   -0.000192529
     32        1           0.000068684   -0.000093390   -0.000166009
     33        1           0.000389011    0.000097847   -0.000096304
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.025073054   -0.071081500   -0.033696666
     36        1           0.073394866   -0.009684809    0.032199315
     37        1          -0.021469584    0.077058573   -0.030497569
     38        6          -0.021151776    0.013628650    0.019118470
     39        1           0.029867640    0.065491307    0.024500623
     40        1          -0.064891216    0.014282116   -0.041364214
     41        6          -0.001627762    0.033761748   -0.008000379
     42        1          -0.048413052   -0.067545971   -0.025122060
     43        1           0.075623412   -0.029464582    0.035484959
     44        6           0.004628855    0.010411721    0.002824095
     45        8          -0.000533345   -0.000263035    0.002234504
     46        7          -0.005516661   -0.001661642   -0.002179269
     47        1          -0.006221470    0.000858775    0.003090485
     48        1           0.006635974    0.000025287    0.000420698
     49       30           0.000408084   -0.001089946    0.003039979
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077058573 RMS     0.018535164

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.088250887 RMS     0.014879434
 Search for a local minimum.
 Step number  71 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   71   64
 ITU=  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01086796 RMS(Int)=  0.00004311
 Iteration  2 RMS(Cart)=  0.00019686 RMS(Int)=  0.00001157
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001157
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625   0.00058   0.00000   0.00000   0.00000  -7.67625
    Y1        6.25078   0.00071   0.00000   0.00000   0.00000   6.25078
    Z1        3.45363   0.00097   0.00000   0.00000   0.00000   3.45363
    X8        7.77055  -0.00033   0.00000   0.00000   0.00000   7.77055
    Y8        4.32163   0.00052   0.00000   0.00000   0.00000   4.32163
    Z8        4.84353   0.00096   0.00000   0.00000   0.00000   4.84353
   X34       -5.43839  -0.00676   0.00000   0.00000   0.00000  -5.43839
   Y34       -6.71215   0.03474   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.01986   0.00000   0.00000   0.00000   4.72044
    R1        2.94455  -0.00341   0.00000  -0.00192  -0.00192   2.94263
    R2        2.07828  -0.00255   0.00000  -0.00144  -0.00144   2.07684
    R3        2.06974   0.00004   0.00000   0.00002   0.00002   2.06976
    R4        2.08035  -0.00199   0.00000  -0.00113  -0.00113   2.07922
    R5        2.84090   0.00000   0.00000   0.00004   0.00004   2.84095
    R6        2.07527  -0.00189   0.00000  -0.00107  -0.00107   2.07420
    R7        2.08234  -0.00217   0.00000  -0.00123  -0.00123   2.08112
    R8        2.61617  -0.00066   0.00000  -0.00024  -0.00024   2.61593
    R9        2.65381  -0.00026   0.00000  -0.00020  -0.00020   2.65361
   R10        2.66481  -0.00065   0.00000  -0.00029  -0.00029   2.66452
   R11        2.03746  -0.00121   0.00000  -0.00069  -0.00069   2.03677
   R12        2.57713   0.00013   0.00000   0.00001   0.00001   2.57714
   R13        1.91805  -0.00051   0.00000  -0.00029  -0.00029   1.91776
   R14        2.54962  -0.00029   0.00000  -0.00016  -0.00016   2.54946
   R15        2.03897  -0.00042   0.00000  -0.00024  -0.00024   2.03874
   R16        3.83719   0.00057   0.00000   0.00041   0.00041   3.83761
   R17        2.92066  -0.00127   0.00000  -0.00073  -0.00073   2.91993
   R18        2.07449  -0.00050   0.00000  -0.00029  -0.00029   2.07421
   R19        2.07342  -0.00012   0.00000  -0.00007  -0.00006   2.07335
   R20        2.06864  -0.00017   0.00000  -0.00009  -0.00010   2.06854
   R21        2.84823  -0.00096   0.00000  -0.00053  -0.00053   2.84770
   R22        2.07857  -0.00035   0.00000  -0.00020  -0.00020   2.07837
   R23        2.07883  -0.00017   0.00000  -0.00010  -0.00010   2.07873
   R24        2.61962  -0.00075   0.00000  -0.00037  -0.00037   2.61925
   R25        2.65489  -0.00029   0.00000  -0.00019  -0.00019   2.65470
   R26        2.66845  -0.00080   0.00000  -0.00042  -0.00042   2.66803
   R27        2.03677  -0.00035   0.00000  -0.00020  -0.00020   2.03657
   R28        2.57626  -0.00015   0.00000  -0.00012  -0.00012   2.57614
   R29        1.91788  -0.00006   0.00000  -0.00004  -0.00004   1.91785
   R30        2.54858  -0.00008   0.00000  -0.00005  -0.00005   2.54853
   R31        2.03880  -0.00047   0.00000  -0.00027  -0.00027   2.03854
   R32        3.84414  -0.00053   0.00000  -0.00027  -0.00027   3.84387
   R33        1.84687   0.00013   0.00000   0.00008   0.00008   1.84695
   R34        1.84522   0.00019   0.00000   0.00011   0.00011   1.84533
   R35        3.90119   0.00036   0.00000   0.00020   0.00020   3.90140
   R36        3.42669  -0.08248   0.00000  -0.04673  -0.04673   3.37996
   R37        3.48072  -0.08071   0.00000  -0.04573  -0.04573   3.43499
   R38        2.92479  -0.08335   0.00000  -0.04723  -0.04723   2.87756
   R39        3.01287  -0.04239   0.00000  -0.02405  -0.02405   2.98882
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   R41        3.44396  -0.07802   0.00000  -0.04420  -0.04420   3.39976
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   R43        3.19260  -0.08646   0.00000  -0.04899  -0.04899   3.14361
   R44        3.05241  -0.08825   0.00000  -0.05000  -0.05000   3.00241
   R45        2.91385  -0.00938   0.00000  -0.00533  -0.00533   2.90852
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    A5        1.89740  -0.00013   0.00000  -0.00008  -0.00008   1.89733
    A6        1.86365   0.00058   0.00000   0.00033   0.00033   1.86398
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   A13        2.30396  -0.00087   0.00000  -0.00034  -0.00034   2.30363
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   A16        1.91370   0.00056   0.00000   0.00028   0.00028   1.91398
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   A18        2.13202  -0.00026   0.00000  -0.00013  -0.00013   2.13189
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   A20        2.18556  -0.00016   0.00000  -0.00010  -0.00010   2.18547
   A21        2.18534   0.00025   0.00000   0.00013   0.00013   2.18547
   A22        1.91060   0.00002   0.00000   0.00008   0.00008   1.91067
   A23        2.16668   0.00022   0.00000   0.00009   0.00009   2.16677
   A24        2.20591  -0.00024   0.00000  -0.00017  -0.00017   2.20574
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   A26        2.15054   0.00145   0.00000   0.00116   0.00116   2.15171
   A27        2.26962  -0.00119   0.00000  -0.00097  -0.00097   2.26865
   A28        1.94424   0.00012   0.00000   0.00007   0.00007   1.94431
   A29        1.94556   0.00031   0.00000   0.00018   0.00018   1.94573
   A30        1.91619  -0.00032   0.00000  -0.00018  -0.00018   1.91601
   A31        1.90280  -0.00033   0.00000  -0.00019  -0.00019   1.90261
   A32        1.87691   0.00014   0.00000   0.00008   0.00008   1.87699
   A33        1.87559   0.00007   0.00000   0.00004   0.00004   1.87563
   A34        1.97955  -0.00081   0.00000  -0.00041  -0.00041   1.97915
   A35        1.91071   0.00010   0.00000   0.00005   0.00005   1.91075
   A36        1.90241   0.00046   0.00000   0.00024   0.00024   1.90265
   A37        1.90565   0.00025   0.00000   0.00013   0.00013   1.90578
   A38        1.89970   0.00040   0.00000   0.00021   0.00021   1.89991
   A39        1.86215  -0.00038   0.00000  -0.00021  -0.00021   1.86194
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   A41        2.14338  -0.00001   0.00000  -0.00009  -0.00010   2.14329
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   A43        1.91333  -0.00003   0.00000  -0.00004  -0.00004   1.91329
   A44        2.23466   0.00021   0.00000   0.00013   0.00013   2.23479
   A45        2.13480  -0.00017   0.00000  -0.00008  -0.00008   2.13472
   A46        1.91334  -0.00018   0.00000  -0.00010  -0.00010   1.91325
   A47        2.18455  -0.00008   0.00000  -0.00005  -0.00005   2.18450
   A48        2.18529   0.00026   0.00000   0.00014   0.00014   2.18544
   A49        1.91195  -0.00024   0.00000  -0.00011  -0.00011   1.91184
   A50        2.16822   0.00014   0.00000   0.00007   0.00006   2.16829
   A51        2.20287   0.00011   0.00000   0.00005   0.00005   2.20292
   A52        1.86010   0.00021   0.00000   0.00011   0.00011   1.86021
   A53        2.18116   0.00012   0.00000   0.00022   0.00022   2.18139
   A54        2.24126  -0.00032   0.00000  -0.00032  -0.00033   2.24094
   A55        1.94646  -0.00007   0.00000  -0.00004  -0.00004   1.94642
   A56        2.06929   0.00017   0.00000   0.00010   0.00010   2.06938
   A57        2.23977  -0.00006   0.00000  -0.00003  -0.00003   2.23974
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   A59        2.03545  -0.01735   0.00000  -0.00983  -0.00992   2.02552
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   A61        1.97519  -0.01602   0.00000  -0.00908  -0.00913   1.96606
   A62        1.97957  -0.00108   0.00000  -0.00061  -0.00063   1.97894
   A63        1.60042   0.04265   0.00000   0.02417   0.02410   1.62452
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   A65        1.90238  -0.00863   0.00000  -0.00495  -0.00491   1.89747
   A66        1.64456   0.03767   0.00000   0.02157   0.02161   1.66617
   A67        1.93045   0.00763   0.00000   0.00436   0.00431   1.93476
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   A69        2.02395  -0.01218   0.00000  -0.00695  -0.00698   2.01697
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   A71        2.08227  -0.01198   0.00000  -0.00673  -0.00674   2.07552
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   D96       -1.03180   0.00085   0.00000   0.00051   0.00049  -1.03131
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   D98        1.38224  -0.00879   0.00000  -0.00492  -0.00491   1.37733
   D99       -0.94111   0.00606   0.00000   0.00341   0.00340  -0.93771
   D100      -2.98344   0.00013   0.00000   0.00012   0.00013  -2.98331
   D101      -2.95995   0.00068   0.00000   0.00045   0.00044  -2.95951
   D102       0.99988   0.01553   0.00000   0.00878   0.00875   1.00863
   D103      -1.04244   0.00960   0.00000   0.00549   0.00548  -1.03696
   D104      -0.59905  -0.01652   0.00000  -0.00935  -0.00932  -0.60838
   D105      -2.92240  -0.00167   0.00000  -0.00102  -0.00101  -2.92342
   D106       1.31846  -0.00760   0.00000  -0.00431  -0.00428   1.31417
   D107      -2.56573  -0.00284   0.00000  -0.00162  -0.00162  -2.56735
   D108       0.51761  -0.00061   0.00000  -0.00039  -0.00039   0.51722
   D109      -0.46635  -0.00218   0.00000  -0.00125  -0.00124  -0.46759
   D110       2.61699   0.00004   0.00000  -0.00001  -0.00001   2.61699
   D111       1.50848   0.00108   0.00000   0.00064   0.00064   1.50912
   D112      -1.69136   0.00330   0.00000   0.00188   0.00187  -1.68949
   D113      -0.51233   0.00048   0.00000   0.00008   0.00009  -0.51224
   D114       1.61944   0.00118   0.00000   0.00076   0.00077   1.62021
   D115      -2.62956   0.00138   0.00000   0.00066   0.00067  -2.62889
   D116       2.78800  -0.00060   0.00000  -0.00048  -0.00048   2.78752
   D117      -1.36341   0.00011   0.00000   0.00020   0.00020  -1.36321
   D118       0.67077   0.00031   0.00000   0.00010   0.00010   0.67087
   D119      -3.02162  -0.00329   0.00000  -0.00186  -0.00186  -3.02348
   D120       0.16201  -0.00520   0.00000  -0.00295  -0.00295   0.15906
   D121       0.06452  -0.00136   0.00000  -0.00077  -0.00077   0.06375
   D122      -3.03504  -0.00327   0.00000  -0.00185  -0.00185  -3.03689
         Item               Value     Threshold  Converged?
 Maximum Force            0.088251     0.000450     NO 
 RMS     Force            0.014922     0.000300     NO 
 Maximum Displacement     0.076007     0.001800     NO 
 RMS     Displacement     0.010816     0.001200     NO 
 Predicted change in Energy=-7.081836D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062094    3.307770    1.827580
      2          6           0       -4.078122    2.995218    0.302183
      3          6           0       -2.711295    2.680297   -0.238847
      4          6           0       -2.179103    1.531723   -0.799030
      5          7           0       -1.647010    3.596265   -0.225926
      6          6           0       -0.530160    3.005822   -0.739612
      7          7           0       -0.817113    1.737811   -1.100060
      8          6           0        4.111997    2.286907    2.563084
      9          6           0        4.889586    1.709990    1.358909
     10          6           0        3.995970    1.217545    0.249941
     11          6           0        2.618468    1.126258    0.126337
     12          7           0        4.495061    0.716843   -0.964018
     13          6           0        3.457735    0.351137   -1.769390
     14          7           0        2.290698    0.577450   -1.132524
     15          1           0       -3.655729    2.466110    2.405778
     16          1           0       -5.083642    3.493757    2.176095
     17          1           0       -3.477535    4.210486    2.059969
     18          1           0       -4.723907    2.128523    0.110946
     19          1           0       -4.513279    3.842073   -0.251254
     20          1           0       -2.679711    0.601809   -1.014292
     21          1           0       -1.698630    4.548560    0.120998
     22          1           0        0.426125    3.496590   -0.832299
     23          1           0        3.502078    3.150869    2.269237
     24          1           0        3.462885    1.530613    3.021837
     25          1           0        4.815406    2.625296    3.330494
     26          1           0        5.532339    0.884763    1.698746
     27          1           0        5.557969    2.486557    0.958598
     28          1           0        1.867526    1.389635    0.853087
     29          1           0        5.478023    0.640102   -1.204601
     30          1           0        3.574382   -0.069206   -2.756000
     31          8           0        0.560357    0.173044   -3.873003
     32          1           0        0.270572   -0.644538   -4.323358
     33          1           0        0.697551    0.902308   -4.507761
     34          6           0       -2.877874   -3.551916    2.497949
     35          1           0       -2.371553   -2.039313    3.307115
     36          1           0       -4.549669   -3.351759    1.813012
     37          1           0       -2.727270   -4.829247    3.313108
     38          6           0       -1.810363   -4.009836    1.424525
     39          1           0       -2.436306   -5.511290    0.718868
     40          1           0       -0.241840   -4.298654    2.256986
     41          6           0       -1.923053   -2.153077    0.208526
     42          1           0       -1.080867   -0.853515    0.816135
     43          1           0       -3.340956   -1.660819   -0.312571
     44          6           0       -1.116269   -2.437443   -1.070978
     45          8           0       -0.441601   -1.517871   -1.695854
     46          7           0       -1.047541   -3.696771   -1.534349
     47          1           0       -0.435594   -3.921090   -2.318892
     48          1           0       -1.633777   -4.420367   -1.124802
     49         30           0        0.398934    0.278161   -1.817480
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.557170   0.000000
     3  C    2.547253   1.503364   0.000000
     4  C    3.687692   2.638326   1.384290   0.000000
     5  N    3.183197   2.559387   1.404231   2.207692   0.000000
     6  C    4.376780   3.697768   2.261434   2.212581   1.363764
     7  N    4.643894   3.765839   2.284271   1.410004   2.215105
     8  C    8.270362   8.525927   7.386670   7.173009   6.531398
     9  C    9.105226   9.120761   7.827370   7.392892   6.985473
    10  C    8.472921   8.267637   6.882294   6.271410   6.142311
    11  C    7.230707   6.954729   5.563701   4.902795   4.941591
    12  N    9.366474   8.960677   7.504172   6.725751   6.823554
    13  C    8.844642   8.250559   6.769378   5.840319   6.242720
    14  N    7.521624   6.961743   5.499142   4.582683   5.043878
    15  H    1.099017   2.209861   2.816358   3.650246   3.498295
    16  H    1.095269   2.184297   3.481621   4.597530   4.194121
    17  H    1.100278   2.219773   2.865860   4.127417   2.992224
    18  H    2.185281   1.097621   2.115990   2.767716   3.425645
    19  H    2.193307   1.101279   2.144066   3.329587   2.876901
    20  H    4.160461   3.068724   2.218654   1.077814   3.264162
    21  H    3.168271   2.847399   2.155316   3.190394   1.014834
    22  H    5.220605   4.671902   3.295744   3.263285   2.162293
    23  H    7.578679   7.832813   6.716988   6.656705   5.739105
    24  H    7.823672   8.149133   7.076322   6.814034   6.397336
    25  H    9.029647   9.402252   8.330333   8.195854   7.440008
    26  H    9.896499   9.938077   8.656541   8.131653   7.911994
    27  H    9.694077   9.671808   8.357759   7.991449   7.385545
    28  H    6.307874   6.183213   4.880956   4.373201   4.287826
    29  H   10.359749   9.956751   8.494705   7.719525   7.775783
    30  H    9.525174   8.792270   7.307912   6.284529   6.862936
    31  O    7.980615   6.849259   5.495191   4.335893   5.467365
    32  H    8.498633   7.318101   6.052214   4.812267   6.200845
    33  H    8.281124   7.093863   5.745007   4.735609   5.575705
    34  C    6.993358   7.009062   6.808692   6.099322   7.747968
    35  H    5.799850   6.106431   5.913036   5.445159   6.690820
    36  H    6.677369   6.541336   6.631398   6.024179   7.801136
    37  H    8.378520   8.491921   8.307219   7.594215   9.202226
    38  C    7.666818   7.448031   6.952436   5.982394   7.784821
    39  H    9.035942   8.673515   8.251966   7.209313   9.190385
    40  H    8.522700   8.469881   7.812372   6.861888   8.394587
    41  C    6.084216   5.581939   4.917619   3.828639   5.772337
    42  H    5.217952   4.905144   4.032259   3.082895   4.605100
    43  H    5.457761   4.753948   4.387163   3.432035   5.523937
    44  C    7.077217   6.338135   5.424741   4.117991   6.115671
    45  O    6.986370   6.130613   4.989889   3.622599   5.456013
    46  N    8.333888   7.572317   6.716651   5.399840   7.433687
    47  H    9.088517   8.244596   7.285857   5.923087   7.896749
    48  H    8.621913   7.937381   7.236394   5.985890   8.066879
    49  Zn   6.508899   5.649726   4.235076   3.042192   4.210551
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349117   0.000000
     8  C    5.742322   6.165733   0.000000
     9  C    5.954546   6.213994   1.545159   0.000000
    10  C    4.966186   5.025829   2.551006   1.506938   0.000000
    11  C    3.767822   3.698819   3.084716   2.649143   1.386046
    12  N    5.526539   5.411107   3.879728   2.556947   1.404809
    13  C    4.900112   4.543698   4.790157   3.699046   2.262313
    14  N    3.742808   3.317527   4.460594   3.774137   2.286676
    15  H    4.466985   4.569361   7.771385   8.642341   8.047052
    16  H    5.428962   5.658604   9.282565  10.164393   9.556703
    17  H    4.239799   4.814328   7.845654   8.760861   8.251496
    18  H    4.368137   4.108799   9.171220   9.703187   8.768436
    19  H    4.099152   4.337053   9.205130   9.775084   8.918894
    20  H    3.236556   2.183375   7.859037   8.009645   6.822179
    21  H    2.118021   3.188787   6.696436   7.279732   6.598543
    22  H    1.078853   2.170401   5.155348   5.283542   4.371394
    23  H    5.033205   5.657235   1.097624   2.197728   2.838878
    24  H    5.680594   5.945700   1.097170   2.198404   2.840000
    25  H    6.729460   7.220991   1.094627   2.174956   3.484687
    26  H    6.870107   6.991176   2.174962   1.099827   2.137804
    27  H    6.341834   6.740947   2.169117   1.100018   2.133642
    28  H    3.301159   3.338158   2.960885   3.080801   2.218936
    29  H    6.473878   6.390980   4.332833   2.839454   2.155368
    30  H    5.510797   5.029183   5.842342   4.672021   3.296839
    31  O    4.362568   3.469169   7.648907   6.962567   5.467457
    32  H    5.177792   4.153107   8.412670   7.692026   6.185549
    33  H    4.486757   3.821609   7.973231   7.255572   5.797816
    34  C    7.680983   6.721133   9.107931   9.450847   8.663200
    35  H    6.724591   6.008839   7.829826   8.401007   7.778097
    36  H    7.942995   6.951380  10.362510  10.720403   9.815787
    37  H    9.090662   8.139472   9.898372  10.227269   9.547180
    38  C    7.452642   6.355747   8.718924   8.809656   7.900548
    39  H    8.848828   7.647206  10.348589  10.306563   9.320477
    40  H    7.900513   6.931062   7.900583   7.952477   7.239870
    41  C    5.427095   4.251413   7.853613   7.915727   6.811582
    42  H    4.197393   3.233627   6.315055   6.520159   5.512182
    43  H    5.464474   4.305881   8.910692   9.049753   7.901385
    44  C    5.484748   4.186059   7.928472   7.692584   6.421741
    45  O    4.624504   3.330983   7.304118   6.940621   5.564230
    46  N    6.769346   5.456774   8.900236   8.535426   7.264379
    47  H    7.105292   5.801230   9.113369   8.578626   7.255566
    48  H    7.517621   6.212142   9.570891   9.290015   8.085173
    49  Zn   3.076548   2.030773   6.083687   5.683797   4.253862
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208642   0.000000
    13  C    2.213360   1.363236   0.000000
    14  N    1.411863   2.215185   1.348625   0.000000
    15  H    6.808568   8.991709   8.515075   7.172629   0.000000
    16  H    8.314388  10.455769   9.919578   8.592595   1.774190
    17  H    7.100186   9.214789   8.812295   7.527515   1.787229
    18  H    7.410482   9.388171   8.581027   7.290866   2.553669
    19  H    7.640683   9.561657   8.833370   7.597927   3.112633
    20  H    5.444885   7.175870   6.188800   4.971874   4.015608
    21  H    5.509039   7.363500   6.912310   5.766782   3.658833
    22  H    3.368059   4.929563   4.467961   3.476801   5.311173
    23  H    3.077635   4.167065   4.914364   4.434175   7.191783
    24  H    3.043100   4.196981   4.934273   4.420550   7.206202
    25  H    4.164165   4.710376   5.746641   5.521445   8.522943
    26  H    3.319854   2.862595   4.076360   4.314947   9.349927
    27  H    3.344210   2.821013   4.051287   4.323487   9.326681
    28  H    1.077704   3.264730   3.237997   2.186634   5.837464
    29  H    3.191363   1.014881   2.117558   3.188755   9.989723
    30  H    3.263553   2.162574   1.078746   2.168336   9.238305
    31  O    4.597734   4.923394   3.584927   3.266167   7.902951
    32  H    5.333678   5.566403   4.203823   3.969331   8.388876
    33  H    5.021448   5.197461   3.926968   3.746448   8.318266
    34  C    7.597344   9.196070   8.578108   7.546267   6.068788
    35  H    6.711073   8.543381   8.091091   6.949420   4.770781
    36  H    8.618567  10.299153   9.521741   8.420539   5.915918
    37  H    8.613969  10.060566   9.535326   8.612550   7.409960
    38  C    6.905020   8.234380   7.547982   6.663362   6.804859
    39  H    8.364142   9.469193   8.677511   7.927482   8.244486
    40  H    6.492357   7.613692   7.177681   6.455921   7.578839
    41  C    5.602339   7.127657   6.255886   5.197104   5.400645
    42  H    4.252106   6.060194   5.360507   4.148782   4.491857
    43  H    6.593570   8.214672   7.238265   6.115366   4.951771
    44  C    5.299225   6.438012   5.402357   4.549812   6.525451
    45  O    4.435743   5.468104   4.324744   3.489007   6.559428
    46  N    6.281649   7.108144   6.061214   5.438223   7.765844
    47  H    6.386091   6.903439   5.806193   5.392309   8.572519
    48  H    7.100140   7.998715   7.007584   6.354506   7.998553
    49  Zn   3.069858   4.207030   3.060049   2.034087   6.250065
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762602   0.000000
    18  H    2.501622   3.112348   0.000000
    19  H    2.517669   2.559345   1.764031   0.000000
    20  H    4.931613   4.807302   2.788503   3.800461   0.000000
    21  H    4.098090   2.653000   3.874143   2.925738   4.222351
    22  H    6.277577   4.910542   5.411483   4.985447   4.249599
    23  H    8.593069   7.062689   8.565643   8.430693   7.449415
    24  H    8.809786   7.501756   8.709440   8.926094   7.408407
    25  H   10.003900   8.538146  10.080216  10.066470   8.896540
    26  H   10.942292   9.610866  10.452685  10.651883   8.653230
    27  H   10.758282   9.264193  10.322968  10.233826   8.677784
    28  H    7.382169   6.163071   6.674108   6.924499   4.978467
    29  H   11.450817  10.178756  10.393528  10.535065   8.160043
    30  H   10.582138   9.551904   9.050469   9.326420   6.526675
    31  O    8.914788   8.234420   6.900666   7.233300   4.342132
    32  H    9.382749   8.852482   7.231717   7.719905   4.605157
    33  H    9.209328   8.456386   7.226912   7.342535   4.868319
    34  C    7.389892   7.797840   6.432185   8.056285   5.443210
    35  H    6.264942   6.468274   5.754992   7.199978   5.073958
    36  H    6.875903   7.641859   5.741156   7.484232   5.207791
    37  H    8.724544   9.156966   7.915236   9.543914   6.944424
    38  C    8.220895   8.411715   6.920526   8.471509   5.288749
    39  H    9.498566   9.868923   7.998089   9.630179   6.358700
    40  H    9.174489   9.105713   8.124224   9.529317   6.376442
    41  C    6.763681   6.807290   5.117265   6.546945   3.107606
    42  H    6.063865   5.738924   4.760418   5.913486   2.832796
    43  H    5.983315   6.334021   4.055987   5.626714   2.459501
    44  C    7.839812   7.718379   5.938016   7.186372   3.418277
    45  O    7.852193   7.492475   5.907525   6.884361   3.157009
    46  N    9.042189   9.019352   7.082140   8.395941   4.627335
    47  H    9.838150   9.723701   7.803303   9.009402   5.214849
    48  H    9.242880   9.382635   7.346014   8.793323   5.131125
    49  Zn   7.506486   6.747207   5.778076   6.267724   3.198111
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555386   0.000000
    23  H    5.797917   4.381841   0.000000
    24  H    6.645608   5.285957   1.786945   0.000000
    25  H    7.512155   6.111774   1.768424   1.767177   0.000000
    26  H    8.258305   6.269071   3.095586   2.539750   2.491194
    27  H    7.590234   5.528409   2.527008   3.091951   2.489284
    28  H    4.819983   3.058991   2.789120   2.696020   4.044057
    29  H    8.278744   5.815480   4.719731   4.766190   4.994711
    30  H    7.576644   5.130989   5.968846   5.996270   6.770959
    31  O    6.340364   4.506647   7.432919   7.603057   8.718334
    32  H    7.113250   5.418546   8.264990   8.299038   9.483078
    33  H    6.360994   4.506994   7.671317   8.045911   9.020180
    34  C    8.523980   8.466900   9.256534   8.143205   9.901395
    35  H    7.348758   7.457076   7.906625   6.845905   8.568051
    36  H    8.567752   8.868826  10.359678   9.460435  11.213053
    37  H    9.959465   9.820787  10.177264   8.879790  10.604832
    38  C    8.657818   8.151170   8.956074   7.813777   9.568620
    39  H   10.104563   9.578180  10.616075   9.470613  11.207673
    40  H    9.217260   8.411640   8.337413   6.949125   8.641136
    41  C    6.705965   6.206504   7.861960   7.105815   8.830988
    42  H    5.481539   4.889967   6.256995   5.585236   7.293158
    43  H    6.437515   6.407799   8.754723   8.221664   9.908024
    44  C    7.110850   6.135854   7.982193   7.311994   8.954833
    45  O    6.456211   5.161734   7.285031   6.840677   8.370550
    46  N    8.435021   7.376246   9.058503   8.272141   9.899968
    47  H    8.904117   7.614098   9.304235   8.569865  10.116507
    48  H    9.055268   8.185778   9.758080   8.864803  10.539591
    49  Zn   5.137488   3.365948   5.880749   5.863055   7.177458
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.764715   0.000000
    28  H    3.794850   3.851460   0.000000
    29  H    2.914143   2.845210   4.222744   0.000000
    30  H    4.958671   4.925930   4.250539   2.556131   0.000000
    31  O    7.501435   7.326175   5.052198   5.614441   3.223465
    32  H    8.141910   8.103048   5.786510   6.204393   3.701727
    33  H    7.867414   7.484290   5.508631   5.816574   3.505519
    34  C    9.542250  10.487908   7.045801  10.054994   9.020248
    35  H    8.579544   9.427425   5.979107   9.441964   8.717616
    36  H   10.936546  11.703858   8.036333  11.206942   9.881864
    37  H   10.172375  11.300880   8.114083  10.846673   9.960065
    38  C    8.828792   9.834253   6.558025   9.036304   7.874061
    39  H   10.264938  11.310679   8.134110  10.206663   8.821528
    40  H    7.779498   9.020127   6.227117   8.312083   7.588268
    41  C    8.187313   8.834846   5.228265   8.035839   6.584279
    42  H    6.894571   7.433070   3.704876   7.023767   5.920020
    43  H    9.447790   9.899872   6.147545   9.157748   7.505030
    44  C    7.931734   8.538759   5.220305   7.278312   5.518157
    45  O    7.279005   7.686117   4.503638   6.319820   4.398939
    46  N    8.645125   9.385153   6.330007   7.842206   6.001153
    47  H    8.651812   9.366039   6.600727   7.550959   5.577453
    48  H    9.352542  10.186627   7.065924   8.728827   6.979852
    49  Zn   6.251692   6.260932   3.244081   5.128720   3.329408
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977361   0.000000
    33  H    0.976507   1.615255   0.000000
    34  C    8.141609   8.055793   9.039013   0.000000
    35  H    8.065031   8.194532   8.896338   1.788597   0.000000
    36  H    8.418276   8.259467   9.251085   1.817718   2.949415
    37  H    9.352625   9.209477  10.283293   1.522741   2.812526
    38  C    7.154062   6.978086   8.100050   1.581616   2.782452
    39  H    7.897906   7.512424   8.847200   2.683143   4.331032
    40  H    7.629965   7.544273   8.584536   2.750338   3.277662
    41  C    5.313854   5.256011   6.200509   2.847787   3.132946
    42  H    5.073013   5.318313   5.881289   3.652273   3.045811
    43  H    5.591062   5.492028   6.362294   3.419023   3.766315
    44  C    4.180558   3.964318   5.123998   4.133104   4.571865
    45  O    2.933103   2.858965   3.880948   5.259349   5.387608
    46  N    4.798969   4.339599   5.747874   4.430636   5.285825
    47  H    4.491003   3.905425   5.416672   5.413222   6.240270
    48  H    5.785003   5.302282   6.723866   3.927635   5.084843
    49  Zn   2.064530   2.673439   2.777831   6.635502   6.269590
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.784672   0.000000
    38  C    2.843903   2.253641   0.000000
    39  H    3.213569   2.698133   1.773167   0.000000
    40  H    4.432958   2.752142   1.799075   2.941424   0.000000
    41  C    3.303078   4.176970   2.222365   3.435327   3.409716
    42  H    4.389484   4.975134   3.296159   4.851963   3.827401
    43  H    2.972939   4.853977   3.298196   4.087589   4.813036
    44  C    4.576200   5.247501   3.030136   3.794019   3.912042
    45  O    5.705393   6.424889   4.221394   5.075148   4.837107
    46  N    4.856826   5.253745   3.071619   3.209071   3.922453
    47  H    5.858530   6.147841   3.988864   3.969833   4.595514
    48  H    4.274938   4.588895   2.588202   2.287638   3.659070
    49  Zn   7.130600   7.885537   5.811928   6.927437   6.161095
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.663529   0.000000
    43  H    1.588807   2.652116   0.000000
    44  C    1.539122   2.463996   2.475391   0.000000
    45  O    2.494965   2.675840   3.215613   1.300485   0.000000
    46  N    2.487393   3.689172   3.301150   1.343630   2.267345
    47  H    3.424360   4.433372   4.192288   2.054705   2.482675
    48  H    2.646139   4.098217   3.345039   2.050049   3.189337
    49  Zn   3.925206   3.225900   4.473385   3.198063   1.986711
                   46         47         48         49
    46  N    0.000000
    47  H    1.019954   0.000000
    48  H    1.017346   1.763737   0.000000
    49  Zn   4.239403   4.310633   5.166031   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.278240   -4.278160    1.318644
      2          6           0        3.260000   -3.732885   -0.139821
      3          6           0        2.003365   -2.971366   -0.457723
      4          6           0        1.782304   -1.644640   -0.785120
      5          7           0        0.724437   -3.550825   -0.436866
      6          6           0       -0.211883   -2.601039   -0.721579
      7          7           0        0.399146   -1.418002   -0.938801
      8          6           0       -4.163692   -1.201165    3.202426
      9          6           0       -4.836400   -0.242080    2.194886
     10          6           0       -3.931728    0.164824    1.060487
     11          6           0       -2.601452   -0.104262    0.779270
     12          7           0       -4.361621    0.977274   -0.001871
     13          6           0       -3.331855    1.174395   -0.873156
     14          7           0       -2.232388    0.535460   -0.424018
     15          1           0        3.180924   -3.465785    2.052412
     16          1           0        4.227173   -4.791238    1.508092
     17          1           0        2.478552   -5.012524    1.497022
     18          1           0        4.111016   -3.056208   -0.290321
     19          1           0        3.385288   -4.562158   -0.853562
     20          1           0        2.511169   -0.864429   -0.932463
     21          1           0        0.526533   -4.524910   -0.232215
     22          1           0       -1.273443   -2.789546   -0.760038
     23          1           0       -3.855570   -2.137505    2.719617
     24          1           0       -3.288629   -0.738023    3.675232
     25          1           0       -4.870138   -1.457267    3.998386
     26          1           0       -5.183304    0.658880    2.721714
     27          1           0       -5.730959   -0.728881    1.779157
     28          1           0       -1.902289   -0.679638    1.363701
     29          1           0       -5.296567    1.358365   -0.104967
     30          1           0       -3.401724    1.768494   -1.770852
     31          8           0       -0.687572    0.901609   -3.278370
     32          1           0       -0.211368    1.672015   -3.645711
     33          1           0       -1.080825    0.353550   -3.984451
     34          6           0        4.186328    2.433595    3.060708
     35          1           0        3.331787    1.004126    3.712979
     36          1           0        5.667463    1.901284    2.151322
     37          1           0        4.478170    3.549570    4.054775
     38          6           0        3.213296    3.337359    2.201681
     39          1           0        4.187121    4.706400    1.634660
     40          1           0        1.868280    3.900966    3.255224
     41          6           0        2.685216    1.749320    0.739432
     42          1           0        1.555534    0.646918    1.264654
     43          1           0        3.853035    0.982330   -0.017028
     44          6           0        1.893963    2.451692   -0.378373
     45          8           0        0.933826    1.868424   -1.033502
     46          7           0        2.154857    3.740723   -0.653464
     47          1           0        1.572288    4.250743   -1.317390
     48          1           0        2.956496    4.198227   -0.225612
     49         30           0       -0.397043    0.416335   -1.292826
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1965467      0.1501061      0.1215042
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1889.2933850528 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12277 LenP2D=   46913.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000797   -0.000292   -0.000401 Ang=  -0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.38455005     A.U. after   11 cycles
            NFock= 11  Conv=0.58D-08     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12277 LenP2D=   46913.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000688036   -0.000176230    0.001181007
      3        6          -0.000366757    0.001022228   -0.001553578
      4        6          -0.000211457    0.000723439   -0.000318957
      5        7           0.000606978   -0.000453070    0.001243161
      6        6           0.000426257    0.000144373   -0.000321762
      7        7          -0.001598689   -0.000431521   -0.000783059
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000886249    0.001106673   -0.000233948
     10        6          -0.000269937   -0.000356309    0.000458484
     11        6           0.000386795   -0.001174443    0.000492019
     12        7          -0.000077059    0.000705054   -0.000312152
     13        6          -0.000006173   -0.002322978    0.000319782
     14        7          -0.000054354    0.001958069   -0.000632761
     15        1          -0.000178655    0.001707310   -0.001282645
     16        1          -0.000103627   -0.000295002   -0.000085838
     17        1          -0.000040508   -0.001818578   -0.000454182
     18        1           0.000195091    0.001702750    0.000321312
     19        1           0.000240179   -0.001181930    0.001489517
     20        1           0.000633678    0.000501600    0.001071701
     21        1          -0.000172068   -0.000362014   -0.000104694
     22        1          -0.000283701   -0.000227152   -0.000326903
     23        1          -0.000021427   -0.000470647    0.000160262
     24        1          -0.000180835    0.000268749   -0.000038620
     25        1           0.000044875   -0.000081693   -0.000192404
     26        1          -0.000062460    0.000317494   -0.000023221
     27        1           0.000516871   -0.000536373    0.000198199
     28        1           0.000063716    0.000150894   -0.000398698
     29        1          -0.000006476    0.000249785    0.000079294
     30        1          -0.000056890    0.000234743    0.000295779
     31        8          -0.001624398    0.000098224   -0.000215408
     32        1           0.000090365   -0.000065651   -0.000153508
     33        1           0.000384654    0.000057120   -0.000067761
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.025171229   -0.072296813   -0.034917190
     36        1           0.075009509   -0.009501333    0.032558042
     37        1          -0.020662573    0.077705013   -0.032207372
     38        6          -0.016972679    0.011133920    0.015403395
     39        1           0.030766889    0.066576974    0.024976355
     40        1          -0.066126907    0.014094119   -0.042448059
     41        6          -0.002855614    0.034633503   -0.005673314
     42        1          -0.049334890   -0.068567104   -0.025225030
     43        1           0.076177812   -0.029544714    0.036410489
     44        6           0.004469669    0.008155457    0.003338662
     45        8          -0.000238305    0.000115636    0.001793534
     46        7          -0.005424233   -0.000502691   -0.001843527
     47        1          -0.005205543    0.000477508    0.001827825
     48        1           0.005986568   -0.000453741    0.000914346
     49       30           0.000499710   -0.000920546    0.002880211
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.077705013 RMS     0.018745758

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.089079247 RMS     0.014970823
 Search for a local minimum.
 Step number  72 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   72   64
 ITU=  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.99999.
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 1 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 2 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 3 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 4 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 5 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 6 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 7 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 8 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry= 9 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.26595279 RMS(Int)=  0.25031248
 Iteration  2 RMS(Cart)=  0.15186772 RMS(Int)=  0.21455338
 Iteration  3 RMS(Cart)=  0.13432392 RMS(Int)=  0.17549141
 Iteration  4 RMS(Cart)=  0.13065768 RMS(Int)=  0.13845166
 Iteration  5 RMS(Cart)=  0.12805985 RMS(Int)=  0.10578129
 Iteration  6 RMS(Cart)=  0.07593450 RMS(Int)=  0.07576132
 Iteration  7 RMS(Cart)=  0.05288463 RMS(Int)=  0.04787286
 Iteration  8 RMS(Cart)=  0.04592068 RMS(Int)=  0.02287412
 Iteration  9 RMS(Cart)=  0.02084204 RMS(Int)=  0.00244203
 Iteration 10 RMS(Cart)=  0.00244133 RMS(Int)=  0.00001299
 New curvilinear step failed, DQL= 8.40D-07 SP=-3.43D-01.
 ITry=10 IFail=1 DXMaxC= 4.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=T
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.16198754 RMS(Int)=  0.22941185 XScale=  5.90932588
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.16153117 RMS(Int)=  0.20705120 XScale=  3.36499574
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.16362128 RMS(Int)=  0.20441057 XScale=  2.36176805
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.18145338 RMS(Int)=  0.20633498 XScale=  1.74709385
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.27762482 RMS(Int)=  0.17882729 XScale=  1.24145498
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.28659854 RMS(Int)=  0.09621402 XScale=  0.84348783
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.05731971 RMS(Int)=  0.14632676 XScale=  1.16446036
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.06818266 RMS(Int)=  0.10714634 XScale=  1.05917641
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.08794259 RMS(Int)=  0.06805728 XScale=  0.91970495
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.05276555 RMS(Int)=  0.07893035 XScale=  0.97532145
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.01055311 RMS(Int)=  0.10076472 XScale=  1.04269871
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.01090858 RMS(Int)=  0.09431447 XScale=  1.02556127
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.01129724 RMS(Int)=  0.08785592 XScale=  1.00776100
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.01172359 RMS(Int)=  0.08148390 XScale=  0.98929745
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.01031676 RMS(Int)=  0.08221690 XScale=  0.99152040
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00206335 RMS(Int)=  0.08669321 XScale=  1.00452325
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00207693 RMS(Int)=  0.08553377 XScale=  1.00126461
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00209074 RMS(Int)=  0.08437834 XScale=  0.99798514
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00205728 RMS(Int)=  0.08439668 XScale=  0.99803765
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00041146 RMS(Int)=  0.08530495 XScale=  1.00061965
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00041199 RMS(Int)=  0.08507630 XScale=  0.99997388
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00041253 RMS(Int)=  0.08484781 XScale=  0.99932731
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00041307 RMS(Int)=  0.08461949 XScale=  0.99867993
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00041109 RMS(Int)=  0.08462059 XScale=  0.99868304
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00008222 RMS(Int)=  0.08480231 XScale=  0.99919847
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00008224 RMS(Int)=  0.08475681 XScale=  0.99906960
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00008226 RMS(Int)=  0.08471133 XScale=  0.99894070
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00008221 RMS(Int)=  0.08471136 XScale=  0.99894078
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00001644 RMS(Int)=  0.08474772 XScale=  0.99904384
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00001644 RMS(Int)=  0.08473863 XScale=  0.99901808
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00001644 RMS(Int)=  0.08472953 XScale=  0.99899231
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00001644 RMS(Int)=  0.08472954 XScale=  0.99899231
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000329 RMS(Int)=  0.08473681 XScale=  0.99901292
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000329 RMS(Int)=  0.08473499 XScale=  0.99900777
 RedQX1 iteration    14 Try  3 RMS(Cart)=  0.00000329 RMS(Int)=  0.08473317 XScale=  0.99900262
 RedQX1 iteration    14 Try  4 RMS(Cart)=  0.00000329 RMS(Int)=  0.08473135 XScale=  0.99899747
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000329 RMS(Int)=  0.08473135 XScale=  0.99899747
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000066 RMS(Int)=  0.08473281 XScale=  0.99900159
 RedQX1 iteration    16 Try  2 RMS(Cart)=  0.00000066 RMS(Int)=  0.08473244 XScale=  0.99900056
 RedQX1 iteration    16 Try  3 RMS(Cart)=  0.00000066 RMS(Int)=  0.08473208 XScale=  0.99899953
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000066 RMS(Int)=  0.08473208 XScale=  0.99899953
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.08473237 XScale=  0.99900035
 RedQX1 iteration    18 Try  2 RMS(Cart)=  0.00000013 RMS(Int)=  0.08473230 XScale=  0.99900015
 RedQX1 iteration    18 Try  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.08473223 XScale=  0.99899994
 RedQX1 iteration    19 Try  1 RMS(Cart)=  0.00000013 RMS(Int)=  0.08473223 XScale=  0.99899994
 RedQX1 iteration    20 Try  1 RMS(Cart)=  0.00000003 RMS(Int)=  0.08473228 XScale=  0.99900010
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00040437 RMS(Int)=  0.00048116 XScale=  4.31787973
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00041871 RMS(Int)=  0.00038511 XScale=  2.19519564
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00044351 RMS(Int)=  0.00030984 XScale=  1.49098071
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00049025 RMS(Int)=  0.00026339 XScale=  1.14303922
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00061432 RMS(Int)=  0.00024476 XScale=  0.94152758
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00012286 RMS(Int)=  0.00025183 XScale=  1.10009546
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00013000 RMS(Int)=  0.00023773 XScale=  1.06347137
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00014259 RMS(Int)=  0.00021727 XScale=  1.03437441
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00017332 RMS(Int)=  0.00018230 XScale=  1.01501567
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00029964 RMS(Int)=  0.00015057 XScale=  0.99342604
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00005993 RMS(Int)=  0.00016421 XScale=  1.01677576
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00007181 RMS(Int)=  0.00014515 XScale=  1.01810164
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00009160 RMS(Int)=  0.00013388 XScale=  1.01544682
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00013080 RMS(Int)=  0.00015999 XScale=  0.99731673
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00005232 RMS(Int)=  0.00013739 XScale=  1.01119511
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00006261 RMS(Int)=  0.00015245 XScale=  1.00206297
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00007960 RMS(Int)=  0.00018277 XScale=  0.98515412
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00004776 RMS(Int)=  0.00016898 XScale=  0.99291107
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00000955 RMS(Int)=  0.00015529 XScale=  1.00048195
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67625   0.00083   0.00003   0.00000   0.00017  -7.67607
    Y1        6.25078   0.00051  -0.00004   0.00000  -0.00024   6.25054
    Z1        3.45363   0.00088   0.00001   0.00000   0.00003   3.45366
    X8        7.77055  -0.00032   0.00003   0.00000   0.00015   7.77070
    Y8        4.32163   0.00051   0.00004   0.00000   0.00026   4.32189
    Z8        4.84353   0.00080   0.00000   0.00000  -0.00001   4.84352
   X34       -5.43839  -0.00152  -0.00006   0.00000  -0.00033  -5.43872
   Y34       -6.71215   0.03108   0.00000   0.00000  -0.00002  -6.71217
   Z34        4.72044  -0.02408   0.00000   0.00000  -0.00002   4.72042
    R1        2.94263  -0.00285  -0.01123   0.00000   0.00986   2.95249
    R2        2.07684  -0.00205  -0.00569   0.00000   0.00513   2.08197
    R3        2.06976   0.00002  -0.00029   0.00000   0.00034   2.07010
    R4        2.07922  -0.00161  -0.00393   0.00000   0.00635   2.08558
    R5        2.84095   0.00001  -0.00117   0.00000   0.00474   2.84568
    R6        2.07420  -0.00152  -0.00381   0.00000   0.00526   2.07947
    R7        2.08112  -0.00175  -0.00392   0.00000   0.00537   2.08649
    R8        2.61593  -0.00047   0.00118   0.00000   0.01354   2.62947
    R9        2.65361  -0.00019  -0.00117   0.00000   0.00113   2.65475
   R10        2.66452  -0.00048   0.00032   0.00000   0.00509   2.66961
   R11        2.03677  -0.00094   0.00005   0.00000   0.00594   2.04272
   R12        2.57714   0.00008  -0.00247   0.00000  -0.00240   2.57474
   R13        1.91776  -0.00037  -0.00061   0.00000   0.00458   1.92234
   R14        2.54946  -0.00016   0.00090   0.00000   0.00834   2.55781
   R15        2.03874  -0.00033  -0.00052   0.00000   0.00146   2.04019
   R16        3.83761   0.00056  -0.00380   0.00000   0.00159   3.83919
   R17        2.91993  -0.00105  -0.00271   0.00000   0.00131   2.92124
   R18        2.07421  -0.00040  -0.00121   0.00000   0.00226   2.07647
   R19        2.07335  -0.00009   0.00037   0.00000   0.00345   2.07681
   R20        2.06854  -0.00013  -0.00068   0.00000   0.00184   2.07038
   R21        2.84770  -0.00080  -0.00245   0.00000  -0.00139   2.84631
   R22        2.07837  -0.00028   0.00003   0.00000   0.00323   2.08160
   R23        2.07873  -0.00014  -0.00043   0.00000   0.00254   2.08127
   R24        2.61925  -0.00058  -0.00082   0.00000  -0.00370   2.61555
   R25        2.65470  -0.00019  -0.00084   0.00000   0.00509   2.65979
   R26        2.66803  -0.00064  -0.00120   0.00000   0.00197   2.67000
   R27        2.03657  -0.00028  -0.00068   0.00000   0.00214   2.03871
   R28        2.57614  -0.00008   0.00052   0.00000   0.00399   2.58014
   R29        1.91785  -0.00004   0.00014   0.00000   0.00012   1.91797
   R30        2.54853  -0.00002   0.00032   0.00000   0.00239   2.55092
   R31        2.03854  -0.00037  -0.00077   0.00000   0.00424   2.04277
   R32        3.84387  -0.00055  -0.01099   0.00000  -0.01222   3.83165
   R33        1.84695   0.00010  -0.00067   0.00000  -0.00075   1.84620
   R34        1.84533   0.00014  -0.00019   0.00000  -0.00048   1.84485
   R35        3.90140   0.00034   0.00428   0.00000   0.00589   3.90729
   R36        3.37996  -0.08406  -1.30432   0.00000  -0.85608   2.52387
   R37        3.43499  -0.08230  -1.35975   0.00000  -0.96600   2.46899
   R38        2.87756  -0.08447  -0.80875   0.00000  -0.50838   2.36918
   R39        2.98882  -0.03802  -0.07197   0.00000   0.00358   2.99241
   R40        3.35080  -0.07718  -1.27302   0.00000  -0.92778   2.42302
   R41        3.39976  -0.07956  -1.32026   0.00000  -0.90318   2.49658
   R42        4.19966  -0.05528  -1.26659   0.00000  -0.90204   3.29763
   R43        3.14361  -0.08776  -1.06109   0.00000  -0.77906   2.36455
   R44        3.00241  -0.08908  -0.93116   0.00000  -0.65485   2.34756
   R45        2.90852  -0.00835  -0.03509   0.00000  -0.02752   2.88100
   R46        2.45756  -0.00305  -0.01438   0.00000  -0.00705   2.45051
   R47        2.53909  -0.00010  -0.00203   0.00000   0.00377   2.54286
   R48        3.75434  -0.00176  -0.00980   0.00000  -0.00788   3.74646
   R49        1.92743  -0.00463  -0.00913   0.00000   0.00294   1.93037
   R50        1.92251  -0.00276  -0.00715   0.00000   0.00431   1.92681
    A1        1.94492  -0.00034   0.00043   0.00000   0.00152   1.94644
    A2        1.91367   0.00008   0.00041   0.00000   0.00325   1.91691
    A3        1.95740  -0.00029   0.00194   0.00000   0.00203   1.95943
    A4        1.88336   0.00026   0.00162   0.00000  -0.00315   1.88022
    A5        1.89733  -0.00018  -0.00787   0.00000  -0.00380   1.89353
    A6        1.86398   0.00053   0.00357   0.00000  -0.00017   1.86381
    A7        1.96625   0.00071   0.01103   0.00000   0.02206   1.98831
    A8        1.91263  -0.00075   0.00012   0.00000   0.00018   1.91282
    A9        1.91985  -0.00041  -0.00634   0.00000  -0.01000   1.90984
   A10        1.88263   0.00030   0.00379   0.00000  -0.00240   1.88023
   A11        1.91716   0.00017  -0.00249   0.00000  -0.00973   1.90743
   A12        1.86205  -0.00005  -0.00699   0.00000  -0.00127   1.86078
   A13        2.30363  -0.00074   0.00424   0.00000   0.01030   2.31393
   A14        2.15212   0.00092  -0.00396   0.00000  -0.01168   2.14044
   A15        1.82716  -0.00019  -0.00003   0.00000   0.00162   1.82878
   A16        1.91398   0.00045  -0.00046   0.00000  -0.00302   1.91095
   A17        2.23715  -0.00026  -0.00208   0.00000   0.00051   2.23766
   A18        2.13189  -0.00018   0.00263   0.00000   0.00254   2.13443
   A19        1.91221  -0.00005   0.00072   0.00000  -0.00059   1.91162
   A20        2.18547  -0.00016  -0.00250   0.00000  -0.00132   2.18415
   A21        2.18547   0.00021   0.00180   0.00000   0.00194   2.18741
   A22        1.91067   0.00003   0.00057   0.00000   0.00472   1.91539
   A23        2.16677   0.00020   0.00066   0.00000  -0.00311   2.16367
   A24        2.20574  -0.00023  -0.00123   0.00000  -0.00163   2.20411
   A25        1.86063  -0.00024  -0.00067   0.00000  -0.00260   1.85803
   A26        2.15171   0.00156   0.04221   0.00000   0.05491   2.20662
   A27        2.26865  -0.00133  -0.03934   0.00000  -0.05012   2.21853
   A28        1.94431   0.00012   0.00089   0.00000  -0.00015   1.94416
   A29        1.94573   0.00029   0.00013   0.00000  -0.00155   1.94418
   A30        1.91601  -0.00026  -0.00066   0.00000   0.00200   1.91801
   A31        1.90261  -0.00032  -0.00242   0.00000   0.00064   1.90325
   A32        1.87699   0.00011   0.00156   0.00000  -0.00015   1.87684
   A33        1.87563   0.00005   0.00053   0.00000  -0.00076   1.87487
   A34        1.97915  -0.00074  -0.00577   0.00000  -0.00999   1.96916
   A35        1.91075   0.00008  -0.00148   0.00000  -0.00231   1.90844
   A36        1.90265   0.00044   0.00551   0.00000   0.00766   1.91031
   A37        1.90578   0.00023   0.00058   0.00000   0.00106   1.90684
   A38        1.89991   0.00037   0.00594   0.00000   0.00672   1.90663
   A39        1.86194  -0.00036  -0.00473   0.00000  -0.00271   1.85923
   A40        2.31379  -0.00025  -0.00689   0.00000  -0.01324   2.30055
   A41        2.14329   0.00005   0.00680   0.00000   0.01335   2.15663
   A42        1.82611   0.00020   0.00006   0.00000  -0.00014   1.82597
   A43        1.91329  -0.00003  -0.00008   0.00000  -0.00008   1.91321
   A44        2.23479   0.00019   0.00112   0.00000  -0.00091   2.23389
   A45        2.13472  -0.00015  -0.00086   0.00000   0.00109   2.13580
   A46        1.91325  -0.00014   0.00061   0.00000   0.00172   1.91496
   A47        2.18450  -0.00009  -0.00105   0.00000  -0.00095   2.18355
   A48        2.18544   0.00023   0.00043   0.00000  -0.00077   2.18467
   A49        1.91184  -0.00022  -0.00146   0.00000  -0.00506   1.90678
   A50        2.16829   0.00013   0.00008   0.00000   0.00228   2.17057
   A51        2.20292   0.00010   0.00152   0.00000   0.00291   2.20583
   A52        1.86021   0.00020   0.00094   0.00000   0.00364   1.86385
   A53        2.18139   0.00012  -0.01552   0.00000  -0.01799   2.16340
   A54        2.24094  -0.00030   0.01515   0.00000   0.01496   2.25589
   A55        1.94642  -0.00007   0.00006   0.00000   0.00014   1.94655
   A56        2.06938   0.00017   0.01249   0.00000   0.01244   2.08182
   A57        2.23974  -0.00005   0.00025   0.00000   0.00025   2.23999
   A58        1.91527  -0.00434  -0.02713   0.00000  -0.02584   1.88943
   A59        2.02552  -0.01703  -0.14559   0.00000  -0.19867   1.82685
   A60        1.93995   0.00288   0.00422   0.00000   0.03734   1.97728
   A61        1.96606  -0.01551  -0.08617   0.00000   0.01230   1.97836
   A62        1.97894  -0.00109  -0.03681   0.00000  -0.03117   1.94778
   A63        1.62452   0.04078   0.30259   0.00000   0.21767   1.84219
   A64        1.85146  -0.00715   0.05945   0.00000   0.12191   1.97337
   A65        1.89747  -0.00729  -0.00608   0.00000   0.00829   1.90576
   A66        1.66617   0.03496   0.28153   0.00000   0.19790   1.86407
   A67        1.93476   0.00682  -0.06652   0.00000  -0.10517   1.82959
   A68        2.06214  -0.01152  -0.14526   0.00000  -0.16731   1.89483
   A69        2.01697  -0.01177  -0.09014   0.00000  -0.01776   1.99921
   A70        2.01215  -0.00659  -0.10949   0.00000  -0.10022   1.91193
   A71        2.07552  -0.01194  -0.15099   0.00000  -0.15660   1.91893
   A72        1.84827   0.02007   0.17323   0.00000   0.10969   1.95796
   A73        1.90664   0.00409  -0.04826   0.00000  -0.01755   1.88909
   A74        1.75443  -0.00007   0.11805   0.00000   0.14210   1.89652
   A75        1.82594  -0.00172   0.05101   0.00000   0.06202   1.88796
   A76        2.14211  -0.00097  -0.00918   0.00000  -0.00588   2.13623
   A77        2.07907  -0.00321  -0.00508   0.00000  -0.00559   2.07348
   A78        2.06065   0.00427   0.01552   0.00000   0.01273   2.07338
   A79        2.09681   0.00016   0.01045   0.00000   0.01028   2.10709
   A80        2.09246   0.00194   0.02368   0.00000   0.01907   2.11153
   A81        2.09319  -0.00203  -0.03361   0.00000  -0.02880   2.06439
   A82        1.90942   0.00038   0.02077   0.00000   0.02571   1.93514
   A83        2.02100  -0.00108  -0.08293   0.00000  -0.09850   1.92250
   A84        1.95499   0.00116   0.07544   0.00000   0.09380   2.04879
   A85        1.84423   0.00074   0.04558   0.00000   0.05355   1.89778
   A86        2.10119  -0.00096  -0.05868   0.00000  -0.07914   2.02206
   A87        1.61882  -0.00058  -0.01804   0.00000  -0.01510   1.60372
   A88        2.88201  -0.00040  -0.07210   0.00000  -0.09876   2.78325
   A89        3.66023   0.00068  -0.08048   0.00000  -0.09884   3.56139
    D1       -1.02208   0.00031   0.00759   0.00000   0.00295  -1.01912
    D2        1.07395   0.00063   0.01979   0.00000   0.01470   1.08865
    D3        3.11582  -0.00011   0.00773   0.00000   0.00747   3.12330
    D4       -3.10602   0.00015   0.00504   0.00000   0.00380  -3.10223
    D5       -1.01000   0.00047   0.01724   0.00000   0.01555  -0.99445
    D6        1.03188  -0.00028   0.00517   0.00000   0.00831   1.04019
    D7        1.10955  -0.00038  -0.00091   0.00000   0.00059   1.11014
    D8       -3.07761  -0.00006   0.01129   0.00000   0.01234  -3.06527
    D9       -1.03574  -0.00080  -0.00077   0.00000   0.00511  -1.03063
   D10        2.02556  -0.00082   0.08477   0.00000   0.08993   2.11549
   D11       -1.08621  -0.00040   0.06699   0.00000   0.07079  -1.01542
   D12       -0.08767  -0.00053   0.07496   0.00000   0.07728  -0.01040
   D13        3.08374  -0.00011   0.05717   0.00000   0.05813  -3.14131
   D14       -2.11083  -0.00073   0.08250   0.00000   0.08523  -2.02561
   D15        1.06058  -0.00031   0.06471   0.00000   0.06608   1.12667
   D16       -3.09996   0.00011  -0.02600   0.00000  -0.03077  -3.13072
   D17        0.06137  -0.00038  -0.03265   0.00000  -0.03228   0.02909
   D18        0.01587  -0.00024  -0.01066   0.00000  -0.01430   0.00157
   D19       -3.10599  -0.00073  -0.01731   0.00000  -0.01581  -3.12180
   D20        3.10451   0.00018   0.02310   0.00000   0.02602   3.13053
   D21       -0.02729  -0.00023   0.02057   0.00000   0.02152  -0.00577
   D22       -0.01417   0.00052   0.00940   0.00000   0.01123  -0.00293
   D23        3.13722   0.00010   0.00686   0.00000   0.00674  -3.13923
   D24       -0.01202  -0.00012   0.00818   0.00000   0.01234   0.00033
   D25        3.06470  -0.00033   0.07397   0.00000   0.07978  -3.13870
   D26        3.11126   0.00033   0.01432   0.00000   0.01373   3.12498
   D27       -0.09521   0.00013   0.08010   0.00000   0.08116  -0.01404
   D28        0.00721  -0.00062  -0.00466   0.00000  -0.00392   0.00328
   D29       -3.13278  -0.00030  -0.00820   0.00000  -0.01103   3.13938
   D30        3.13901  -0.00020  -0.00214   0.00000   0.00056   3.13957
   D31       -0.00097   0.00011  -0.00568   0.00000  -0.00654  -0.00751
   D32        0.00283   0.00045  -0.00207   0.00000  -0.00502  -0.00220
   D33       -3.06798   0.00052  -0.07380   0.00000  -0.07840   3.13680
   D34       -3.14042   0.00012   0.00157   0.00000   0.00228  -3.13814
   D35        0.07195   0.00019  -0.07016   0.00000  -0.07109   0.00086
   D36       -2.57594   0.00005   0.02046   0.00000   0.02223  -2.55370
   D37        1.62642  -0.00047   0.00280   0.00000   0.00159   1.62801
   D38       -0.20005   0.00013   0.03022   0.00000   0.02560  -0.17445
   D39        0.48449  -0.00012   0.10273   0.00000   0.10648   0.59098
   D40       -1.59633  -0.00064   0.08508   0.00000   0.08584  -1.51049
   D41        2.86038  -0.00004   0.11249   0.00000   0.10986   2.97023
   D42       -1.06474  -0.00009   0.00337   0.00000   0.00162  -1.06312
   D43        3.08553   0.00007   0.00765   0.00000   0.00874   3.09428
   D44        1.05476   0.00021   0.01104   0.00000   0.00897   1.06373
   D45        1.06495  -0.00020   0.00098   0.00000   0.00123   1.06618
   D46       -1.06797  -0.00005   0.00527   0.00000   0.00836  -1.05961
   D47       -3.09874   0.00009   0.00866   0.00000   0.00858  -3.09015
   D48        3.14130  -0.00013   0.00129   0.00000   0.00060  -3.14128
   D49        1.00838   0.00003   0.00558   0.00000   0.00773   1.01611
   D50       -1.02239   0.00017   0.00897   0.00000   0.00796  -1.01443
   D51       -0.05979   0.00018  -0.00034   0.00000   0.00198  -0.05781
   D52        3.08470   0.00007   0.00608   0.00000   0.00975   3.09445
   D53        2.07589  -0.00006  -0.00575   0.00000  -0.00700   2.06888
   D54       -1.06281  -0.00017   0.00067   0.00000   0.00076  -1.06205
   D55       -2.18083  -0.00015  -0.00778   0.00000  -0.00592  -2.18674
   D56        0.96366  -0.00027  -0.00136   0.00000   0.00185   0.96552
   D57       -3.13511  -0.00034   0.00228   0.00000   0.00643  -3.12868
   D58       -0.02309   0.00012   0.01013   0.00000   0.01054  -0.01255
   D59        0.00397  -0.00024  -0.00326   0.00000  -0.00024   0.00373
   D60        3.11598   0.00022   0.00459   0.00000   0.00388   3.11986
   D61       -3.14015  -0.00005  -0.00780   0.00000  -0.01166   3.13137
   D62        0.00052   0.00004  -0.00870   0.00000  -0.00983  -0.00931
   D63        0.00365  -0.00014  -0.00287   0.00000  -0.00565  -0.00200
   D64       -3.13887  -0.00004  -0.00377   0.00000  -0.00382   3.14050
   D65       -0.01015   0.00053   0.00822   0.00000   0.00599  -0.00416
   D66       -3.11570   0.00020  -0.01555   0.00000  -0.02072  -3.13642
   D67       -3.12418   0.00010   0.00087   0.00000   0.00219  -3.12199
   D68        0.05345  -0.00023  -0.02290   0.00000  -0.02452   0.02893
   D69       -0.01028   0.00049   0.00824   0.00000   0.00974  -0.00054
   D70       -3.13505   0.00002  -0.00562   0.00000  -0.00315  -3.13820
   D71        3.13223   0.00039   0.00914   0.00000   0.00791   3.14014
   D72        0.00746  -0.00008  -0.00471   0.00000  -0.00498   0.00248
   D73        0.01236  -0.00062  -0.00996   0.00000  -0.00954   0.00282
   D74        3.11628  -0.00026   0.01459   0.00000   0.01814   3.13442
   D75        3.13672  -0.00013   0.00423   0.00000   0.00366   3.14038
   D76       -0.04255   0.00023   0.02878   0.00000   0.03135  -0.01120
   D77        0.58135   0.00055  -0.08795   0.00000  -0.07482   0.50653
   D78        2.76833  -0.00007  -0.14781   0.00000  -0.14571   2.62262
   D79       -1.71991  -0.00069  -0.16657   0.00000  -0.16545  -1.88536
   D80       -2.51617   0.00013  -0.11683   0.00000  -0.10737  -2.62354
   D81       -0.32918  -0.00049  -0.17670   0.00000  -0.17826  -0.50744
   D82        1.46576  -0.00111  -0.19546   0.00000  -0.19800   1.26776
   D83       -2.06981  -0.00017   0.01575   0.00000   0.01065  -2.05916
   D84        2.09720  -0.00053   0.00965   0.00000   0.00301   2.10021
   D85       -0.04341   0.00053   0.06889   0.00000   0.08136   0.03795
   D86        0.79846   0.00007   0.08807   0.00000   0.08318   0.88164
   D87       -1.31772  -0.00029   0.08197   0.00000   0.07554  -1.24218
   D88        2.82485   0.00077   0.14121   0.00000   0.15389   2.97874
   D89        3.13591   0.00207  -0.01915   0.00000  -0.07576   3.06015
   D90        1.05437   0.00177   0.03034   0.00000  -0.02366   1.03070
   D91       -1.02864   0.00142  -0.01185   0.00000  -0.11140  -1.14005
   D92       -0.97991  -0.00227  -0.07797   0.00000  -0.10515  -1.08506
   D93       -3.06146  -0.00257  -0.02848   0.00000  -0.05306  -3.11451
   D94        1.13872  -0.00292  -0.07067   0.00000  -0.14080   0.99792
   D95        1.05023   0.00077  -0.02149   0.00000   0.02106   1.07130
   D96       -1.03131   0.00047   0.02800   0.00000   0.07316  -0.95815
   D97       -3.11432   0.00012  -0.01418   0.00000  -0.01459  -3.12890
   D98        1.37733  -0.00886  -0.26100   0.00000  -0.35103   1.02630
   D99       -0.93771   0.00607   0.01976   0.00000  -0.10985  -1.04756
   D100      -2.98331   0.00011  -0.07069   0.00000  -0.16590   3.13398
   D101      -2.95951   0.00054  -0.08487   0.00000  -0.16425  -3.12376
   D102       1.00863   0.01547   0.19590   0.00000   0.07693   1.08556
   D103      -1.03696   0.00951   0.10545   0.00000   0.02088  -1.01608
   D104      -0.60838  -0.01649  -0.37989   0.00000  -0.47763  -1.08601
   D105      -2.92342  -0.00156  -0.09912   0.00000  -0.23645   3.12332
   D106       1.31417  -0.00752  -0.18957   0.00000  -0.29250   1.02167
   D107      -2.56735  -0.00282  -1.19271   0.00000  -1.54972   2.16611
   D108       0.51722  -0.00064  -1.15049   0.00000  -1.50744  -0.99022
   D109      -0.46759  -0.00249  -1.16348   0.00000  -1.53293  -2.00052
   D110       2.61699  -0.00031  -1.12126   0.00000  -1.49065   1.12633
   D111       1.50912   0.00135  -1.14704   0.00000  -1.46251   0.04661
   D112      -1.68949   0.00353  -1.10482   0.00000  -1.42023  -3.10973
   D113      -0.51224   0.00042  -0.21930   0.00000  -0.22803  -0.74028
   D114       1.62021   0.00118  -0.17026   0.00000  -0.17751   1.44270
   D115      -2.62889   0.00133  -0.16972   0.00000  -0.17737  -2.80626
   D116       2.78752  -0.00064  -0.25673   0.00000  -0.24300   2.54452
   D117      -1.36321   0.00011  -0.20769   0.00000  -0.19247  -1.55568
   D118       0.67087   0.00026  -0.20714   0.00000  -0.19234   0.47854
   D119      -3.02348  -0.00327  -0.08238   0.00000  -0.08795  -3.11144
   D120       0.15906  -0.00516  -0.10091   0.00000  -0.10846   0.05060
   D121       0.06375  -0.00135  -0.04234   0.00000  -0.04780   0.01595
   D122      -3.03689  -0.00324  -0.06087   0.00000  -0.06831  -3.10519
         Item               Value     Threshold  Converged?
 Maximum Force            0.089079     0.000450     NO 
 RMS     Force            0.015030     0.000300     NO 
 Maximum Displacement     5.171613     0.001800     NO 
 RMS     Displacement     0.869152     0.001200     NO 
 Predicted change in Energy=-3.513174D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.072460    2.657553    0.406918
      3          6           0       -2.707474    2.269936   -0.097278
      4          6           0       -2.162286    1.054245   -0.498537
      5          7           0       -1.661134    3.196446   -0.239768
      6          6           0       -0.548119    2.559281   -0.699770
      7          7           0       -0.813471    1.243436   -0.873523
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.926764    1.590682    1.449066
     10          6           0        4.055519    0.979392    0.383279
     11          6           0        2.680469    0.881261    0.259559
     12          7           0        4.561991    0.338459   -0.762911
     13          6           0        3.528838   -0.120410   -1.528555
     14          7           0        2.359279    0.192381   -0.931483
     15          1           0       -3.615501    2.634525    2.576839
     16          1           0       -5.087838    3.525508    2.144153
     17          1           0       -3.512808    4.264770    1.845490
     18          1           0       -4.694689    1.750068    0.420877
     19          1           0       -4.542892    3.351889   -0.311189
     20          1           0       -2.647124    0.089677   -0.553447
     21          1           0       -1.725002    4.189145   -0.026963
     22          1           0        0.392273    3.052591   -0.894442
     23          1           0        3.503878    3.108974    2.160676
     24          1           0        3.455061    1.576067    3.083305
     25          1           0        4.790658    2.713574    3.310033
     26          1           0        5.559059    0.806728    1.895159
     27          1           0        5.610809    2.318676    0.985276
     28          1           0        1.925228    1.233863    0.944520
     29          1           0        5.546557    0.232904   -0.985631
     30          1           0        3.650294   -0.652261   -2.461787
     31          8           0        0.435676   -0.254069   -3.611031
     32          1           0        0.143729   -1.072056   -4.058385
     33          1           0        0.534734    0.483826   -4.242515
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.072683   -4.249111    3.303596
     36          1           0       -2.841966   -2.299235    2.867377
     37          1           0       -4.005893   -4.080186    2.641865
     38          6           0       -2.524474   -3.717493    0.963307
     39          1           0       -3.356678   -3.124005    0.189187
     40          1           0       -2.607495   -4.994170    0.633778
     41          6           0       -0.946598   -3.009697    0.729949
     42          1           0       -0.114866   -3.590215    1.462676
     43          1           0       -0.970291   -1.808228    1.044844
     44          6           0       -0.477748   -3.112820   -0.717055
     45          8           0       -0.127264   -2.073978   -1.409547
     46          7           0       -0.409306   -4.327818   -1.291333
     47          1           0       -0.074259   -4.433642   -2.250511
     48          1           0       -0.706371   -5.163558   -0.788415
     49         30           0        0.464109   -0.186525   -1.544681
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.562389   0.000000
     3  C    2.572301   1.505871   0.000000
     4  C    3.754681   2.653151   1.391454   0.000000
     5  N    3.170257   2.554036   1.404831   2.215207   0.000000
     6  C    4.392608   3.695320   2.260427   2.216115   1.362491
     7  N    4.702123   3.776277   2.289870   1.412696   2.221357
     8  C    8.270317   8.471894   7.320116   7.089496   6.481740
     9  C    9.159102   9.121968   7.818833   7.371265   6.987920
    10  C    8.567436   8.299447   6.901776   6.280470   6.163086
    11  C    7.335325   6.984195   5.575454   4.904785   4.945597
    12  N    9.481564   9.016676   7.551079   6.767433   6.867973
    13  C    8.979764   8.321230   6.830366   5.901665   6.292719
    14  N    7.651812   7.016812   5.539324   4.623289   5.066220
    15  H    1.101734   2.217634   2.847515   3.750607   3.473986
    16  H    1.095450   2.191420   3.502371   4.652935   4.187321
    17  H    1.103640   2.228417   2.898667   4.198314   2.986354
    18  H    2.192077   1.100406   2.118436   2.782545   3.425042
    19  H    2.192629   1.104122   2.141294   3.313843   2.886831
    20  H    4.245771   3.089963   2.228287   1.080959   3.274535
    21  H    3.110949   2.836297   2.157210   3.200187   1.017260
    22  H    5.226387   4.667273   3.294913   3.267400   2.160040
    23  H    7.575813   7.789759   6.662075   6.587773   5.696239
    24  H    7.815459   8.062024   6.969534   6.682551   6.312202
    25  H    8.995561   9.326633   8.247943   8.099507   7.379693
    26  H    9.941024   9.920009   8.628230   8.087659   7.899358
    27  H    9.759653   9.706443   8.388572   8.013832   7.426464
    28  H    6.397446   6.187743   4.860115   4.338484   4.256320
    29  H   10.473427  10.017165   8.547964   7.767762   7.828774
    30  H    9.672599   8.878359   7.385888   6.368092   6.925401
    31  O    7.905289   6.704084   5.347565   4.260131   5.260046
    32  H    8.456638   7.185065   5.915119   4.744616   6.004954
    33  H    8.120973   6.896996   5.557436   4.649373   5.310568
    34  C    6.993200   6.660078   6.376390   5.541480   7.383526
    35  H    7.952391   7.751894   7.380168   6.526088   8.255975
    36  H    5.831529   5.669014   5.448357   4.799705   6.422712
    37  H    7.432780   7.099053   7.036537   6.294711   8.170133
    38  C    7.243172   6.583847   6.083390   5.003763   7.070735
    39  H    6.674428   5.829765   5.440416   4.399693   6.557969
    40  H    8.512398   7.794001   7.301484   6.169575   8.291252
    41  C    7.128771   6.480207   5.626679   4.416186   6.321955
    42  H    7.955722   7.470728   6.595183   5.441442   7.165753
    43  H    6.028560   5.474815   4.577518   3.463615   5.212893
    44  C    7.781034   6.890753   5.859169   4.499983   6.437005
    45  O    7.411014   6.422733   5.220069   3.841488   5.612353
    46  N    9.020544   8.068344   7.087856   5.715599   7.699832
    47  H    9.615642   8.563445   7.517193   6.127493   8.048571
    48  H    9.479718   8.598207   7.729096   6.392558   8.432215
    49  Zn   6.638310   5.698945   4.264752   3.087374   4.202850
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.353533   0.000000
     8  C    5.695414   6.095933   0.000000
     9  C    5.960706   6.202039   1.545852   0.000000
    10  C    4.986233   5.035507   2.542574   1.506202   0.000000
    11  C    3.762957   3.690889   3.054822   2.638947   1.384087
    12  N    5.572187   5.452230   3.880930   2.567871   1.407502
    13  C    4.948657   4.598347   4.783041   3.707864   2.267612
    14  N    3.756177   3.342815   4.435300   3.770177   2.285873
    15  H    4.488948   4.657413   7.735401   8.679387   8.148356
    16  H    5.443393   5.708277   9.292349  10.223450   9.653204
    17  H    4.263381   4.879335   7.909819   8.861956   8.379220
    18  H    4.370894   4.122621   9.079457   9.677547   8.784161
    19  H    4.091141   4.320923   9.181712   9.791564   8.946714
    20  H    3.244407   2.189952   7.760669   7.976643   6.826014
    21  H    2.119948   3.197617   6.663169   7.292233   6.624593
    22  H    1.079625   2.174235   5.135900   5.309501   4.398873
    23  H    4.990290   5.596972   1.098820   2.199137   2.828174
    24  H    5.594981   5.829880   1.098998   2.199286   2.829613
    25  H    6.678687   7.146308   1.095599   2.177754   3.480475
    26  H    6.863142   6.961714   2.175134   1.101536   2.139212
    27  H    6.389810   6.773673   2.176386   1.101360   2.138927
    28  H    3.252363   3.287224   2.917404   3.064491   2.217631
    29  H    6.529841   6.440784   4.344026   2.855775   2.157395
    30  H    5.571838   5.103082   5.839696   4.685609   3.304678
    31  O    4.166322   3.361077   7.621866   7.012671   5.529847
    32  H    4.994553   4.052293   8.418738   7.765282   6.264097
    33  H    4.246308   3.707394   7.897158   7.273867   5.834336
    34  C    7.280163   6.214881   9.108224   9.405406   8.548626
    35  H    8.043969   7.014414   9.028897   9.302404   8.568568
    36  H    6.449144   5.537116   8.335785   8.803194   8.030906
    37  H    8.197880   7.133755  10.317427  10.647717   9.781968
    38  C    6.787466   5.559882   9.091621   9.161530   8.105151
    39  H    6.401405   5.164474   9.523505   9.614103   8.474444
    40  H    7.941914   6.663198  10.094105  10.039423   8.952203
    41  C    5.763367   4.547305   7.550235   7.495131   6.407354
    42  H    6.533007   5.413876   7.322577   7.229101   6.280009
    43  H    4.721975   3.607960   6.701253   6.818449   5.785090
    44  C    5.672564   4.371974   7.809246   7.484901   6.205436
    45  O    4.706165   3.429787   7.264455   6.866192   5.480234
    46  N    6.913853   5.601499   8.891335   8.426866   7.134807
    47  H    7.178462   5.888272   9.266267   8.659652   7.300195
    48  H    7.724970   6.408455   9.484802   9.075147   7.860300
    49  Zn   3.045970   2.031613   6.024942   5.660059   4.239648
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.209119   0.000000
    13  C    2.218204   1.365349   0.000000
    14  N    1.412905   2.213978   1.349890   0.000000
    15  H    6.934188   9.126731   8.688240   7.346453   0.000000
    16  H    8.419639  10.570123  10.051299   8.719450   1.774498
    17  H    7.233256   9.349976   8.955376   7.666637   1.789725
    18  H    7.427907   9.438227   8.655944   7.349403   2.568089
    19  H    7.655502   9.601235   8.870833   7.616247   3.116949
    20  H    5.447094   7.216447   6.255995   5.021705   4.148819
    21  H    5.516554   7.409163   6.959158   5.785640   3.573600
    22  H    3.358903   4.976983   4.506448   3.471495   5.318536
    23  H    3.042196   4.164459   4.903058   4.402053   7.147297
    24  H    3.009367   4.189313   4.914543   4.385641   7.167265
    25  H    4.137108   4.720417   5.747660   5.500771   8.438443
    26  H    3.311650   2.877283   4.086955   4.313458   9.379663
    27  H    3.343609   2.842083   4.074689   4.332152   9.367904
    28  H    1.078837   3.266434   3.243720   2.189171   5.943567
    29  H    3.191445   1.014946   2.119147   3.187996  10.119401
    30  H    3.270776   2.167694   1.080990   2.173010   9.433053
    31  O    4.616226   5.048699   3.731250   3.328595   7.940135
    32  H    5.375420   5.689529   4.331816   4.035465   8.479195
    33  H    5.003080   5.324244   4.085993   3.791680   8.267621
    34  C    7.453900   9.006799   8.308800   7.294544   6.230751
    35  H    7.627538   9.033337   8.471889   7.570008   7.091749
    36  H    6.885751   8.657656   8.041060   6.905971   5.002475
    37  H    8.660183  10.223774   9.478629   8.458076   6.726364
    38  C    6.981062   8.345572   7.469336   6.536695   6.643941
    39  H    7.245292   8.694853   7.706008   6.702722   6.239273
    40  H    7.913488   9.043738   8.129195   7.349775   7.936532
    41  C    5.340078   6.616898   5.786048   4.893105   6.510859
    42  H    5.408834   6.500824   5.853511   5.114824   7.227945
    43  H    4.601965   6.203418   5.450989   4.358250   5.392791
    44  C    5.184669   6.108387   5.066140   4.361084   7.329884
    45  O    4.404851   5.312918   4.147008   3.398209   7.087247
    46  N    6.251919   6.838653   5.767802   5.312886   8.585841
    47  H    6.491315   6.817677   5.666348   5.390921   9.262974
    48  H    7.007766   7.617643   6.627077   6.172906   8.977643
    49  Zn   3.050853   4.204690   3.065485   2.027622   6.448912
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765340   0.000000
    18  H    2.505280   3.122513   0.000000
    19  H    2.521073   2.558454   1.767708   0.000000
    20  H    5.003905   4.892413   2.810468   3.780827   0.000000
    21  H    4.057440   2.589990   3.868939   2.953352   4.234753
    22  H    6.283974   4.922018   5.413300   4.978516   4.258294
    23  H    8.601823   7.118222   8.490584   8.421380   7.370037
    24  H    8.812687   7.570503   8.575385   8.868111   7.257546
    25  H    9.980140   8.573135   9.962297  10.031742   8.782478
    26  H   10.991368   9.708723  10.402055  10.648720   8.593676
    27  H   10.828688   9.368439  10.336593  10.288149   8.690774
    28  H    7.474881   6.290499   6.660628   6.920940   4.945651
    29  H   11.564045  10.312288  10.448118  10.582057   8.206320
    30  H   10.724895   9.697415   9.149845   9.369450   6.621911
    31  O    8.827035   8.110737   6.825943   6.976965   4.355529
    32  H    9.326218   8.758293   7.172061   7.455011   4.628506
    33  H    9.036297   8.230549   7.120215   7.033022   4.887616
    34  C    7.422832   7.869522   5.977083   7.637119   4.756633
    35  H    8.419036   8.757066   7.153680   8.771762   5.833682
    36  H    6.284475   6.676859   5.080827   6.703106   4.176949
    37  H    7.698370   8.397359   6.276869   8.015275   5.426235
    38  C    7.773434   8.091450   5.907477   7.461535   4.100015
    39  H    7.143866   7.573751   5.059697   6.602626   3.373829
    40  H    9.001013   9.381673   7.063034   8.619479   5.220782
    41  C    7.865032   7.794083   6.066224   7.381536   3.760985
    42  H    8.707948   8.566991   7.111873   8.422993   4.900886
    43  H    6.827255   6.632249   5.188636   6.420990   2.994719
    44  C    8.573612   8.378965   6.536449   7.647391   3.871556
    45  O    8.281927   7.889036   6.231786   7.081257   3.429869
    46  N    9.765549   9.659397   7.631309   8.776396   5.006652
    47  H   10.382538  10.210936   8.168412   9.183907   5.473579
    48  H   10.163517  10.183659   8.072627   9.351977   5.605195
    49  Zn   7.629600   6.864630   5.850385   6.253954   3.276980
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554825   0.000000
    23  H    5.770071   4.361079   0.000000
    24  H    6.582932   5.232902   1.789813   0.000000
    25  H    7.467709   6.094123   1.770075   1.768940   0.000000
    26  H    8.257896   6.286609   3.097516   2.535819   2.495670
    27  H    7.637893   5.595095   2.538759   3.098458   2.496616
    28  H    4.796003   3.006576   2.736278   2.651772   3.999486
    29  H    8.333454   5.875848   4.726898   4.768090   5.017753
    30  H    7.632915   5.176600   5.961165   5.979264   6.778140
    31  O    6.103788   4.279689   7.350955   7.568370   8.699076
    32  H    6.886563   5.204327   8.212693   8.305492   9.498343
    33  H    6.050345   4.222374   7.530477   7.961717   8.951293
    34  C    8.223676   8.113132   9.230946   8.169900   9.936050
    35  H    9.078418   8.775784   9.302995   8.033504   9.776731
    36  H    7.191932   7.297508   8.367670   7.397104   9.142273
    37  H    8.983704   9.095374  10.407316   9.373041  11.134673
    38  C    8.008415   7.602149   9.185607   8.262627  10.018827
    39  H    7.496082   7.306108   9.476499   8.767348  10.497433
    40  H    9.249251   8.722638  10.263588   9.269454  11.013824
    41  C    7.280258   6.417363   7.700121   6.778062   8.504633
    42  H    8.082698   7.066828   7.646022   6.485467   8.198454
    43  H    6.138961   5.407862   6.741080   5.932329   7.665919
    44  C    7.439796   6.229020   7.927509   7.203845   8.827254
    45  O    6.609918   5.178509   7.265994   6.807466   8.329528
    46  N    8.710244   7.434413   9.084892   8.302208   9.889055
    47  H    9.056576   7.622352   9.442070   8.776234  10.279580
    48  H    9.438775   8.289956   9.739514   8.816478  10.443363
    49  Zn   5.122710   3.304518   5.816372   5.785394   7.120243
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.765376   0.000000
    28  H    3.780330   3.842134   0.000000
    29  H    2.937411   2.870374   4.223911   0.000000
    30  H    4.975441   4.955030   4.258667   2.560931   0.000000
    31  O    7.595557   7.384244   5.018541   5.766366   3.437017
    32  H    8.264401   8.174628   5.789651   6.351006   3.875738
    33  H    7.938461   7.514187   5.422302   5.982359   3.764093
    34  C    9.515567  10.431340   6.956175   9.870875   8.696332
    35  H    9.262219  10.370462   7.184117   9.825412   8.884224
    36  H    9.009409   9.814113   6.237492   9.572080   8.559320
    37  H   10.766978  11.669219   8.142376  11.091022   9.819121
    38  C    9.310233  10.130086   6.657035   9.194864   7.697706
    39  H    9.891986  10.520093   6.889127   9.587315   7.888906
    40  H   10.096242  11.006443   7.709120   9.820047   8.221594
    41  C    7.631933   8.453185   5.128472   7.457797   6.072569
    42  H    7.191216   8.241739   5.263287   7.256869   6.181376
    43  H    7.084734   7.768254   4.201002   7.124490   5.914603
    44  C    7.656994   8.334842   5.237248   6.896248   5.112647
    45  O    7.180099   7.612888   4.549303   6.139515   4.171142
    46  N    8.493450   9.252060   6.432837   7.507725   5.600003
    47  H    8.739699   9.401282   6.806378   7.414185   5.311852
    48  H    9.060989   9.951712   7.131296   8.261949   6.490956
    49  Zn   6.227164   6.258214   3.216907   5.130276   3.348099
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976964   0.000000
    33  H    0.976255   1.614793   0.000000
    34  C    7.692602   7.633234   8.565517   0.000000
    35  H    8.370441   8.318949   9.281331   1.335576   0.000000
    36  H    7.542905   7.641108   8.348539   1.306533   2.141051
    37  H    8.571197   8.435731   9.425613   1.253716   2.050299
    38  C    6.456188   6.271765   7.355978   1.583513   2.442065
    39  H    6.087703   5.874113   6.913719   2.396358   3.551627
    40  H    7.053215   6.705863   7.978739   2.372414   2.822953
    41  C    5.324310   5.279338   6.254954   2.674004   3.070484
    42  H    6.097169   6.073723   7.040525   2.951001   2.766979
    43  H    5.105813   5.275029   5.956071   2.965048   3.503589
    44  C    4.169160   3.964270   5.137105   4.036141   4.472204
    45  O    2.911272   2.844930   3.873798   5.001958   5.543426
    46  N    4.763447   4.308412   5.722990   4.588601   4.887370
    47  H    4.424915   3.823112   5.340453   5.584479   5.905578
    48  H    5.777068   5.306201   6.735287   4.256013   4.409940
    49  Zn   2.067649   2.684309   2.780767   6.232072   6.815109
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.139478   0.000000
    38  C    2.395358   2.267974   0.000000
    39  H    2.849189   2.711345   1.282207   0.000000
    40  H    3.508078   2.612144   1.321131   2.063118   0.000000
    41  C    2.943769   3.763065   1.745028   2.472645   2.589587
    42  H    3.328196   4.095198   2.464098   3.514039   2.978483
    43  H    2.658173   4.114261   2.463214   2.856266   3.605500
    44  C    4.370309   4.966483   2.716309   3.018218   3.146435
    45  O    5.070742   5.956725   3.752092   3.753348   4.342147
    46  N    5.227605   5.335429   3.151164   3.511141   2.997017
    47  H    6.197473   6.286336   4.104272   4.294363   3.879510
    48  H    5.111745   4.881328   2.909491   3.484195   2.380252
    49  Zn   5.904231   7.257319   5.262069   5.121865   6.106872
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.251267   0.000000
    43  H    1.242275   2.020350   0.000000
    44  C    1.524558   2.260712   2.246964   0.000000
    45  O    2.474737   3.247890   2.608707   1.296756   0.000000
    46  N    2.472187   2.866238   3.481488   1.345623   2.274493
    47  H    3.416392   3.807989   4.307555   2.063701   2.505603
    48  H    2.646178   2.809395   3.832588   2.064677   3.204166
    49  Zn   3.890288   4.578703   3.375362   3.183592   1.982539
                   46         47         48         49
    46  N    0.000000
    47  H    1.021508   0.000000
    48  H    1.019625   1.752161   0.000000
    49  Zn   4.239971   4.338898   5.168445   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.491912   -4.456838    1.010769
      2          6           0        3.550407   -3.557448   -0.265449
      3          6           0        2.279015   -2.796925   -0.535289
      4          6           0        2.001332   -1.438477   -0.652149
      5          7           0        1.039952   -3.433092   -0.718499
      6          6           0        0.073736   -2.496015   -0.929913
      7          7           0        0.621979   -1.258876   -0.898808
      8          6           0       -4.153273   -1.885800    2.838080
      9          6           0       -4.863014   -0.826904    1.963628
     10          6           0       -3.952746   -0.217561    0.929821
     11          6           0       -2.604510   -0.391817    0.669834
     12          7           0       -4.378438    0.729046   -0.020853
     13          6           0       -3.324728    1.099034   -0.806335
     14          7           0       -2.219127    0.433434   -0.410323
     15          1           0        3.267139   -3.864954    1.912416
     16          1           0        4.459876   -4.945838    1.165481
     17          1           0        2.739717   -5.259607    0.922524
     18          1           0        4.364320   -2.823992   -0.163077
     19          1           0        3.795740   -4.180852   -1.143097
     20          1           0        2.690142   -0.607614   -0.591482
     21          1           0        0.888441   -4.438657   -0.692056
     22          1           0       -0.966437   -2.729835   -1.100085
     23          1           0       -3.781095   -2.722722    2.231079
     24          1           0       -3.314727   -1.447390    3.397039
     25          1           0       -4.856759   -2.296587    3.570677
     26          1           0       -5.264204   -0.029796    2.609419
     27          1           0       -5.727681   -1.286949    1.459938
     28          1           0       -1.903894   -1.024668    1.191874
     29          1           0       -5.325523    1.083321   -0.108226
     30          1           0       -3.386696    1.817451   -1.611677
     31          8           0       -0.440735    0.978517   -3.170713
     32          1           0       -0.000903    1.787299   -3.497637
     33          1           0       -0.751933    0.417532   -3.906597
     34          6           0        3.970976    2.228585    3.005878
     35          1           0        3.407502    2.908745    4.007698
     36          1           0        3.673752    0.964632    3.151172
     37          1           0        5.197496    2.465958    3.111268
     38          6           0        3.556431    2.764077    1.574475
     39          1           0        4.172090    2.171253    0.618662
     40          1           0        3.907582    4.033150    1.467089
     41          6           0        1.845420    2.468187    1.401230
     42          1           0        1.224276    3.056638    2.314233
     43          1           0        1.614114    1.251274    1.495391
     44          6           0        1.310871    2.951205    0.057642
     45          8           0        0.681986    2.167663   -0.762200
     46          7           0        1.483351    4.241600   -0.282701
     47          1           0        1.114102    4.602799   -1.163989
     48          1           0        2.000075    4.879397    0.322152
     49         30           0       -0.336384    0.513532   -1.158731
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1989973      0.1577604      0.1198760
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1904.2228586219 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12323 LenP2D=   47150.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999867   -0.002174   -0.002236   -0.015992 Ang=  -1.87 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998678   -0.037444    0.008894   -0.034073 Ang=  -5.89 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.96456301     A.U. after   12 cycles
            NFock= 12  Conv=0.78D-08     -V/T= 1.9610
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12323 LenP2D=   47150.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002026267   -0.000390034    0.001451439
      3        6           0.001169197   -0.001742895    0.000318126
      4        6          -0.001034824    0.003800858    0.000494315
      5        7          -0.000079983   -0.001002612    0.000209398
      6        6           0.001199624   -0.001554621   -0.001104120
      7        7          -0.002142749    0.002910088    0.001594795
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000635369    0.000362568   -0.000036482
     10        6           0.000844067   -0.001075385   -0.001178034
     11        6          -0.001049210   -0.001303226   -0.000704506
     12        7          -0.000557564    0.000226695    0.000517636
     13        6           0.000145617    0.000510634    0.001877498
     14        7          -0.000067848    0.001261766   -0.000500297
     15        1          -0.000906597    0.002201979   -0.002897811
     16        1          -0.000014641   -0.000433498   -0.000898240
     17        1          -0.001098900   -0.003456360   -0.000437124
     18        1           0.001003638    0.003260780    0.000160395
     19        1           0.000748720   -0.002072755    0.002397990
     20        1           0.000900375    0.002065595    0.000351438
     21        1          -0.000069137   -0.002425919   -0.000414769
     22        1          -0.000461498   -0.000631880    0.000065235
     23        1           0.000419637   -0.001004873    0.000534289
     24        1           0.000544164    0.001039328   -0.000665221
     25        1          -0.000303439   -0.000349268   -0.000685650
     26        1          -0.000599237    0.000967295   -0.000604591
     27        1          -0.000541963   -0.000804346    0.000670922
     28        1           0.000526328   -0.000365443   -0.001011642
     29        1           0.000065054    0.000090730    0.000110689
     30        1          -0.000114610    0.001068979    0.001647604
     31        8          -0.000409703   -0.000047047    0.000025651
     32        1           0.000063964   -0.000176192    0.000004774
     33        1           0.000111135    0.000128644   -0.000118298
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.046738315    0.044558639   -0.051124420
     36        1          -0.005877679   -0.076684986   -0.019799756
     37        1           0.057998212    0.035467577   -0.000143103
     38        6          -0.000313525   -0.009618628   -0.030452361
     39        1           0.047222367   -0.031841799    0.044663687
     40        1           0.011331813    0.075668216    0.017562370
     41        6          -0.003434278    0.003207683    0.037795757
     42        1          -0.045916783    0.030048773   -0.035726436
     43        1          -0.001425212   -0.064544955   -0.013453625
     44        6           0.002969703    0.003375253    0.003374104
     45        8          -0.001546307   -0.001984605    0.001889834
     46        7          -0.001139167   -0.003195722   -0.000651571
     47        1          -0.002200836    0.000616757    0.005392563
     48        1           0.001536905    0.003985218   -0.002580145
     49       30           0.000037917   -0.000517975    0.000485597
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.076684986 RMS     0.016592587

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.082283428 RMS     0.012909538
 Search for a local minimum.
 Step number  73 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   73   64
 ITU=  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01123223 RMS(Int)=  0.00001827
 Iteration  2 RMS(Cart)=  0.00005932 RMS(Int)=  0.00000262
 Iteration  3 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000262
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607  -0.00283   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00089   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00146   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00010   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00023   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00003   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872   0.01233   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00848   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.04308   0.00000   0.00000   0.00000   4.72042
    R1        2.95249  -0.00624   0.00000  -0.00379  -0.00380   2.94869
    R2        2.08197  -0.00368   0.00000  -0.00224  -0.00224   2.07974
    R3        2.07010  -0.00033   0.00000  -0.00020  -0.00020   2.06990
    R4        2.08558  -0.00355   0.00000  -0.00216  -0.00216   2.08342
    R5        2.84568  -0.00150   0.00000  -0.00096  -0.00096   2.84473
    R6        2.07947  -0.00325   0.00000  -0.00198  -0.00198   2.07749
    R7        2.08649  -0.00318   0.00000  -0.00193  -0.00193   2.08456
    R8        2.62947  -0.00571   0.00000  -0.00347  -0.00347   2.62599
    R9        2.65475  -0.00122   0.00000  -0.00075  -0.00075   2.65399
   R10        2.66961  -0.00167   0.00000  -0.00103  -0.00103   2.66858
   R11        2.04272  -0.00226   0.00000  -0.00138  -0.00138   2.04134
   R12        2.57474  -0.00073   0.00000  -0.00048  -0.00048   2.57426
   R13        1.92234  -0.00245   0.00000  -0.00149  -0.00149   1.92085
   R14        2.55781  -0.00374   0.00000  -0.00228  -0.00228   2.55553
   R15        2.04019  -0.00070   0.00000  -0.00043  -0.00043   2.03977
   R16        3.83919  -0.00032   0.00000  -0.00023  -0.00023   3.83896
   R17        2.92124  -0.00126   0.00000  -0.00075  -0.00075   2.92049
   R18        2.07647  -0.00118   0.00000  -0.00072  -0.00072   2.07575
   R19        2.07681  -0.00131   0.00000  -0.00080  -0.00080   2.07601
   R20        2.07038  -0.00079   0.00000  -0.00048  -0.00048   2.06990
   R21        2.84631  -0.00044   0.00000  -0.00023  -0.00023   2.84608
   R22        2.08160  -0.00128   0.00000  -0.00078  -0.00078   2.08082
   R23        2.08127  -0.00115   0.00000  -0.00070  -0.00070   2.08057
   R24        2.61555   0.00096   0.00000   0.00062   0.00062   2.61616
   R25        2.65979  -0.00260   0.00000  -0.00158  -0.00158   2.65821
   R26        2.67000  -0.00175   0.00000  -0.00103  -0.00102   2.66898
   R27        2.03871  -0.00113   0.00000  -0.00069  -0.00069   2.03802
   R28        2.58014  -0.00154   0.00000  -0.00094  -0.00094   2.57919
   R29        1.91797   0.00003   0.00000   0.00002   0.00002   1.91799
   R30        2.55092  -0.00116   0.00000  -0.00071  -0.00071   2.55021
   R31        2.04277  -0.00196   0.00000  -0.00119  -0.00119   2.04158
   R32        3.83165   0.00011   0.00000   0.00010   0.00010   3.83175
   R33        1.84620   0.00013   0.00000   0.00008   0.00008   1.84627
   R34        1.84485   0.00019   0.00000   0.00011   0.00011   1.84497
   R35        3.90729   0.00009   0.00000   0.00006   0.00006   3.90735
   R36        2.52387  -0.08228   0.00000  -0.05000  -0.05000   2.47387
   R37        2.46899  -0.07929   0.00000  -0.04818  -0.04818   2.42081
   R38        2.36918  -0.06714   0.00000  -0.04080  -0.04080   2.32838
   R39        2.99241  -0.02611   0.00000  -0.01586  -0.01586   2.97655
   R40        2.42302  -0.07235   0.00000  -0.04397  -0.04397   2.37905
   R41        2.49658  -0.07821   0.00000  -0.04753  -0.04753   2.44905
   R42        3.29763  -0.05766   0.00000  -0.03495  -0.03495   3.26267
   R43        2.36455  -0.06538   0.00000  -0.03973  -0.03973   2.32482
   R44        2.34756  -0.06581   0.00000  -0.03999  -0.03999   2.30757
   R45        2.88100  -0.00752   0.00000  -0.00455  -0.00455   2.87644
   R46        2.45051  -0.00361   0.00000  -0.00213  -0.00213   2.44838
   R47        2.54286  -0.00228   0.00000  -0.00139  -0.00139   2.54147
   R48        3.74646  -0.00060   0.00000  -0.00029  -0.00029   3.74617
   R49        1.93037  -0.00585   0.00000  -0.00355  -0.00355   1.92682
   R50        1.92681  -0.00499   0.00000  -0.00303  -0.00303   1.92378
    A1        1.94644  -0.00031   0.00000  -0.00019  -0.00019   1.94625
    A2        1.91691  -0.00099   0.00000  -0.00060  -0.00060   1.91631
    A3        1.95943  -0.00054   0.00000  -0.00033  -0.00033   1.95910
    A4        1.88022   0.00085   0.00000   0.00051   0.00051   1.88073
    A5        1.89353   0.00016   0.00000   0.00010   0.00010   1.89363
    A6        1.86381   0.00096   0.00000   0.00058   0.00058   1.86439
    A7        1.98831  -0.00235   0.00000  -0.00153  -0.00153   1.98678
    A8        1.91282   0.00024   0.00000   0.00017   0.00017   1.91298
    A9        1.90984   0.00031   0.00000   0.00022   0.00022   1.91006
   A10        1.88023   0.00141   0.00000   0.00088   0.00088   1.88112
   A11        1.90743   0.00106   0.00000   0.00068   0.00068   1.90811
   A12        1.86078  -0.00054   0.00000  -0.00034  -0.00034   1.86044
   A13        2.31393  -0.00055   0.00000  -0.00031  -0.00031   2.31362
   A14        2.14044   0.00132   0.00000   0.00076   0.00076   2.14120
   A15        1.82878  -0.00077   0.00000  -0.00045  -0.00045   1.82833
   A16        1.91095   0.00095   0.00000   0.00055   0.00055   1.91151
   A17        2.23766  -0.00068   0.00000  -0.00040  -0.00040   2.23726
   A18        2.13443  -0.00028   0.00000  -0.00016  -0.00016   2.13428
   A19        1.91162   0.00075   0.00000   0.00045   0.00045   1.91207
   A20        2.18415  -0.00061   0.00000  -0.00037  -0.00037   2.18378
   A21        2.18741  -0.00014   0.00000  -0.00008  -0.00008   2.18732
   A22        1.91539  -0.00168   0.00000  -0.00102  -0.00102   1.91437
   A23        2.16367   0.00119   0.00000   0.00073   0.00073   2.16439
   A24        2.20411   0.00048   0.00000   0.00029   0.00029   2.20440
   A25        1.85803   0.00074   0.00000   0.00046   0.00047   1.85849
   A26        2.20662   0.00028   0.00000   0.00022   0.00022   2.20684
   A27        2.21853  -0.00103   0.00000  -0.00069  -0.00069   2.21785
   A28        1.94416   0.00019   0.00000   0.00012   0.00012   1.94428
   A29        1.94418   0.00028   0.00000   0.00017   0.00017   1.94435
   A30        1.91801  -0.00038   0.00000  -0.00023  -0.00023   1.91778
   A31        1.90325  -0.00032   0.00000  -0.00020  -0.00020   1.90305
   A32        1.87684   0.00011   0.00000   0.00007   0.00007   1.87691
   A33        1.87487   0.00011   0.00000   0.00007   0.00007   1.87494
   A34        1.96916   0.00052   0.00000   0.00039   0.00039   1.96955
   A35        1.90844  -0.00008   0.00000  -0.00004  -0.00004   1.90840
   A36        1.91031  -0.00021   0.00000  -0.00018  -0.00018   1.91014
   A37        1.90684  -0.00019   0.00000  -0.00014  -0.00014   1.90670
   A38        1.90663  -0.00003   0.00000  -0.00004  -0.00004   1.90659
   A39        1.85923  -0.00004   0.00000  -0.00002  -0.00002   1.85921
   A40        2.30055   0.00123   0.00000   0.00082   0.00082   2.30137
   A41        2.15663  -0.00132   0.00000  -0.00085  -0.00085   2.15578
   A42        1.82597   0.00009   0.00000   0.00004   0.00004   1.82601
   A43        1.91321   0.00005   0.00000   0.00003   0.00003   1.91324
   A44        2.23389   0.00035   0.00000   0.00021   0.00021   2.23410
   A45        2.13580  -0.00039   0.00000  -0.00024  -0.00024   2.13557
   A46        1.91496  -0.00058   0.00000  -0.00034  -0.00034   1.91463
   A47        2.18355   0.00014   0.00000   0.00008   0.00008   2.18363
   A48        2.18467   0.00044   0.00000   0.00026   0.00026   2.18493
   A49        1.90678   0.00152   0.00000   0.00094   0.00094   1.90772
   A50        2.17057  -0.00087   0.00000  -0.00053  -0.00054   2.17003
   A51        2.20583  -0.00065   0.00000  -0.00040  -0.00040   2.20543
   A52        1.86385  -0.00108   0.00000  -0.00067  -0.00067   1.86318
   A53        2.16340   0.00062   0.00000   0.00043   0.00043   2.16383
   A54        2.25589   0.00046   0.00000   0.00024   0.00024   2.25613
   A55        1.94655   0.00005   0.00000   0.00003   0.00003   1.94659
   A56        2.08182  -0.00008   0.00000  -0.00005  -0.00005   2.08178
   A57        2.23999   0.00004   0.00000   0.00003   0.00003   2.24001
   A58        1.88943  -0.00064   0.00000  -0.00039  -0.00039   1.88904
   A59        1.82685  -0.00120   0.00000  -0.00073  -0.00072   1.82613
   A60        1.97728  -0.00613   0.00000  -0.00373  -0.00372   1.97356
   A61        1.97836  -0.01067   0.00000  -0.00648  -0.00649   1.97187
   A62        1.94778   0.00320   0.00000   0.00194   0.00194   1.94971
   A63        1.84219   0.01487   0.00000   0.00904   0.00904   1.85122
   A64        1.97337  -0.00621   0.00000  -0.00382  -0.00382   1.96955
   A65        1.90576  -0.00092   0.00000  -0.00062  -0.00061   1.90515
   A66        1.86407   0.01627   0.00000   0.01006   0.01007   1.87414
   A67        1.82959   0.00438   0.00000   0.00269   0.00268   1.83226
   A68        1.89483  -0.00377   0.00000  -0.00235  -0.00235   1.89248
   A69        1.99921  -0.01083   0.00000  -0.00663  -0.00664   1.99257
   A70        1.91193  -0.00403   0.00000  -0.00240  -0.00240   1.90953
   A71        1.91893  -0.00446   0.00000  -0.00264  -0.00265   1.91628
   A72        1.95796   0.00521   0.00000   0.00295   0.00295   1.96091
   A73        1.88909   0.00083   0.00000   0.00048   0.00047   1.88956
   A74        1.89652   0.00103   0.00000   0.00069   0.00069   1.89722
   A75        1.88796   0.00142   0.00000   0.00093   0.00094   1.88890
   A76        2.13623   0.00120   0.00000   0.00102   0.00102   2.13726
   A77        2.07348  -0.00280   0.00000  -0.00185  -0.00185   2.07164
   A78        2.07338   0.00161   0.00000   0.00083   0.00083   2.07421
   A79        2.10709  -0.00008   0.00000  -0.00005  -0.00005   2.10704
   A80        2.11153   0.00021   0.00000   0.00013   0.00013   2.11166
   A81        2.06439  -0.00013   0.00000  -0.00008  -0.00008   2.06431
   A82        1.93514  -0.00023   0.00000  -0.00032  -0.00032   1.93482
   A83        1.92250  -0.00011   0.00000   0.00006   0.00006   1.92256
   A84        2.04879   0.00022   0.00000   0.00013   0.00013   2.04892
   A85        1.89778   0.00028   0.00000   0.00015   0.00015   1.89793
   A86        2.02206   0.00018   0.00000   0.00032   0.00032   2.02238
   A87        1.60372  -0.00034   0.00000  -0.00032  -0.00033   1.60339
   A88        2.78325   0.00034   0.00000   0.00061   0.00061   2.78386
   A89        3.56139  -0.00049   0.00000  -0.00055  -0.00055   3.56084
    D1       -1.01912   0.00005   0.00000   0.00003   0.00003  -1.01909
    D2        1.08865   0.00044   0.00000   0.00026   0.00026   1.08891
    D3        3.12330   0.00009   0.00000   0.00006   0.00006   3.12336
    D4       -3.10223  -0.00016   0.00000  -0.00009  -0.00009  -3.10232
    D5       -0.99445   0.00023   0.00000   0.00013   0.00013  -0.99432
    D6        1.04019  -0.00012   0.00000  -0.00006  -0.00006   1.04013
    D7        1.11014  -0.00036   0.00000  -0.00022  -0.00021   1.10992
    D8       -3.06527   0.00003   0.00000   0.00001   0.00001  -3.06526
    D9       -1.03063  -0.00032   0.00000  -0.00019  -0.00018  -1.03082
   D10        2.11549   0.00012   0.00000   0.00006   0.00006   2.11555
   D11       -1.01542   0.00016   0.00000   0.00010   0.00010  -1.01532
   D12       -0.01040   0.00034   0.00000   0.00020   0.00020  -0.01019
   D13       -3.14131   0.00038   0.00000   0.00024   0.00025  -3.14106
   D14       -2.02561  -0.00033   0.00000  -0.00022  -0.00022  -2.02583
   D15        1.12667  -0.00029   0.00000  -0.00018  -0.00018   1.12649
   D16       -3.13072  -0.00001   0.00000   0.00004   0.00004  -3.13068
   D17        0.02909  -0.00008   0.00000  -0.00004  -0.00004   0.02905
   D18        0.00157  -0.00003   0.00000   0.00001   0.00001   0.00159
   D19       -3.12180  -0.00010   0.00000  -0.00007  -0.00007  -3.12187
   D20        3.13053   0.00006   0.00000   0.00000   0.00000   3.13053
   D21       -0.00577  -0.00001   0.00000  -0.00002  -0.00002  -0.00579
   D22       -0.00293   0.00009   0.00000   0.00004   0.00004  -0.00290
   D23       -3.13923   0.00002   0.00000   0.00001   0.00001  -3.13922
   D24        0.00033  -0.00005   0.00000  -0.00006  -0.00006   0.00027
   D25       -3.13870   0.00005   0.00000  -0.00002  -0.00003  -3.13872
   D26        3.12498   0.00001   0.00000   0.00002   0.00002   3.12500
   D27       -0.01404   0.00011   0.00000   0.00005   0.00005  -0.01399
   D28        0.00328  -0.00013   0.00000  -0.00008  -0.00008   0.00321
   D29        3.13938  -0.00004   0.00000   0.00000   0.00000   3.13938
   D30        3.13957  -0.00006   0.00000  -0.00005  -0.00006   3.13952
   D31       -0.00751   0.00003   0.00000   0.00002   0.00002  -0.00749
   D32       -0.00220   0.00011   0.00000   0.00008   0.00008  -0.00212
   D33        3.13680   0.00001   0.00000   0.00005   0.00005   3.13685
   D34       -3.13814   0.00001   0.00000   0.00000   0.00000  -3.13813
   D35        0.00086  -0.00009   0.00000  -0.00003  -0.00003   0.00083
   D36       -2.55370  -0.00013   0.00000  -0.00010  -0.00010  -2.55381
   D37        1.62801  -0.00025   0.00000  -0.00012  -0.00012   1.62789
   D38       -0.17445   0.00013   0.00000   0.00017   0.00018  -0.17427
   D39        0.59098  -0.00001   0.00000  -0.00007  -0.00007   0.59091
   D40       -1.51049  -0.00014   0.00000  -0.00009  -0.00009  -1.51058
   D41        2.97023   0.00024   0.00000   0.00021   0.00021   2.97045
   D42       -1.06312   0.00000   0.00000   0.00001   0.00001  -1.06311
   D43        3.09428  -0.00005   0.00000  -0.00004  -0.00004   3.09424
   D44        1.06373   0.00017   0.00000   0.00010   0.00010   1.06384
   D45        1.06618  -0.00008   0.00000  -0.00004  -0.00004   1.06614
   D46       -1.05961  -0.00013   0.00000  -0.00009  -0.00009  -1.05970
   D47       -3.09015   0.00009   0.00000   0.00005   0.00005  -3.09010
   D48       -3.14128  -0.00001   0.00000   0.00001   0.00001  -3.14128
   D49        1.01611  -0.00006   0.00000  -0.00005  -0.00005   1.01606
   D50       -1.01443   0.00016   0.00000   0.00010   0.00009  -1.01434
   D51       -0.05781   0.00003   0.00000  -0.00002  -0.00002  -0.05783
   D52        3.09445  -0.00006   0.00000  -0.00009  -0.00009   3.09435
   D53        2.06888   0.00015   0.00000   0.00010   0.00010   2.06898
   D54       -1.06205   0.00006   0.00000   0.00002   0.00002  -1.06203
   D55       -2.18674  -0.00003   0.00000  -0.00003  -0.00003  -2.18677
   D56        0.96552  -0.00012   0.00000  -0.00010  -0.00010   0.96541
   D57       -3.12868  -0.00025   0.00000  -0.00022  -0.00022  -3.12890
   D58       -0.01255  -0.00001   0.00000  -0.00001  -0.00001  -0.01256
   D59        0.00373  -0.00018   0.00000  -0.00016  -0.00016   0.00357
   D60        3.11986   0.00006   0.00000   0.00005   0.00005   3.11991
   D61        3.13137   0.00016   0.00000   0.00016   0.00016   3.13154
   D62       -0.00931   0.00008   0.00000   0.00007   0.00007  -0.00924
   D63       -0.00200   0.00009   0.00000   0.00010   0.00010  -0.00191
   D64        3.14050   0.00001   0.00000   0.00001   0.00001   3.14051
   D65       -0.00416   0.00021   0.00000   0.00017   0.00017  -0.00399
   D66       -3.13642   0.00004   0.00000   0.00011   0.00011  -3.13632
   D67       -3.12199  -0.00002   0.00000  -0.00003  -0.00003  -3.12202
   D68        0.02893  -0.00019   0.00000  -0.00009  -0.00009   0.02883
   D69       -0.00054   0.00004   0.00000   0.00000   0.00000  -0.00053
   D70       -3.13820  -0.00007   0.00000  -0.00008  -0.00008  -3.13828
   D71        3.14014   0.00012   0.00000   0.00009   0.00009   3.14024
   D72        0.00248   0.00001   0.00000   0.00001   0.00001   0.00249
   D73        0.00282  -0.00015   0.00000  -0.00010  -0.00010   0.00272
   D74        3.13442   0.00004   0.00000  -0.00004  -0.00004   3.13439
   D75        3.14038  -0.00003   0.00000  -0.00001  -0.00001   3.14037
   D76       -0.01120   0.00015   0.00000   0.00005   0.00005  -0.01115
   D77        0.50653   0.00023   0.00000   0.00005   0.00005   0.50658
   D78        2.62262   0.00014   0.00000   0.00002   0.00002   2.62264
   D79       -1.88536  -0.00003   0.00000  -0.00014  -0.00014  -1.88550
   D80       -2.62354   0.00003   0.00000  -0.00002  -0.00002  -2.62355
   D81       -0.50744  -0.00007   0.00000  -0.00004  -0.00004  -0.50749
   D82        1.26776  -0.00024   0.00000  -0.00021  -0.00021   1.26755
   D83       -2.05916  -0.00014   0.00000  -0.00013  -0.00013  -2.05928
   D84        2.10021   0.00004   0.00000   0.00013   0.00013   2.10034
   D85        0.03795  -0.00008   0.00000  -0.00012  -0.00012   0.03783
   D86        0.88164  -0.00004   0.00000  -0.00006  -0.00006   0.88157
   D87       -1.24218   0.00014   0.00000   0.00019   0.00019  -1.24199
   D88        2.97874   0.00002   0.00000  -0.00005  -0.00005   2.97869
   D89        3.06015   0.00202   0.00000   0.00121   0.00121   3.06137
   D90        1.03070   0.00091   0.00000   0.00056   0.00057   1.03127
   D91       -1.14005   0.00444   0.00000   0.00270   0.00269  -1.13735
   D92       -1.08506  -0.00095   0.00000  -0.00059  -0.00059  -1.08566
   D93       -3.11451  -0.00206   0.00000  -0.00124  -0.00124  -3.11575
   D94        0.99792   0.00147   0.00000   0.00090   0.00089   0.99881
   D95        1.07130  -0.00235   0.00000  -0.00144  -0.00144   1.06986
   D96       -0.95815  -0.00346   0.00000  -0.00209  -0.00208  -0.96024
   D97       -3.12890   0.00007   0.00000   0.00005   0.00005  -3.12886
   D98        1.02630  -0.00066   0.00000  -0.00039  -0.00039   1.02591
   D99       -1.04756   0.00348   0.00000   0.00209   0.00208  -1.04548
   D100       3.13398   0.00130   0.00000   0.00077   0.00077   3.13475
   D101      -3.12376  -0.00069   0.00000  -0.00039  -0.00039  -3.12415
   D102       1.08556   0.00344   0.00000   0.00209   0.00208   1.08765
   D103      -1.01608   0.00127   0.00000   0.00077   0.00077  -1.01531
   D104      -1.08601  -0.00433   0.00000  -0.00263  -0.00262  -1.08862
   D105       3.12332  -0.00020   0.00000  -0.00015  -0.00015   3.12318
   D106       1.02167  -0.00237   0.00000  -0.00147  -0.00146   1.02021
   D107       2.16611  -0.00037   0.00000  -0.00021  -0.00021   2.16590
   D108      -0.99022   0.00046   0.00000   0.00029   0.00029  -0.98993
   D109      -2.00052  -0.00138   0.00000  -0.00086  -0.00086  -2.00138
   D110       1.12633  -0.00055   0.00000  -0.00035  -0.00035   1.12598
   D111       0.04661   0.00095   0.00000   0.00060   0.00060   0.04720
   D112      -3.10973   0.00177   0.00000   0.00110   0.00110  -3.10863
   D113      -0.74028  -0.00017   0.00000   0.00000   0.00001  -0.74027
   D114       1.44270   0.00008   0.00000   0.00022   0.00022   1.44292
   D115      -2.80626   0.00006   0.00000   0.00014   0.00014  -2.80612
   D116       2.54452  -0.00025   0.00000  -0.00016  -0.00016   2.54436
   D117      -1.55568   0.00000   0.00000   0.00005   0.00005  -1.55563
   D118       0.47854  -0.00002   0.00000  -0.00003  -0.00003   0.47851
   D119      -3.11144  -0.00064   0.00000  -0.00039  -0.00039  -3.11183
   D120       0.05060  -0.00044   0.00000  -0.00027  -0.00027   0.05033
   D121       0.01595   0.00015   0.00000   0.00009   0.00009   0.01604
   D122      -3.10519   0.00036   0.00000   0.00022   0.00022  -3.10497
         Item               Value     Threshold  Converged?
 Maximum Force            0.082283     0.000450     NO 
 RMS     Force            0.012821     0.000300     NO 
 Maximum Displacement     0.055948     0.001800     NO 
 RMS     Displacement     0.011257     0.001200     NO 
 Predicted change in Energy=-1.026906D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.075337    2.656258    0.409745
      3          6           0       -2.711022    2.267696   -0.094027
      4          6           0       -2.167271    1.052666   -0.492861
      5          7           0       -1.664190    3.192726   -0.238567
      6          6           0       -0.551845    2.554362   -0.697780
      7          7           0       -0.818931    1.239721   -0.868575
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.923816    1.587531    1.449439
     10          6           0        4.050575    0.974946    0.386203
     11          6           0        2.675060    0.877385    0.263545
     12          7           0        4.555661    0.331784   -0.758323
     13          6           0        3.521841   -0.127571   -1.521881
     14          7           0        2.352754    0.186751   -0.925535
     15          1           0       -3.615213    2.635887    2.576149
     16          1           0       -5.087256    3.526634    2.144892
     17          1           0       -3.512322    4.263220    1.842805
     18          1           0       -4.697830    1.750259    0.425864
     19          1           0       -4.545909    3.349098   -0.308141
     20          1           0       -2.652620    0.089059   -0.545755
     21          1           0       -1.727375    4.185054   -0.027600
     22          1           0        0.388841    3.046095   -0.893766
     23          1           0        3.504363    3.108611    2.160238
     24          1           0        3.455232    1.578383    3.085785
     25          1           0        4.792480    2.714121    3.307686
     26          1           0        5.555693    0.804075    1.895987
     27          1           0        5.607739    2.313584    0.983311
     28          1           0        1.920569    1.231667    0.947893
     29          1           0        5.540016    0.225151   -0.981502
     30          1           0        3.642547   -0.660963   -2.453600
     31          8           0        0.427899   -0.263911   -3.603779
     32          1           0        0.135240   -1.082630   -4.049412
     33          1           0        0.527225    0.472721   -4.236786
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.088685   -4.235257    3.287720
     36          1           0       -2.848509   -2.325098    2.865461
     37          1           0       -3.986509   -4.070477    2.641327
     38          6           0       -2.515615   -3.712384    0.973501
     39          1           0       -3.331732   -3.128857    0.212986
     40          1           0       -2.590808   -4.964563    0.647990
     41          6           0       -0.954522   -3.013433    0.738195
     42          1           0       -0.137872   -3.584817    1.459373
     43          1           0       -0.979030   -1.832689    1.048619
     44          6           0       -0.486022   -3.116262   -0.706405
     45          8           0       -0.135510   -2.079031   -1.399183
     46          7           0       -0.418709   -4.331541   -1.278499
     47          1           0       -0.084580   -4.438867   -2.235828
     48          1           0       -0.715919   -5.165012   -0.775149
     49         30           0        0.457192   -0.192390   -1.537545
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.560381   0.000000
     3  C    2.568906   1.505364   0.000000
     4  C    3.749595   2.650833   1.389616   0.000000
     5  N    3.167292   2.553769   1.404432   2.213055   0.000000
     6  C    4.389324   3.694860   2.260253   2.215104   1.362240
     7  N    4.697144   3.774236   2.288376   1.412151   2.219370
     8  C    8.270317   8.473897   7.322247   7.091734   6.483422
     9  C    9.156785   9.121836   7.818930   7.371711   6.987692
    10  C    8.563468   8.298060   6.900798   6.280159   6.161770
    11  C    7.330786   6.982379   5.574110   4.904186   4.943886
    12  N    9.476647   9.014526   7.549419   6.766680   6.865980
    13  C    8.974095   8.318533   6.828225   5.900664   6.290165
    14  N    7.646490   7.014399   5.537469   4.622515   5.063956
    15  H    1.100549   2.214821   2.843056   3.744589   3.469753
    16  H    1.095344   2.189125   3.499167   4.648071   4.184465
    17  H    1.102499   2.225527   2.894048   4.191915   2.982223
    18  H    2.189654   1.099359   2.117884   2.781082   3.424200
    19  H    2.190266   1.103099   2.140581   3.311441   2.886797
    20  H    4.240100   3.086683   2.225742   1.080231   3.271713
    21  H    3.108390   2.835739   2.155977   3.197160   1.016472
    22  H    5.223431   4.666905   3.294638   3.266220   2.160029
    23  H    7.576288   7.792348   6.664822   6.590392   5.698708
    24  H    7.815509   8.064271   6.972019   6.685478   6.313944
    25  H    8.996931   9.329500   8.250666   8.102020   7.381975
    26  H    9.938440   9.919487   8.627915   8.087803   7.898650
    27  H    9.757298   9.706099   8.388358   8.013725   7.426091
    28  H    6.393333   6.186270   4.859073   4.338000   4.254871
    29  H   10.468598  10.015031   8.546299   7.766970   7.826815
    30  H    9.666362   8.875157   7.383255   6.366710   6.922336
    31  O    7.900321   6.701857   5.346047   4.259823   5.258310
    32  H    8.451662   7.182779   5.913625   4.744481   6.003262
    33  H    8.116313   6.895046   5.556134   4.649045   5.309094
    34  C    6.993200   6.658499   6.372927   5.536458   7.379178
    35  H    7.932295   7.728033   7.356080   6.500853   8.233457
    36  H    5.854701   5.687667   5.465458   4.811622   6.440806
    37  H    7.423242   7.087792   7.020076   6.275297   8.151139
    38  C    7.238894   6.581044   6.077759   4.997725   7.062193
    39  H    6.675988   5.836027   5.440802   4.397649   6.553396
    40  H    8.484415   7.767721   7.271218   6.139053   8.257479
    41  C    7.127359   6.480181   5.627451   4.418078   6.322507
    42  H    7.939799   7.453614   6.579214   5.425488   7.151764
    43  H    6.044382   5.490530   4.595497   3.480424   5.232694
    44  C    7.776592   6.888465   5.857699   4.500240   6.435082
    45  O    7.405790   6.420079   5.218308   3.841484   5.610286
    46  N    9.015463   8.065384   7.085732   5.715276   7.697225
    47  H    9.609358   8.559556   7.514220   6.126375   8.045212
    48  H    9.473989   8.594295   7.725898   6.391058   8.428458
    49  Zn   6.633064   5.696539   4.263021   3.086962   4.200788
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.352327   0.000000
     8  C    5.697091   6.098197   0.000000
     9  C    5.960551   6.202686   1.545455   0.000000
    10  C    4.985162   5.035540   2.542474   1.506081   0.000000
    11  C    3.761557   3.690658   3.056145   2.639613   1.384415
    12  N    5.570470   5.451857   3.879629   2.566447   1.406666
    13  C    4.946395   4.597673   4.781805   3.706191   2.266250
    14  N    3.754217   3.342391   4.435864   3.770019   2.285717
    15  H    4.484360   4.651301   7.735173   8.676609   8.143641
    16  H    5.440225   5.703468   9.291890  10.220828   9.649043
    17  H    4.259013   4.873139   7.909207   8.859033   8.374475
    18  H    4.370166   4.120931   9.081317   9.677306   8.782782
    19  H    4.090963   4.319019   9.183279   9.791215   8.945292
    20  H    3.242543   2.188755   7.762547   7.976753   6.825405
    21  H    2.119002   3.194918   6.664329   7.291578   6.622743
    22  H    1.079399   2.173094   5.136967   5.308862   4.397302
    23  H    4.992823   5.599762   1.098440   2.198583   2.828086
    24  H    5.596835   5.832678   1.098576   2.198739   2.829542
    25  H    6.680650   7.148633   1.095344   2.177048   3.479973
    26  H    6.862445   6.961927   2.174450   1.101125   2.138697
    27  H    6.389407   6.773829   2.175632   1.100990   2.138516
    28  H    3.251244   3.287017   2.919823   3.065564   2.217730
    29  H    6.528130   6.440366   4.342173   2.853989   2.156675
    30  H    5.569033   5.101930   5.837660   4.683063   3.302600
    31  O    4.165020   3.361076   7.623037   7.012568   5.529783
    32  H    4.993319   4.052342   8.419917   7.765152   6.264036
    33  H    4.245254   3.707461   7.898172   7.273649   5.834231
    34  C    7.273969   6.207517   9.108224   9.401196   8.541536
    35  H    8.021535   6.990167   9.028566   9.298350   8.558944
    36  H    6.463783   5.547085   8.355423   8.816055   8.039551
    37  H    8.175271   7.109934  10.296181  10.622031   9.753799
    38  C    6.776554   5.549353   9.079991   9.146625   8.088932
    39  H    6.391889   5.154455   9.500802   9.587867   8.448056
    40  H    7.905865   6.628171  10.058930  10.002091   8.913712
    41  C    5.764071   4.548561   7.556171   7.498639   6.409529
    42  H    6.520292   5.399939   7.332053   7.236985   6.283806
    43  H    4.741162   3.625047   6.721993   6.833897   5.798149
    44  C    5.671013   4.371695   7.812029   7.485966   6.205843
    45  O    4.704640   3.429682   7.266647   6.866957   5.480664
    46  N    6.911630   5.600640   8.893338   8.427315   7.134742
    47  H    7.175597   5.886851   9.267111   8.659255   7.299584
    48  H    7.721505   6.406242   9.486120   9.074813   7.859216
    49  Zn   3.044341   2.031490   6.026684   5.660470   4.239797
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208745   0.000000
    13  C    2.216917   1.364849   0.000000
    14  N    1.412362   2.213999   1.349515   0.000000
    15  H    6.928781   9.120898   8.681480   7.340075   0.000000
    16  H    8.414959  10.565111  10.045645   8.714131   1.773787
    17  H    7.227837   9.344217   8.948721   7.660314   1.787902
    18  H    7.426153   9.436178   8.653493   7.347215   2.565175
    19  H    7.653665   9.599241   8.868426   7.614011   3.113518
    20  H    5.446154   7.215498   6.254895   5.020712   4.142367
    21  H    5.514243   7.406631   6.955996   5.782747   3.569785
    22  H    3.357003   4.974758   4.503595   3.468978   5.314229
    23  H    3.043609   4.163411   4.902161   4.402892   7.147364
    24  H    3.010831   4.188331   4.913787   4.386660   7.167234
    25  H    4.138099   4.718479   5.745821   5.500911   8.439820
    26  H    3.311841   2.875498   4.084892   4.312875   9.376762
    27  H    3.343851   2.840367   4.072615   4.331517   9.365034
    28  H    1.078473   3.265681   3.242127   2.188234   5.938681
    29  H    3.191163   1.014955   2.118833   3.187984  10.113691
    30  H    3.268856   2.166399   1.080359   2.171903   9.425639
    31  O    4.616111   5.048751   3.731670   3.328837   7.933921
    32  H    5.375309   5.689636   4.332391   4.035753   8.472976
    33  H    5.002992   5.324271   4.086414   3.791928   8.261669
    34  C    7.446364   8.997027   8.297213   7.284174   6.232062
    35  H    7.614329   9.020846   8.454783   7.551957   7.074549
    36  H    6.894612   8.660980   8.041098   6.908993   5.028212
    37  H    8.632015  10.193439   9.447440   8.428093   6.716951
    38  C    6.965136   8.328112   7.451757   6.520016   6.639137
    39  H    7.220393   8.667782   7.680425   6.678538   6.236760
    40  H    7.874358   9.005611   8.091311   7.311007   7.907847
    41  C    5.342061   6.617564   5.785669   4.893593   6.509391
    42  H    5.408681   6.502860   5.850976   5.110355   7.213616
    43  H    4.616624   6.211504   5.456440   4.367632   5.408418
    44  C    5.184830   6.108215   5.065594   4.360799   7.324904
    45  O    4.405038   5.313173   4.147223   3.398466   7.081106
    46  N    6.251577   6.838241   5.767195   5.312303   8.580269
    47  H    6.490378   6.817182   5.665974   5.390159   9.255952
    48  H    7.006295   7.616075   6.625105   6.170959   8.971685
    49  Zn   3.050784   4.204687   3.065374   2.027673   6.442524
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764719   0.000000
    18  H    2.502443   3.118994   0.000000
    19  H    2.518322   2.555482   1.765822   0.000000
    20  H    4.998395   4.885481   2.808293   3.777414   0.000000
    21  H    4.054879   2.586612   3.867487   2.953246   4.231044
    22  H    6.281083   4.918260   5.412470   4.978607   4.256249
    23  H    8.601795   7.118128   8.492887   8.423634   7.372145
    24  H    8.812210   7.569686   8.577711   8.869747   7.260304
    25  H    9.981054   8.574107   9.964934  10.034087   8.784615
    26  H   10.988477   9.705535  10.401502  10.647896   8.593588
    27  H   10.826065   9.365646  10.335997  10.287697   8.690229
    28  H    7.470561   6.285497   6.659178   6.919282   4.944753
    29  H   11.559110  10.306674  10.446057  10.580092   8.205344
    30  H   10.718747   9.690140   9.146976   9.366664   6.620538
    31  O    8.822266   8.104661   6.824075   6.975230   4.354962
    32  H    9.321436   8.752201   7.170210   7.453219   4.628242
    33  H    9.031865   8.224794   7.118539   7.031677   4.886954
    34  C    7.423698   7.868166   5.976478   7.634134   4.750965
    35  H    8.399073   8.737198   7.129113   8.745891   5.806312
    36  H    6.306661   6.700180   5.097074   6.719332   4.183649
    37  H    7.692476   8.385284   6.268590   8.003898   5.407263
    38  C    7.771028   8.084514   5.907828   7.458500   4.096080
    39  H    7.149104   7.571771   5.071224   6.611331   3.375184
    40  H    8.976268   9.350334   7.041145   8.593810   5.193067
    41  C    7.863254   7.791802   6.066520   7.380697   3.762648
    42  H    8.691321   8.551351   7.093969   8.404408   4.882812
    43  H    6.841175   6.648940   5.201424   6.435398   3.006001
    44  C    8.569091   8.373393   6.534859   7.644749   3.872214
    45  O    8.276699   7.882734   6.229689   7.078600   3.429985
    46  N    9.760423   9.653129   7.629156   8.773118   5.006893
    47  H   10.376256  10.203479   8.165290   9.179970   5.472960
    48  H   10.157752  10.176694   8.069635   9.347566   5.604346
    49  Zn   7.624460   6.858299   5.848342   6.251768   3.276246
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554573   0.000000
    23  H    5.772040   4.363178   0.000000
    24  H    6.583868   5.233904   1.789035   0.000000
    25  H    7.469691   6.095444   1.769606   1.768438   0.000000
    26  H    8.256772   6.285358   3.096557   2.535174   2.494727
    27  H    7.637293   5.594362   2.537995   3.097451   2.495556
    28  H    4.793910   3.005003   2.738814   2.654427   4.001771
    29  H    8.331010   5.873672   4.725331   4.766591   5.015069
    30  H    7.629247   5.173196   5.959553   5.977837   6.775393
    31  O    6.101438   4.278065   7.352715   7.570275   8.699804
    32  H    6.884243   5.202767   8.214453   8.307489   9.499058
    33  H    6.048296   4.221041   7.532143   7.963401   8.951834
    34  C    8.219689   8.106178   9.231035   8.171665   9.937609
    35  H    9.056684   8.754487   9.299774   8.035808   9.779810
    36  H    7.211715   7.311768   8.389369   7.417740   9.163733
    37  H    8.965526   9.071172  10.386718   9.353431  11.115100
    38  C    7.999566   7.589439   9.174663   8.252574  10.007829
    39  H    7.491671   7.293668   9.456742   8.744939  10.474749
    40  H    9.215066   8.684812  10.228105   9.236211  10.979486
    41  C    7.280244   6.417616   7.706055   6.785417   8.510886
    42  H    8.068984   7.055755   7.652389   6.497249   8.209826
    43  H    6.158856   5.426460   6.764093   5.953834   7.686820
    44  C    7.437134   6.226969   7.930313   7.207904   8.829999
    45  O    6.607120   5.176612   7.268409   6.810657   8.331507
    46  N    8.706879   7.431667   9.086873   8.305517   9.890953
    47  H    9.052462   7.619050   9.443004   8.778219  10.280151
    48  H    9.434278   8.285942   9.740642   8.819222  10.444746
    49  Zn   5.119989   3.302561   5.818544   5.787837   7.121713
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.764739   0.000000
    28  H    3.780985   3.842789   0.000000
    29  H    2.935191   2.868210   4.223273   0.000000
    30  H    4.972461   4.951996   4.256455   2.559816   0.000000
    31  O    7.594886   7.383469   5.018220   5.766216   3.437226
    32  H    8.263700   8.173788   5.789337   6.350903   3.876290
    33  H    7.937644   7.513309   5.422020   5.982159   3.764335
    34  C    9.511315  10.426261   6.950694   9.860863   8.682946
    35  H    9.261118  10.364968   7.171901   9.814203   8.864838
    36  H    9.020101   9.826902   6.250740   9.574458   8.555441
    37  H   10.741062  11.642803   8.116281  11.060379   9.787010
    38  C    9.294912  10.114409   6.642591   9.177113   7.679788
    39  H    9.863405  10.494175   6.865924   9.559501   7.863952
    40  H   10.059829  10.968137   7.670445   9.782570   8.185081
    41  C    7.635231   8.455794   5.131374   7.458204   6.070808
    42  H    7.202061   8.248018   5.262823   7.260312   6.176718
    43  H    7.097406   7.783404   4.219964   7.131203   5.915864
    44  C    7.657925   8.335004   5.237640   6.895930   5.111386
    45  O    7.180546   7.612900   4.549390   6.139650   4.170902
    46  N    8.493845   9.251570   6.432599   7.507200   5.598911
    47  H    8.739166   9.400050   6.805267   7.413668   5.311446
    48  H    9.060799   9.950388   7.130038   8.260336   6.488442
    49  Zn   6.227102   6.258015   3.216646   5.130167   3.347417
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977005   0.000000
    33  H    0.976314   1.614893   0.000000
    34  C    7.679276   7.618734   8.552788   0.000000
    35  H    8.342514   8.289656   9.253444   1.309118   0.000000
    36  H    7.538860   7.632952   8.346573   1.281038   2.098652
    37  H    8.542733   8.407260   9.398025   1.232128   2.011644
    38  C    6.442649   6.258777   7.343096   1.575122   2.410659
    39  H    6.075396   5.863017   6.903867   2.367661   3.496180
    40  H    7.020418   6.675801   7.946523   2.345282   2.784275
    41  C    5.322001   5.276055   6.252941   2.662071   3.046188
    42  H    6.081449   6.056587   7.025112   2.930574   2.751654
    43  H    5.107379   5.272011   5.959800   2.943226   3.466589
    44  C    4.167246   3.961985   5.135276   4.022363   4.446764
    45  O    2.910727   2.844263   3.873324   4.987834   5.516454
    46  N    4.761227   4.305838   5.720768   4.573578   4.862967
    47  H    4.423142   3.821222   5.338711   5.567643   5.879411
    48  H    5.773236   5.301991   6.731446   4.241454   4.388147
    49  Zn   2.067679   2.684335   2.780860   6.220566   6.790393
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.095620   0.000000
    38  C    2.369577   2.252422   0.000000
    39  H    2.813389   2.685558   1.258941   0.000000
    40  H    3.456930   2.592444   1.295980   2.026823   0.000000
    41  C    2.930231   3.732586   1.726532   2.437271   2.548034
    42  H    3.303260   4.055230   2.430228   3.458630   2.928983
    43  H    2.652986   4.073002   2.428989   2.813101   3.544992
    44  C    4.354941   4.936724   2.701239   2.990569   3.111386
    45  O    5.060446   5.926363   3.736626   3.730558   4.306472
    46  N    5.205972   5.306825   3.138769   3.486643   2.971547
    47  H    6.174988   6.256789   4.091149   4.272799   3.856675
    48  H    5.085970   4.854594   2.899450   3.459019   2.362354
    49  Zn   5.904453   7.228347   5.247217   5.103248   6.069637
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.230242   0.000000
    43  H    1.221114   1.986509   0.000000
    44  C    1.522148   2.243067   2.229512   0.000000
    45  O    2.472301   3.230904   2.600759   1.295627   0.000000
    46  N    2.468109   2.851739   3.460303   1.344889   2.273449
    47  H    3.410788   3.792987   4.287166   2.061450   2.504276
    48  H    2.641294   2.797185   3.807851   2.062753   3.201495
    49  Zn   3.889757   4.565542   3.382537   3.182683   1.982385
                   46         47         48         49
    46  N    0.000000
    47  H    1.019627   0.000000
    48  H    1.018021   1.749130   0.000000
    49  Zn   4.238735   4.337474   5.165694   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.486967   -4.456027    1.013516
      2          6           0        3.549263   -3.558207   -0.261172
      3          6           0        2.278711   -2.797732   -0.532271
      4          6           0        2.002114   -1.440932   -0.648975
      5          7           0        1.039664   -3.432580   -0.717094
      6          6           0        0.074283   -2.495213   -0.929413
      7          7           0        0.623761   -1.259972   -0.897100
      8          6           0       -4.160082   -1.884860    2.832830
      9          6           0       -4.865990   -0.824996    1.957150
     10          6           0       -3.952856   -0.216416    0.925599
     11          6           0       -2.604016   -0.391466    0.667545
     12          7           0       -4.376273    0.730339   -0.024707
     13          6           0       -3.321288    1.099529   -0.807981
     14          7           0       -2.216595    0.433548   -0.411354
     15          1           0        3.260831   -3.864143    1.913373
     16          1           0        4.454208   -4.945639    1.170044
     17          1           0        2.734755   -5.257019    0.923559
     18          1           0        4.362966   -2.826280   -0.157439
     19          1           0        3.795808   -4.181324   -1.137396
     20          1           0        2.691062   -0.611211   -0.587227
     21          1           0        0.887724   -4.437295   -0.691090
     22          1           0       -0.965733   -2.727733   -1.100888
     23          1           0       -3.787707   -2.721926    2.226836
     24          1           0       -3.322528   -1.448141    3.393766
     25          1           0       -4.865953   -2.294576    3.563348
     26          1           0       -5.267483   -0.027820    2.601968
     27          1           0       -5.729816   -1.283663    1.451573
     28          1           0       -1.904690   -1.024760    1.190026
     29          1           0       -5.322989    1.085298   -0.113401
     30          1           0       -3.381788    1.817897   -1.612632
     31          8           0       -0.434409    0.979067   -3.169502
     32          1           0        0.006366    1.787766   -3.495482
     33          1           0       -0.745073    0.418596   -3.906081
     34          6           0        3.962855    2.232132    3.000197
     35          1           0        3.409794    2.899867    3.981035
     36          1           0        3.678077    0.992028    3.148861
     37          1           0        5.168156    2.464934    3.105987
     38          6           0        3.539970    2.760636    1.577924
     39          1           0        4.144025    2.177047    0.640121
     40          1           0        3.877867    4.007097    1.469633
     41          6           0        1.847338    2.469298    1.401771
     42          1           0        1.237186    3.049060    2.299037
     43          1           0        1.621573    1.272983    1.496532
     44          6           0        1.313908    2.949582    0.059492
     45          8           0        0.686073    2.166390   -0.759706
     46          7           0        1.487530    4.239184   -0.280371
     47          1           0        1.120078    4.600007   -1.160385
     48          1           0        2.003347    4.875633    0.323974
     49         30           0       -0.332902    0.513135   -1.157562
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1992122      0.1579920      0.1199745
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1905.9803084551 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12325 LenP2D=   47190.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.91D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000109    0.000593    0.000119 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.98971583     A.U. after   10 cycles
            NFock= 10  Conv=0.67D-08     -V/T= 1.9608
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12325 LenP2D=   47190.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001572183   -0.000398273    0.001237143
      3        6           0.000752716   -0.000893921    0.000432553
      4        6          -0.000715687    0.002573271    0.000157916
      5        7          -0.000068269   -0.000644264    0.000265465
      6        6           0.001180485   -0.000925502   -0.000960832
      7        7          -0.001706280    0.001736379    0.001235568
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000420863    0.000358188   -0.000069768
     10        6           0.000521005   -0.000838616   -0.000749193
     11        6          -0.000724314   -0.001085135   -0.000383852
     12        7          -0.000312462    0.000156841    0.000370740
     13        6           0.000157556    0.000231830    0.001363709
     14        7          -0.000166656    0.001219413   -0.000499510
     15        1          -0.000658906    0.001777523   -0.002320711
     16        1          -0.000026675   -0.000357691   -0.000743985
     17        1          -0.000811648   -0.002801844   -0.000334420
     18        1           0.000713762    0.002653962    0.000120329
     19        1           0.000536675   -0.001673452    0.001941323
     20        1           0.000692600    0.001584328    0.000306830
     21        1          -0.000094845   -0.001743740   -0.000277190
     22        1          -0.000357152   -0.000507008    0.000060381
     23        1           0.000295664   -0.000812432    0.000441247
     24        1           0.000394136    0.000851961   -0.000539518
     25        1          -0.000222602   -0.000272600   -0.000552267
     26        1          -0.000449138    0.000775500   -0.000497511
     27        1          -0.000397005   -0.000652592    0.000554070
     28        1           0.000381867   -0.000258106   -0.000800110
     29        1           0.000041620    0.000080755    0.000094246
     30        1          -0.000072567    0.000842346    0.001244856
     31        8          -0.000413324   -0.000028499   -0.000010238
     32        1           0.000079045   -0.000137424    0.000013790
     33        1           0.000105729    0.000080282   -0.000090129
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.044167326    0.042472465   -0.048465285
     36        1          -0.005313257   -0.071904944   -0.018846109
     37        1           0.052810173    0.032885949   -0.000198429
     38        6           0.000634703   -0.010143041   -0.031427283
     39        1           0.043613584   -0.029636370    0.041505348
     40        1           0.010469926    0.071586917    0.016711496
     41        6          -0.004949511    0.001936043    0.035570761
     42        1          -0.041817583    0.027439421   -0.032533560
     43        1          -0.001262626   -0.058526576   -0.012106672
     44        6           0.002703222    0.002662927    0.003114969
     45        8          -0.001190229   -0.001081773    0.001340494
     46        7          -0.001087110   -0.002539298   -0.000491668
     47        1          -0.001661316    0.000387789    0.003870010
     48        1           0.001186638    0.002833338   -0.001949619
     49       30           0.000055869   -0.000465809    0.000436420
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.071904944 RMS     0.015476382

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.078040166 RMS     0.012023929
 Search for a local minimum.
 Step number  74 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   74   64
 ITU=  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01082095 RMS(Int)=  0.00001774
 Iteration  2 RMS(Cart)=  0.00005377 RMS(Int)=  0.00000241
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000241
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607  -0.00218   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00077   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00128   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00020   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00017   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00003   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872   0.00991   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00786   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.04377   0.00000   0.00000   0.00000   4.72042
    R1        2.94869  -0.00514   0.00000  -0.00329  -0.00329   2.94540
    R2        2.07974  -0.00293   0.00000  -0.00188  -0.00188   2.07786
    R3        2.06990  -0.00026   0.00000  -0.00017  -0.00017   2.06973
    R4        2.08342  -0.00284   0.00000  -0.00182  -0.00182   2.08160
    R5        2.84473  -0.00119   0.00000  -0.00080  -0.00080   2.84393
    R6        2.07749  -0.00259   0.00000  -0.00166  -0.00166   2.07583
    R7        2.08456  -0.00254   0.00000  -0.00163  -0.00163   2.08293
    R8        2.62599  -0.00402   0.00000  -0.00257  -0.00257   2.62342
    R9        2.65399  -0.00078   0.00000  -0.00051  -0.00051   2.65348
   R10        2.66858  -0.00131   0.00000  -0.00085  -0.00085   2.66773
   R11        2.04134  -0.00174   0.00000  -0.00111  -0.00111   2.04023
   R12        2.57426  -0.00031   0.00000  -0.00023  -0.00023   2.57403
   R13        1.92085  -0.00175   0.00000  -0.00112  -0.00112   1.91973
   R14        2.55553  -0.00247   0.00000  -0.00159  -0.00159   2.55394
   R15        2.03977  -0.00055   0.00000  -0.00035  -0.00035   2.03941
   R16        3.83896  -0.00035   0.00000  -0.00025  -0.00025   3.83871
   R17        2.92049  -0.00103   0.00000  -0.00065  -0.00065   2.91984
   R18        2.07575  -0.00093   0.00000  -0.00060  -0.00060   2.07515
   R19        2.07601  -0.00104   0.00000  -0.00067  -0.00067   2.07534
   R20        2.06990  -0.00062   0.00000  -0.00040  -0.00040   2.06950
   R21        2.84608  -0.00033   0.00000  -0.00018  -0.00018   2.84590
   R22        2.08082  -0.00101   0.00000  -0.00065  -0.00065   2.08018
   R23        2.08057  -0.00091   0.00000  -0.00058  -0.00058   2.07999
   R24        2.61616   0.00074   0.00000   0.00050   0.00051   2.61667
   R25        2.65821  -0.00190   0.00000  -0.00122  -0.00122   2.65700
   R26        2.66898  -0.00121   0.00000  -0.00074  -0.00074   2.66824
   R27        2.03802  -0.00086   0.00000  -0.00055  -0.00055   2.03747
   R28        2.57919  -0.00113   0.00000  -0.00073  -0.00073   2.57846
   R29        1.91799   0.00001   0.00000   0.00001   0.00001   1.91799
   R30        2.55021  -0.00077   0.00000  -0.00050  -0.00050   2.54972
   R31        2.04158  -0.00150   0.00000  -0.00096  -0.00096   2.04062
   R32        3.83175   0.00012   0.00000   0.00011   0.00011   3.83185
   R33        1.84627   0.00009   0.00000   0.00005   0.00005   1.84633
   R34        1.84497   0.00013   0.00000   0.00008   0.00008   1.84505
   R35        3.90735   0.00009   0.00000   0.00006   0.00006   3.90741
   R36        2.47387  -0.07804   0.00000  -0.05000  -0.05000   2.42387
   R37        2.42081  -0.07439   0.00000  -0.04766  -0.04766   2.37315
   R38        2.32838  -0.06137   0.00000  -0.03932  -0.03932   2.28906
   R39        2.97655  -0.02191   0.00000  -0.01403  -0.01403   2.96252
   R40        2.37905  -0.06708   0.00000  -0.04298  -0.04298   2.33607
   R41        2.44905  -0.07397   0.00000  -0.04739  -0.04739   2.40165
   R42        3.26267  -0.05420   0.00000  -0.03466  -0.03465   3.22802
   R43        2.32482  -0.05957   0.00000  -0.03817  -0.03817   2.28665
   R44        2.30757  -0.05964   0.00000  -0.03821  -0.03821   2.26936
   R45        2.87644  -0.00587   0.00000  -0.00374  -0.00374   2.87270
   R46        2.44838  -0.00241   0.00000  -0.00149  -0.00148   2.44690
   R47        2.54147  -0.00130   0.00000  -0.00083  -0.00083   2.54064
   R48        3.74617  -0.00051   0.00000  -0.00026  -0.00026   3.74591
   R49        1.92682  -0.00422   0.00000  -0.00270  -0.00270   1.92411
   R50        1.92378  -0.00363   0.00000  -0.00233  -0.00233   1.92146
    A1        1.94625  -0.00025   0.00000  -0.00016  -0.00016   1.94609
    A2        1.91631  -0.00082   0.00000  -0.00052  -0.00052   1.91578
    A3        1.95910  -0.00045   0.00000  -0.00029  -0.00029   1.95881
    A4        1.88073   0.00071   0.00000   0.00046   0.00046   1.88119
    A5        1.89363   0.00010   0.00000   0.00006   0.00006   1.89369
    A6        1.86439   0.00081   0.00000   0.00052   0.00052   1.86491
    A7        1.98678  -0.00208   0.00000  -0.00140  -0.00141   1.98538
    A8        1.91298   0.00021   0.00000   0.00015   0.00015   1.91313
    A9        1.91006   0.00029   0.00000   0.00021   0.00021   1.91027
   A10        1.88112   0.00125   0.00000   0.00082   0.00082   1.88194
   A11        1.90811   0.00093   0.00000   0.00062   0.00062   1.90873
   A12        1.86044  -0.00050   0.00000  -0.00033  -0.00033   1.86011
   A13        2.31362  -0.00058   0.00000  -0.00034  -0.00034   2.31328
   A14        2.14120   0.00111   0.00000   0.00067   0.00067   2.14187
   A15        1.82833  -0.00054   0.00000  -0.00033  -0.00033   1.82801
   A16        1.91151   0.00073   0.00000   0.00044   0.00044   1.91195
   A17        2.23726  -0.00053   0.00000  -0.00033  -0.00033   2.23693
   A18        2.13428  -0.00020   0.00000  -0.00011  -0.00011   2.13416
   A19        1.91207   0.00051   0.00000   0.00032   0.00032   1.91239
   A20        2.18378  -0.00047   0.00000  -0.00030  -0.00030   2.18348
   A21        2.18732  -0.00004   0.00000  -0.00003  -0.00003   2.18730
   A22        1.91437  -0.00129   0.00000  -0.00082  -0.00082   1.91355
   A23        2.16439   0.00094   0.00000   0.00060   0.00060   2.16499
   A24        2.20440   0.00036   0.00000   0.00023   0.00023   2.20463
   A25        1.85849   0.00059   0.00000   0.00039   0.00039   1.85888
   A26        2.20684   0.00023   0.00000   0.00021   0.00021   2.20706
   A27        2.21785  -0.00082   0.00000  -0.00060  -0.00060   2.21725
   A28        1.94428   0.00018   0.00000   0.00011   0.00011   1.94439
   A29        1.94435   0.00026   0.00000   0.00017   0.00017   1.94452
   A30        1.91778  -0.00033   0.00000  -0.00021  -0.00021   1.91757
   A31        1.90305  -0.00031   0.00000  -0.00020  -0.00020   1.90285
   A32        1.87691   0.00009   0.00000   0.00006   0.00006   1.87697
   A33        1.87494   0.00010   0.00000   0.00006   0.00006   1.87500
   A34        1.96955   0.00054   0.00000   0.00041   0.00041   1.96996
   A35        1.90840  -0.00007   0.00000  -0.00004  -0.00004   1.90836
   A36        1.91014  -0.00022   0.00000  -0.00018  -0.00018   1.90995
   A37        1.90670  -0.00020   0.00000  -0.00015  -0.00015   1.90655
   A38        1.90659  -0.00005   0.00000  -0.00005  -0.00005   1.90654
   A39        1.85921  -0.00004   0.00000  -0.00002  -0.00002   1.85919
   A40        2.30137   0.00110   0.00000   0.00077   0.00077   2.30213
   A41        2.15578  -0.00118   0.00000  -0.00081  -0.00081   2.15497
   A42        1.82601   0.00008   0.00000   0.00004   0.00004   1.82605
   A43        1.91324   0.00003   0.00000   0.00002   0.00002   1.91326
   A44        2.23410   0.00029   0.00000   0.00019   0.00019   2.23429
   A45        2.13557  -0.00032   0.00000  -0.00020  -0.00020   2.13536
   A46        1.91463  -0.00042   0.00000  -0.00026  -0.00026   1.91437
   A47        2.18363   0.00009   0.00000   0.00005   0.00005   2.18368
   A48        2.18493   0.00033   0.00000   0.00021   0.00021   2.18513
   A49        1.90772   0.00113   0.00000   0.00074   0.00074   1.90845
   A50        2.17003  -0.00067   0.00000  -0.00043  -0.00043   2.16960
   A51        2.20543  -0.00047   0.00000  -0.00030  -0.00030   2.20513
   A52        1.86318  -0.00083   0.00000  -0.00054  -0.00054   1.86264
   A53        2.16383   0.00053   0.00000   0.00039   0.00039   2.16422
   A54        2.25613   0.00030   0.00000   0.00015   0.00015   2.25627
   A55        1.94659   0.00004   0.00000   0.00002   0.00002   1.94661
   A56        2.08178  -0.00007   0.00000  -0.00005  -0.00005   2.08173
   A57        2.24001   0.00005   0.00000   0.00003   0.00003   2.24004
   A58        1.88904  -0.00066   0.00000  -0.00042  -0.00042   1.88862
   A59        1.82613  -0.00079   0.00000  -0.00051  -0.00050   1.82563
   A60        1.97356  -0.00562   0.00000  -0.00360  -0.00360   1.96996
   A61        1.97187  -0.01000   0.00000  -0.00641  -0.00642   1.96545
   A62        1.94971   0.00297   0.00000   0.00190   0.00190   1.95161
   A63        1.85122   0.01357   0.00000   0.00869   0.00869   1.85991
   A64        1.96955  -0.00574   0.00000  -0.00371  -0.00371   1.96584
   A65        1.90515  -0.00055   0.00000  -0.00041  -0.00039   1.90476
   A66        1.87414   0.01469   0.00000   0.00956   0.00957   1.88371
   A67        1.83226   0.00394   0.00000   0.00255   0.00254   1.83480
   A68        1.89248  -0.00320   0.00000  -0.00210  -0.00210   1.89039
   A69        1.99257  -0.01011   0.00000  -0.00652  -0.00653   1.98604
   A70        1.90953  -0.00364   0.00000  -0.00229  -0.00230   1.90723
   A71        1.91628  -0.00408   0.00000  -0.00255  -0.00256   1.91372
   A72        1.96091   0.00468   0.00000   0.00281   0.00281   1.96372
   A73        1.88956   0.00070   0.00000   0.00043   0.00042   1.88998
   A74        1.89722   0.00099   0.00000   0.00069   0.00069   1.89790
   A75        1.88890   0.00134   0.00000   0.00092   0.00092   1.88982
   A76        2.13726   0.00091   0.00000   0.00086   0.00086   2.13812
   A77        2.07164  -0.00218   0.00000  -0.00153  -0.00153   2.07011
   A78        2.07421   0.00128   0.00000   0.00068   0.00068   2.07488
   A79        2.10704  -0.00004   0.00000  -0.00002  -0.00002   2.10702
   A80        2.11166   0.00024   0.00000   0.00015   0.00015   2.11181
   A81        2.06431  -0.00021   0.00000  -0.00013  -0.00013   2.06418
   A82        1.93482  -0.00027   0.00000  -0.00032  -0.00033   1.93449
   A83        1.92256   0.00001   0.00000   0.00010   0.00010   1.92266
   A84        2.04892   0.00008   0.00000   0.00007   0.00007   2.04899
   A85        1.89793   0.00021   0.00000   0.00012   0.00012   1.89805
   A86        2.02238   0.00034   0.00000   0.00038   0.00039   2.02277
   A87        1.60339  -0.00035   0.00000  -0.00033  -0.00033   1.60306
   A88        2.78386   0.00053   0.00000   0.00069   0.00070   2.78456
   A89        3.56084  -0.00048   0.00000  -0.00057  -0.00057   3.56026
    D1       -1.01909   0.00006   0.00000   0.00004   0.00004  -1.01906
    D2        1.08891   0.00040   0.00000   0.00025   0.00025   1.08916
    D3        3.12336   0.00009   0.00000   0.00006   0.00006   3.12342
    D4       -3.10232  -0.00014   0.00000  -0.00009  -0.00009  -3.10241
    D5       -0.99432   0.00020   0.00000   0.00012   0.00012  -0.99420
    D6        1.04013  -0.00011   0.00000  -0.00006  -0.00006   1.04006
    D7        1.10992  -0.00033   0.00000  -0.00021  -0.00021   1.10971
    D8       -3.06526   0.00002   0.00000   0.00000   0.00000  -3.06526
    D9       -1.03082  -0.00030   0.00000  -0.00018  -0.00018  -1.03100
   D10        2.11555   0.00008   0.00000   0.00004   0.00004   2.11559
   D11       -1.01532   0.00013   0.00000   0.00009   0.00009  -1.01523
   D12       -0.01019   0.00027   0.00000   0.00017   0.00017  -0.01002
   D13       -3.14106   0.00033   0.00000   0.00022   0.00022  -3.14084
   D14       -2.02583  -0.00030   0.00000  -0.00021  -0.00021  -2.02604
   D15        1.12649  -0.00025   0.00000  -0.00016  -0.00016   1.12633
   D16       -3.13068   0.00005   0.00000   0.00006   0.00006  -3.13061
   D17        0.02905  -0.00007   0.00000  -0.00004  -0.00004   0.02901
   D18        0.00159   0.00001   0.00000   0.00003   0.00003   0.00161
   D19       -3.12187  -0.00011   0.00000  -0.00008  -0.00008  -3.12195
   D20        3.13053   0.00003   0.00000  -0.00001  -0.00001   3.13052
   D21       -0.00579  -0.00002   0.00000  -0.00003  -0.00003  -0.00582
   D22       -0.00290   0.00007   0.00000   0.00003   0.00003  -0.00287
   D23       -3.13922   0.00002   0.00000   0.00001   0.00001  -3.13921
   D24        0.00027  -0.00008   0.00000  -0.00007  -0.00007   0.00019
   D25       -3.13872  -0.00002   0.00000  -0.00005  -0.00005  -3.13877
   D26        3.12500   0.00002   0.00000   0.00002   0.00002   3.12502
   D27       -0.01399   0.00009   0.00000   0.00005   0.00005  -0.01394
   D28        0.00321  -0.00013   0.00000  -0.00008  -0.00008   0.00313
   D29        3.13938  -0.00001   0.00000   0.00001   0.00001   3.13939
   D30        3.13952  -0.00008   0.00000  -0.00006  -0.00006   3.13946
   D31       -0.00749   0.00003   0.00000   0.00002   0.00002  -0.00747
   D32       -0.00212   0.00013   0.00000   0.00009   0.00009  -0.00202
   D33        3.13685   0.00006   0.00000   0.00007   0.00007   3.13692
   D34       -3.13813   0.00001   0.00000   0.00000   0.00000  -3.13813
   D35        0.00083  -0.00006   0.00000  -0.00002  -0.00002   0.00081
   D36       -2.55381  -0.00014   0.00000  -0.00012  -0.00012  -2.55393
   D37        1.62789  -0.00022   0.00000  -0.00012  -0.00012   1.62777
   D38       -0.17427   0.00017   0.00000   0.00019   0.00019  -0.17408
   D39        0.59091  -0.00006   0.00000  -0.00009  -0.00009   0.59082
   D40       -1.51058  -0.00014   0.00000  -0.00009  -0.00009  -1.51067
   D41        2.97045   0.00025   0.00000   0.00022   0.00022   2.97067
   D42       -1.06311   0.00001   0.00000   0.00002   0.00002  -1.06309
   D43        3.09424  -0.00005   0.00000  -0.00004  -0.00004   3.09419
   D44        1.06384   0.00016   0.00000   0.00010   0.00010   1.06394
   D45        1.06614  -0.00007   0.00000  -0.00003  -0.00003   1.06611
   D46       -1.05970  -0.00014   0.00000  -0.00010  -0.00010  -1.05980
   D47       -3.09010   0.00008   0.00000   0.00005   0.00005  -3.09005
   D48       -3.14128   0.00000   0.00000   0.00001   0.00001  -3.14127
   D49        1.01606  -0.00006   0.00000  -0.00005  -0.00005   1.01601
   D50       -1.01434   0.00015   0.00000   0.00009   0.00009  -1.01424
   D51       -0.05783   0.00001   0.00000  -0.00002  -0.00002  -0.05785
   D52        3.09435  -0.00009   0.00000  -0.00011  -0.00011   3.09424
   D53        2.06898   0.00015   0.00000   0.00010   0.00010   2.06908
   D54       -1.06203   0.00005   0.00000   0.00001   0.00001  -1.06202
   D55       -2.18677  -0.00004   0.00000  -0.00003  -0.00003  -2.18680
   D56        0.96541  -0.00014   0.00000  -0.00012  -0.00012   0.96529
   D57       -3.12890  -0.00029   0.00000  -0.00024  -0.00024  -3.12914
   D58       -0.01256  -0.00002   0.00000  -0.00002  -0.00002  -0.01258
   D59        0.00357  -0.00020   0.00000  -0.00017  -0.00017   0.00340
   D60        3.11991   0.00007   0.00000   0.00005   0.00005   3.11996
   D61        3.13154   0.00020   0.00000   0.00018   0.00018   3.13172
   D62       -0.00924   0.00010   0.00000   0.00008   0.00008  -0.00916
   D63       -0.00191   0.00011   0.00000   0.00011   0.00011  -0.00180
   D64        3.14051   0.00001   0.00000   0.00001   0.00001   3.14051
   D65       -0.00399   0.00023   0.00000   0.00018   0.00018  -0.00381
   D66       -3.13632   0.00009   0.00000   0.00013   0.00013  -3.13619
   D67       -3.12202  -0.00003   0.00000  -0.00004  -0.00004  -3.12206
   D68        0.02883  -0.00017   0.00000  -0.00009  -0.00009   0.02875
   D69       -0.00053   0.00003   0.00000   0.00000   0.00000  -0.00053
   D70       -3.13828  -0.00010   0.00000  -0.00009  -0.00009  -3.13838
   D71        3.14024   0.00013   0.00000   0.00010   0.00010   3.14034
   D72        0.00249   0.00001   0.00000   0.00001   0.00001   0.00249
   D73        0.00272  -0.00015   0.00000  -0.00011  -0.00011   0.00261
   D74        3.13439   0.00000   0.00000  -0.00005  -0.00005   3.13434
   D75        3.14037  -0.00003   0.00000  -0.00001  -0.00001   3.14036
   D76       -0.01115   0.00013   0.00000   0.00005   0.00004  -0.01110
   D77        0.50658   0.00012   0.00000   0.00002   0.00001   0.50659
   D78        2.62264   0.00009   0.00000   0.00001   0.00001   2.62265
   D79       -1.88550  -0.00006   0.00000  -0.00015  -0.00015  -1.88565
   D80       -2.62355  -0.00004   0.00000  -0.00004  -0.00004  -2.62360
   D81       -0.50749  -0.00007   0.00000  -0.00005  -0.00005  -0.50754
   D82        1.26755  -0.00023   0.00000  -0.00021  -0.00021   1.26734
   D83       -2.05928  -0.00011   0.00000  -0.00011  -0.00011  -2.05940
   D84        2.10034   0.00009   0.00000   0.00015   0.00015   2.10049
   D85        0.03783  -0.00018   0.00000  -0.00016  -0.00016   0.03767
   D86        0.88157   0.00000   0.00000  -0.00005  -0.00005   0.88153
   D87       -1.24199   0.00020   0.00000   0.00022   0.00022  -1.24177
   D88        2.97869  -0.00007   0.00000  -0.00009  -0.00009   2.97860
   D89        3.06137   0.00197   0.00000   0.00125   0.00125   3.06261
   D90        1.03127   0.00087   0.00000   0.00057   0.00057   1.03184
   D91       -1.13735   0.00428   0.00000   0.00274   0.00274  -1.13462
   D92       -1.08566  -0.00082   0.00000  -0.00054  -0.00054  -1.08620
   D93       -3.11575  -0.00192   0.00000  -0.00122  -0.00122  -3.11697
   D94        0.99881   0.00149   0.00000   0.00096   0.00095   0.99976
   D95        1.06986  -0.00232   0.00000  -0.00150  -0.00149   1.06837
   D96       -0.96024  -0.00341   0.00000  -0.00218  -0.00217  -0.96240
   D97       -3.12886  -0.00001   0.00000   0.00000   0.00000  -3.12886
   D98        1.02591  -0.00058   0.00000  -0.00036  -0.00036   1.02554
   D99       -1.04548   0.00320   0.00000   0.00203   0.00202  -1.04346
   D100       3.13475   0.00123   0.00000   0.00077   0.00076   3.13551
   D101      -3.12415  -0.00066   0.00000  -0.00039  -0.00039  -3.12454
   D102       1.08765   0.00312   0.00000   0.00200   0.00199   1.08964
   D103      -1.01531   0.00115   0.00000   0.00074   0.00073  -1.01458
   D104      -1.08862  -0.00392   0.00000  -0.00251  -0.00250  -1.09112
   D105       3.12318  -0.00014   0.00000  -0.00012  -0.00011   3.12306
   D106       1.02021  -0.00211   0.00000  -0.00138  -0.00137   1.01884
   D107       2.16590  -0.00036   0.00000  -0.00021  -0.00021   2.16569
   D108      -0.98993   0.00037   0.00000   0.00026   0.00026  -0.98967
   D109      -2.00138  -0.00124   0.00000  -0.00081  -0.00081  -2.00219
   D110       1.12598  -0.00052   0.00000  -0.00035  -0.00035   1.12563
   D111       0.04720   0.00087   0.00000   0.00057   0.00057   0.04778
   D112      -3.10863   0.00159   0.00000   0.00104   0.00104  -3.10759
   D113      -0.74027  -0.00002   0.00000   0.00007   0.00007  -0.74020
   D114       1.44292   0.00021   0.00000   0.00028   0.00028   1.44321
   D115      -2.80612   0.00020   0.00000   0.00020   0.00020  -2.80592
   D116       2.54436  -0.00028   0.00000  -0.00019  -0.00019   2.54417
   D117      -1.55563  -0.00005   0.00000   0.00002   0.00002  -1.55561
   D118       0.47851  -0.00006   0.00000  -0.00005  -0.00005   0.47845
   D119      -3.11183  -0.00058   0.00000  -0.00038  -0.00038  -3.11221
   D120       0.05033  -0.00041   0.00000  -0.00027  -0.00027   0.05006
   D121       0.01604   0.00011   0.00000   0.00008   0.00008   0.01612
   D122      -3.10497   0.00028   0.00000   0.00018   0.00018  -3.10479
         Item               Value     Threshold  Converged?
 Maximum Force            0.078040     0.000450     NO 
 RMS     Force            0.011899     0.000300     NO 
 Maximum Displacement     0.055073     0.001800     NO 
 RMS     Displacement     0.010843     0.001200     NO 
 Predicted change in Energy=-7.994607D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.078001    2.654988    0.412275
      3          6           0       -2.714279    2.265473   -0.091103
      4          6           0       -2.171834    1.050693   -0.487738
      5          7           0       -1.666908    3.189180   -0.237544
      6          6           0       -0.555152    2.549528   -0.696029
      7          7           0       -0.823867    1.235731   -0.864103
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.921071    1.584462    1.449848
     10          6           0        4.046005    0.970532    0.389025
     11          6           0        2.670102    0.873449    0.267326
     12          7           0        4.549910    0.325146   -0.753978
     13          6           0        3.515503   -0.134801   -1.515691
     14          7           0        2.346803    0.181035   -0.919982
     15          1           0       -3.614941    2.637097    2.575610
     16          1           0       -5.086707    3.527744    2.145590
     17          1           0       -3.511787    4.261838    1.840331
     18          1           0       -4.700828    1.750323    0.430401
     19          1           0       -4.548705    3.346498   -0.305483
     20          1           0       -2.657740    0.087926   -0.538737
     21          1           0       -1.729424    4.181303   -0.028281
     22          1           0        0.385841    3.039777   -0.893220
     23          1           0        3.504784    3.108252    2.159735
     24          1           0        3.455373    1.580586    3.088196
     25          1           0        4.794195    2.714719    3.305460
     26          1           0        5.552592    0.801499    1.896919
     27          1           0        5.604890    2.308686    0.981457
     28          1           0        1.916252    1.229362    0.951075
     29          1           0        5.534080    0.217533   -0.977517
     30          1           0        3.635561   -0.669731   -2.446021
     31          8           0        0.420923   -0.273750   -3.597056
     32          1           0        0.127620   -1.093165   -4.041046
     33          1           0        0.520548    0.461648   -4.231517
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.104685   -4.221281    3.271946
     36          1           0       -2.854653   -2.350605    2.863106
     37          1           0       -3.967916   -4.060955    2.640678
     38          6           0       -2.506974   -3.707699    0.982776
     39          1           0       -3.307378   -3.133979    0.235526
     40          1           0       -2.574719   -4.935419    0.661371
     41          6           0       -0.962420   -3.017606    0.746031
     42          1           0       -0.160391   -3.580254    1.456230
     43          1           0       -0.987617   -1.856666    1.052179
     44          6           0       -0.493956   -3.120224   -0.696507
     45          8           0       -0.143166   -2.084241   -1.389544
     46          7           0       -0.427627   -4.335879   -1.266878
     47          1           0       -0.094100   -4.444498   -2.222747
     48          1           0       -0.725135   -5.167553   -0.763221
     49         30           0        0.450898   -0.198397   -1.530936
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.558639   0.000000
     3  C    2.565910   1.504942   0.000000
     4  C    3.745310   2.649011   1.388256   0.000000
     5  N    3.164699   2.553624   1.404160   2.211487   0.000000
     6  C    4.386505   3.694581   2.260188   2.214396   1.362118
     7  N    4.692930   3.772641   2.287259   1.411703   2.217940
     8  C    8.270317   8.475775   7.324228   7.093914   6.484907
     9  C    9.154652   9.121727   7.819008   7.372141   6.987409
    10  C    8.559869   8.296832   6.899916   6.279862   6.160549
    11  C    7.326731   6.980816   5.572949   4.903660   4.942384
    12  N    9.472320   9.012722   7.548027   6.766028   6.864271
    13  C    8.969202   8.316327   6.826489   5.899821   6.288076
    14  N    7.641836   7.012379   5.535926   4.621820   5.062068
    15  H    1.099555   2.212411   2.839130   3.739430   3.466044
    16  H    1.095255   2.187138   3.496361   4.643994   4.181983
    17  H    1.101537   2.223041   2.889971   4.186506   2.978547
    18  H    2.187581   1.098481   2.117480   2.779977   3.423614
    19  H    2.188247   1.102237   2.140022   3.309600   2.886887
    20  H    4.235337   3.084051   2.223799   1.079641   3.269593
    21  H    3.106201   2.835409   2.155062   3.194925   1.015877
    22  H    5.220910   4.666719   3.294493   3.265360   2.160095
    23  H    7.576696   7.794723   6.667330   6.592925   5.700868
    24  H    7.815547   8.066389   6.974355   6.688315   6.315527
    25  H    8.998215   9.332200   8.253221   8.104499   7.384026
    26  H    9.936095   9.919069   8.627665   8.087982   7.897983
    27  H    9.755136   9.705786   8.388136   8.013646   7.425650
    28  H    6.389607   6.184965   4.858136   4.337575   4.253556
    29  H   10.464332  10.013232   8.544894   7.766283   7.825118
    30  H    9.661046   8.872579   7.381160   6.365577   6.919880
    31  O    7.896193   6.700191   5.344984   4.259624   5.257114
    32  H    8.447546   7.181084   5.912604   4.744429   6.002119
    33  H    8.112480   6.893635   5.555261   4.648847   5.308128
    34  C    6.993200   6.657002   6.369624   5.531466   7.375111
    35  H    7.912139   7.704204   7.332099   6.475604   8.211157
    36  H    5.877564   5.706059   5.482265   4.823197   6.458636
    37  H    7.413920   7.076848   7.004136   6.256344   8.132850
    38  C    7.235115   6.578555   6.072477   4.991696   7.054207
    39  H    6.678223   5.842708   5.441740   4.395913   6.549601
    40  H    8.456962   7.741846   7.241446   6.108708   8.224432
    41  C    7.126429   6.480475   5.628563   4.419946   6.323600
    42  H    7.924874   7.437456   6.564229   5.410230   7.138886
    43  H    6.059969   5.505904   4.613078   3.496635   5.252179
    44  C    7.773001   6.886788   5.856798   4.500601   6.433898
    45  O    7.401332   6.417926   5.216952   3.841427   5.608731
    46  N    9.011543   8.063312   7.084424   5.715284   7.695574
    47  H    9.604439   8.556723   7.512187   6.125713   8.042872
    48  H    9.469741   8.591604   7.723879   6.390260   8.426047
    49  Zn   6.628600   5.694629   4.261704   3.086618   4.199243
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.351488   0.000000
     8  C    5.698573   6.100360   0.000000
     9  C    5.960299   6.203249   1.545113   0.000000
    10  C    4.984097   5.035505   2.542457   1.505987   0.000000
    11  C    3.760261   3.690420   3.057455   2.640220   1.384682
    12  N    5.568922   5.451492   3.878610   2.565246   1.406022
    13  C    4.944462   4.597070   4.780963   3.704849   2.265201
    14  N    3.752500   3.341953   4.436575   3.769955   2.285627
    15  H    4.480357   4.646025   7.734955   8.674035   8.139330
    16  H    5.437527   5.699419   9.291463  10.218416   9.645273
    17  H    4.255211   4.867875   7.908572   8.856293   8.370138
    18  H    4.369691   4.119633   9.083156   9.677176   8.781622
    19  H    4.090984   4.317617   9.184785   9.790946   8.944082
    20  H    3.241157   2.187786   7.764524   7.976997   6.824950
    21  H    2.118370   3.192965   6.665322   7.290921   6.621085
    22  H    1.079211   2.172286   5.137845   5.308128   4.395762
    23  H    4.995062   5.602423   1.098124   2.198123   2.828106
    24  H    5.598529   5.835365   1.098224   2.198288   2.829583
    25  H    6.682419   7.150894   1.095134   2.176436   3.479594
    26  H    6.861744   6.962113   2.173867   1.100782   2.138252
    27  H    6.388903   6.773938   2.174967   1.100681   2.138166
    28  H    3.250174   3.286816   2.922141   3.066563   2.217823
    29  H    6.526575   6.439959   4.340598   2.852434   2.156110
    30  H    5.566702   5.100955   5.836153   4.680996   3.300972
    31  O    4.164082   3.361111   7.624275   7.012527   5.529765
    32  H    4.992447   4.052413   8.421176   7.765100   6.264033
    33  H    4.244532   3.707579   7.899222   7.273461   5.834143
    34  C    7.268083   6.200375   9.108224   9.397195   8.534792
    35  H    7.999358   6.966087   9.028231   9.294511   8.549687
    36  H    6.478152   5.556796   8.374554   8.828586   8.047988
    37  H    8.153469   7.086848  10.275672  10.597306   9.726702
    38  C    6.766157   5.539071   9.068968   9.132414   8.073409
    39  H    6.383165   5.145034   9.479101   9.562722   8.422756
    40  H    7.870554   6.593607  10.024658   9.965813   8.876285
    41  C    5.765274   4.550011   7.562508   7.502657   6.412256
    42  H    6.508631   5.386822   7.341956   7.245384   6.288271
    43  H    4.760022   3.641685   6.742407   6.849241   5.811211
    44  C    5.670082   4.371644   7.815307   7.487552   6.206764
    45  O    4.703458   3.429527   7.269008   6.867899   5.481250
    46  N    6.910207   5.600185   8.896101   8.428500   7.135362
    47  H    7.173551   5.885871   9.268751   8.659576   7.299614
    48  H    7.719245   6.404840   9.488622   9.075628   7.859233
    49  Zn   3.043074   2.031358   6.028485   5.660928   4.239981
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208478   0.000000
    13  C    2.215947   1.364461   0.000000
    14  N    1.411970   2.214047   1.349252   0.000000
    15  H    6.923901   9.115704   8.675563   7.334426   0.000000
    16  H    8.410782  10.560706  10.040779   8.709493   1.773207
    17  H    7.222969   9.339108   8.942938   7.654761   1.786354
    18  H    7.424696   9.434513   8.651535   7.345427   2.562702
    19  H    7.652141   9.597630   8.866538   7.612213   3.110605
    20  H    5.445428   7.214764   6.254037   5.019908   4.136866
    21  H    5.512269   7.404499   6.953445   5.780389   3.566511
    22  H    3.355248   4.972733   4.501134   3.466770   5.310479
    23  H    3.045037   4.162655   4.901660   4.403882   7.147407
    24  H    3.012309   4.187654   4.913445   4.387843   7.167169
    25  H    4.139119   4.716861   5.744416   5.501241   8.441107
    26  H    3.312023   2.873941   4.083172   4.312423   9.374098
    27  H    3.344079   2.838864   4.070861   4.330993   9.362396
    28  H    1.078182   3.265113   3.240907   2.187514   5.934217
    29  H    3.190960   1.014959   2.118589   3.188005  10.108590
    30  H    3.267379   2.165369   1.079851   2.171058   9.419218
    31  O    4.616094   5.048792   3.731999   3.329049   7.928621
    32  H    5.375301   5.689733   4.332855   4.036013   8.467689
    33  H    5.002974   5.324252   4.086713   3.792125   8.256624
    34  C    7.439192   8.987837   8.286342   7.274357   6.233224
    35  H    7.601487   9.008978   8.438442   7.534480   7.057131
    36  H    6.903298   8.664322   8.041302   6.912026   5.053500
    37  H    8.604908  10.164395   9.417624   8.399313   6.707661
    38  C    6.949886   8.311424   7.434929   6.503991   6.634844
    39  H    7.196580   8.641854   7.655948   6.655395   6.235055
    40  H    7.836223   8.968673   8.054585   7.273250   7.879681
    41  C    5.344594   6.618897   5.785996   4.894677   6.508371
    42  H    5.409313   6.505698   5.849415   5.106829   7.200165
    43  H    4.631246   6.219864   5.462313   4.377214   5.423798
    44  C    5.185525   6.108556   5.065528   4.360983   7.320795
    45  O    4.405409   5.313572   4.147540   3.398810   7.075783
    46  N    6.251944   6.838427   5.767082   5.312279   8.575901
    47  H    6.490134   6.817156   5.665920   5.389876   9.250380
    48  H    7.005953   7.615505   6.624033   6.169990   8.967237
    49  Zn   3.050814   4.204718   3.065303   2.027730   6.436987
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764214   0.000000
    18  H    2.500001   3.115996   0.000000
    19  H    2.515961   2.552952   1.764212   0.000000
    20  H    4.993780   4.879642   2.806599   3.774711   0.000000
    21  H    4.052679   2.583606   3.866432   2.953318   4.228246
    22  H    6.278635   4.915002   5.411919   4.978881   4.254700
    23  H    8.601738   7.117939   8.495095   8.425719   7.374336
    24  H    8.811757   7.568858   8.579995   8.871346   7.263115
    25  H    9.981911   8.574936   9.967522  10.036326   8.786879
    26  H   10.985852   9.702583  10.401133  10.647244   8.593670
    27  H   10.823657   9.363027  10.335534  10.287311   8.689869
    28  H    7.466650   6.280948   6.657947   6.917866   4.944069
    29  H   11.554757  10.301669  10.444377  10.578497   8.204587
    30  H   10.713526   9.683893   9.144716   9.364518   6.619472
    31  O    8.818352   8.099565   6.822728   6.974084   4.354571
    32  H    9.317535   8.747110   7.168902   7.452050   4.628107
    33  H    9.028276   8.220008   7.117368   7.030891   4.886493
    34  C    7.424559   7.866957   5.975876   7.631418   4.745363
    35  H    8.379052   8.717383   7.104533   8.720236   5.778966
    36  H    6.328655   6.723265   5.113123   6.735485   4.190197
    37  H    7.686686   8.373618   6.260466   7.992968   5.388734
    38  C    7.769092   8.078278   5.908309   7.455869   4.092005
    39  H    7.154922   7.570687   5.082921   6.620436   3.376713
    40  H    8.951990   9.319742   7.019461   8.568640   5.165380
    41  C    7.861940   7.790190   6.066997   7.380308   3.764183
    42  H    8.675681   8.536849   7.076930   8.386944   4.865408
    43  H    6.854922   6.665487   5.213916   6.449614   3.016914
    44  C    8.565416   8.368853   6.533752   7.642800   3.872865
    45  O    8.272252   7.877337   6.228031   7.076503   3.430054
    46  N    9.756461   9.648188   7.627768   8.770774   5.007359
    47  H   10.371361  10.197523   8.163145   9.177092   5.472752
    48  H   10.153457  10.171398   8.067706   9.344425   5.604054
    49  Zn   7.620108   6.852884   5.846763   6.250124   3.275679
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554514   0.000000
    23  H    5.773715   4.364977   0.000000
    24  H    6.584701   5.234782   1.788365   0.000000
    25  H    7.471433   6.096570   1.769219   1.768024   0.000000
    26  H    8.255739   6.284113   3.095756   2.534649   2.493906
    27  H    7.636650   5.593512   2.537339   3.096595   2.494610
    28  H    4.792082   3.003529   2.741263   2.656980   4.003995
    29  H    8.328926   5.871672   4.724050   4.765392   5.012710
    30  H    7.626339   5.170331   5.958461   5.976952   6.773218
    31  O    6.099806   4.276848   7.354508   7.572255   8.700643
    32  H    6.882652   5.201606   8.216254   8.309572   9.499898
    33  H    6.046933   4.220087   7.533810   7.965138   8.952454
    34  C    8.216080   8.099599   9.231086   8.173331   9.939130
    35  H    9.035249   8.733515   9.296516   8.038014   9.782830
    36  H    7.231326   7.325777   8.410487   7.437832   9.184665
    37  H    8.948128   9.047874  10.366778   9.334478  11.096229
    38  C    7.991444   7.577346   9.164260   8.243078   9.997470
    39  H    7.488183   7.282115   9.437881   8.723512  10.453099
    40  H    9.181763   8.647857  10.193435   9.203794  10.946083
    41  C    7.280943   6.418477   7.712367   6.793085   8.517561
    42  H    8.056513   7.045786   7.659278   6.509327   8.221573
    43  H    6.178571   5.444825   6.786661   5.974967   7.707412
    44  C    7.435402   6.225621   7.933597   7.212406   8.833281
    45  O    6.605020   5.175109   7.270964   6.814000   8.333704
    46  N    8.704664   7.429782   9.089589   8.309568   9.893667
    47  H    9.049552   7.616585   9.444689   8.781031  10.281581
    48  H    9.431322   8.283202   9.742938   8.823120  10.447363
    49  Zn   5.117963   3.301013   5.820756   5.790340   7.123286
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.764204   0.000000
    28  H    3.781621   3.843425   0.000000
    29  H    2.933213   2.866272   4.222788   0.000000
    30  H    4.969975   4.949428   4.254743   2.558929   0.000000
    31  O    7.594336   7.382768   5.018052   5.766083   3.437379
    32  H    8.263141   8.173042   5.789180   6.350823   3.876732
    33  H    7.936920   7.512469   5.421866   5.981940   3.764481
    34  C    9.507327  10.421457   6.945419   9.851473   8.670461
    35  H    9.260287  10.359747   7.159880   9.803659   8.846416
    36  H    9.030562   9.839383   6.263670   9.576876   8.551903
    37  H   10.716189  11.617399   8.091084  11.031080   9.756422
    38  C    9.280363  10.099467   6.628764   9.160172   7.662678
    39  H    9.836020  10.469362   6.843761   9.532864   7.840128
    40  H   10.024570  10.930944   7.632646   9.746358   8.149820
    41  C    7.639077   8.458982   5.134738   7.459307   6.069855
    42  H    7.213331   8.254907   5.263082   7.264525   6.173165
    43  H    7.110117   7.798481   4.238661   7.138242   5.917769
    44  C    7.659407   8.335740   5.238562   6.896145   5.110638
    45  O    7.181225   7.613120   4.549688   6.139955   4.170822
    46  N    8.495015   9.251838   6.433116   7.507279   5.598260
    47  H    8.739409   9.399516   6.804950   7.413605   5.311223
    48  H    9.061776   9.950240   7.129955   8.259712   6.486747
    49  Zn   6.227139   6.257892   3.216541   5.130108   3.346881
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977034   0.000000
    33  H    0.976358   1.614966   0.000000
    34  C    7.666721   7.605120   8.540773   0.000000
    35  H    8.315340   8.261243   9.226247   1.282659   0.000000
    36  H    7.535013   7.625117   8.344725   1.255817   2.056461
    37  H    8.515525   8.380132   9.371623   1.211319   1.973787
    38  C    6.429576   6.246251   7.330634   1.567697   2.380316
    39  H    6.063813   5.852623   6.894638   2.340408   3.442172
    40  H    6.988507   6.646674   7.915135   2.319274   2.747004
    41  C    5.320225   5.273307   6.251431   2.650341   3.022226
    42  H    6.066844   6.040580   7.010786   2.910604   2.736424
    43  H    5.109305   5.269499   5.963773   2.921962   3.430249
    44  C    4.165646   3.959957   5.133743   4.009331   4.422148
    45  O    2.910186   2.843592   3.872839   4.974555   5.490354
    46  N    4.759271   4.303429   5.718775   4.559931   4.840101
    47  H    4.421438   3.819267   5.336967   5.552648   5.855248
    48  H    5.770042   5.298298   6.728203   4.228526   4.368199
    49  Zn   2.067711   2.684356   2.780944   6.209660   6.766260
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.052834   0.000000
    38  C    2.344830   2.237807   0.000000
    39  H    2.778996   2.660893   1.236197   0.000000
    40  H    3.406944   2.573586   1.270900   1.990809   0.000000
    41  C    2.916752   3.702873   1.708193   2.402704   2.506928
    42  H    3.278777   4.016371   2.397260   3.404821   2.880496
    43  H    2.647500   4.032915   2.395744   2.771235   3.485735
    44  C    4.340052   4.908175   2.686514   2.963818   3.077067
    45  O    5.050559   5.897356   3.721708   3.708779   4.271759
    46  N    5.185416   5.279983   3.127177   3.463343   2.947473
    47  H    6.153937   6.229483   4.079241   4.252731   3.835702
    48  H    5.061650   4.829774   2.890438   3.435244   2.346127
    49  Zn   5.904767   7.200530   5.232873   5.085536   6.033237
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.210044   0.000000
    43  H    1.200892   1.954050   0.000000
    44  C    1.520167   2.226471   2.213184   0.000000
    45  O    2.470431   3.215087   2.593627   1.294842   0.000000
    46  N    2.464883   2.838609   3.440655   1.344447   2.272848
    47  H    3.406412   3.779707   4.268534   2.059853   2.503487
    48  H    2.637503   2.786471   3.785042   2.061420   3.199653
    49  Zn   3.889729   4.553438   3.389936   3.182153   1.982249
                   46         47         48         49
    46  N    0.000000
    47  H    1.018197   0.000000
    48  H    1.016791   1.746777   0.000000
    49  Zn   4.237958   4.336473   5.163812   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.482130   -4.455895    1.015708
      2          6           0        3.548023   -3.559334   -0.257552
      3          6           0        2.278276   -2.798747   -0.529765
      4          6           0        2.002798   -1.443088   -0.646193
      5          7           0        1.039131   -3.432339   -0.716172
      6          6           0        0.074577   -2.494467   -0.929238
      7          7           0        0.625328   -1.260747   -0.895655
      8          6           0       -4.166578   -1.884460    2.827653
      9          6           0       -4.868820   -0.823467    1.950997
     10          6           0       -3.952972   -0.215402    0.921688
     11          6           0       -2.603607   -0.391156    0.665432
     12          7           0       -4.374285    0.731771   -0.028185
     13          6           0       -3.318092    1.100410   -0.809410
     14          7           0       -2.214245    0.433886   -0.412233
     15          1           0        3.254750   -3.864050    1.914061
     16          1           0        4.448654   -4.946189    1.173905
     17          1           0        2.729781   -5.255245    0.924090
     18          1           0        4.361654   -2.828839   -0.152469
     19          1           0        3.795667   -4.182156   -1.132590
     20          1           0        2.691999   -0.614429   -0.583326
     21          1           0        0.886686   -4.436390   -0.690684
     22          1           0       -0.965326   -2.725701   -1.101948
     23          1           0       -3.794017   -2.721589    2.222434
     24          1           0       -3.329927   -1.449466    3.390582
     25          1           0       -4.874742   -2.293296    3.556127
     26          1           0       -5.270606   -0.026310    2.595069
     27          1           0       -5.731881   -1.280733    1.443520
     28          1           0       -1.905479   -1.025009    1.188237
     29          1           0       -5.320653    1.087379   -0.118035
     30          1           0       -3.377205    1.818926   -1.613350
     31          8           0       -0.428544    0.980226   -3.168200
     32          1           0        0.013136    1.788871   -3.493173
     33          1           0       -0.738756    0.420385   -3.905507
     34          6           0        3.955308    2.234600    2.995159
     35          1           0        3.412729    2.889586    3.955272
     36          1           0        3.682385    1.018175    3.146485
     37          1           0        5.140211    2.462757    3.101188
     38          6           0        3.524324    2.756957    1.581275
     39          1           0        4.116995    2.182609    0.660922
     40          1           0        3.849437    3.980735    1.472388
     41          6           0        1.849850    2.470277    1.402737
     42          1           0        1.250453    3.041564    2.285097
     43          1           0        1.629221    1.293667    1.497886
     44          6           0        1.317227    2.948319    0.061582
     45          8           0        0.690052    2.165369   -0.757108
     46          7           0        1.491913    4.237396   -0.277984
     47          1           0        1.125878    4.597973   -1.157033
     48          1           0        2.007127    4.872799    0.325904
     49         30           0       -0.329659    0.513072   -1.156381
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1993948      0.1582072      0.1200583
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1907.5888732964 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12329 LenP2D=   47223.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000036    0.000551    0.000141 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.01238605     A.U. after   10 cycles
            NFock= 10  Conv=0.66D-08     -V/T= 1.9607
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12329 LenP2D=   47223.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001178413   -0.000410676    0.001038416
      3        6           0.000469580   -0.000282075    0.000472025
      4        6          -0.000468595    0.001691232   -0.000083998
      5        7          -0.000040937   -0.000425399    0.000289894
      6        6           0.001087356   -0.000488503   -0.000832208
      7        7          -0.001351129    0.000908879    0.000966063
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000244098    0.000351729   -0.000100084
     10        6           0.000267807   -0.000656422   -0.000419841
     11        6          -0.000457896   -0.000916691   -0.000152315
     12        7          -0.000140564    0.000101974    0.000252208
     13        6           0.000149182    0.000027779    0.000985563
     14        7          -0.000213701    0.001180373   -0.000493717
     15        1          -0.000451681    0.001419673   -0.001832072
     16        1          -0.000033464   -0.000290857   -0.000608766
     17        1          -0.000570453   -0.002245185   -0.000247404
     18        1           0.000476192    0.002137766    0.000086424
     19        1           0.000360670   -0.001334290    0.001552428
     20        1           0.000520341    0.001193687    0.000271461
     21        1          -0.000109179   -0.001224511   -0.000176313
     22        1          -0.000269534   -0.000405232    0.000054988
     23        1           0.000193551   -0.000650502    0.000362011
     24        1           0.000269902    0.000693663   -0.000433633
     25        1          -0.000156502   -0.000208763   -0.000441501
     26        1          -0.000323188    0.000615231   -0.000406847
     27        1          -0.000275213   -0.000527260    0.000453826
     28        1           0.000265627   -0.000171644   -0.000629299
     29        1           0.000026591    0.000072213    0.000080347
     30        1          -0.000040936    0.000657726    0.000920004
     31        8          -0.000414601   -0.000013655   -0.000035307
     32        1           0.000089814   -0.000108342    0.000019831
     33        1           0.000101667    0.000045125   -0.000069530
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.041061984    0.039896904   -0.045292944
     36        1          -0.004773695   -0.066262473   -0.017622112
     37        1           0.047051143    0.030001986   -0.000216909
     38        6           0.001709237   -0.010365317   -0.031538970
     39        1           0.039507612   -0.027060637    0.037913734
     40        1           0.009577311    0.066681789    0.015683051
     41        6          -0.006434456    0.000512390    0.032654298
     42        1          -0.037314729    0.024570954   -0.029040470
     43        1          -0.001085029   -0.051951534   -0.010648055
     44        6           0.002533940    0.002049397    0.002708710
     45        8          -0.000940699   -0.000500388    0.000979490
     46        7          -0.001037501   -0.001890777   -0.000353008
     47        1          -0.001244933    0.000205567    0.002697326
     48        1           0.000922750    0.001936408   -0.001460535
     49       30           0.000079552   -0.000416215    0.000396414
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.066681789 RMS     0.014198473

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.072909546 RMS     0.011026134
 Search for a local minimum.
 Step number  75 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   75   64
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01044891 RMS(Int)=  0.00001735
 Iteration  2 RMS(Cart)=  0.00004904 RMS(Int)=  0.00000223
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000223
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607  -0.00163   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00065   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00110   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00027   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00012   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00004   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872   0.00741   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00738   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.04343   0.00000   0.00000   0.00000   4.72042
    R1        2.94540  -0.00417   0.00000  -0.00285  -0.00286   2.94255
    R2        2.07786  -0.00230   0.00000  -0.00157  -0.00157   2.07628
    R3        2.06973  -0.00020   0.00000  -0.00014  -0.00014   2.06959
    R4        2.08160  -0.00223   0.00000  -0.00153  -0.00153   2.08007
    R5        2.84393  -0.00094   0.00000  -0.00066  -0.00066   2.84327
    R6        2.07583  -0.00203   0.00000  -0.00139  -0.00139   2.07444
    R7        2.08293  -0.00200   0.00000  -0.00137  -0.00137   2.08155
    R8        2.62342  -0.00276   0.00000  -0.00188  -0.00188   2.62155
    R9        2.65348  -0.00048   0.00000  -0.00034  -0.00034   2.65313
   R10        2.66773  -0.00103   0.00000  -0.00071  -0.00071   2.66702
   R11        2.04023  -0.00131   0.00000  -0.00090  -0.00090   2.03933
   R12        2.57403  -0.00005   0.00000  -0.00007  -0.00007   2.57396
   R13        1.91973  -0.00123   0.00000  -0.00084  -0.00084   1.91889
   R14        2.55394  -0.00157   0.00000  -0.00108  -0.00108   2.55286
   R15        2.03941  -0.00043   0.00000  -0.00029  -0.00029   2.03912
   R16        3.83871  -0.00038   0.00000  -0.00027  -0.00027   3.83844
   R17        2.91984  -0.00083   0.00000  -0.00056  -0.00056   2.91928
   R18        2.07515  -0.00073   0.00000  -0.00050  -0.00050   2.07465
   R19        2.07534  -0.00081   0.00000  -0.00056  -0.00056   2.07478
   R20        2.06950  -0.00048   0.00000  -0.00033  -0.00033   2.06917
   R21        2.84590  -0.00024   0.00000  -0.00014  -0.00014   2.84577
   R22        2.08018  -0.00079   0.00000  -0.00054  -0.00054   2.07964
   R23        2.07999  -0.00071   0.00000  -0.00049  -0.00049   2.07950
   R24        2.61667   0.00055   0.00000   0.00041   0.00041   2.61708
   R25        2.65700  -0.00135   0.00000  -0.00093  -0.00093   2.65606
   R26        2.66824  -0.00080   0.00000  -0.00052  -0.00052   2.66772
   R27        2.03747  -0.00064   0.00000  -0.00044  -0.00044   2.03703
   R28        2.57846  -0.00082   0.00000  -0.00057  -0.00057   2.57789
   R29        1.91799   0.00000   0.00000   0.00000   0.00000   1.91799
   R30        2.54972  -0.00049   0.00000  -0.00034  -0.00034   2.54938
   R31        2.04062  -0.00112   0.00000  -0.00077  -0.00077   2.03985
   R32        3.83185   0.00013   0.00000   0.00012   0.00012   3.83197
   R33        1.84633   0.00005   0.00000   0.00004   0.00004   1.84636
   R34        1.84505   0.00009   0.00000   0.00006   0.00006   1.84511
   R35        3.90741   0.00009   0.00000   0.00006   0.00006   3.90747
   R36        2.42387  -0.07291   0.00000  -0.05000  -0.05000   2.37388
   R37        2.37315  -0.06860   0.00000  -0.04704  -0.04704   2.32610
   R38        2.28906  -0.05497   0.00000  -0.03770  -0.03770   2.25137
   R39        2.96252  -0.01795   0.00000  -0.01230  -0.01230   2.95022
   R40        2.33607  -0.06106   0.00000  -0.04187  -0.04187   2.29420
   R41        2.40165  -0.06889   0.00000  -0.04725  -0.04725   2.35441
   R42        3.22802  -0.05031   0.00000  -0.03444  -0.03444   3.19358
   R43        2.28665  -0.05320   0.00000  -0.03648  -0.03648   2.25017
   R44        2.26936  -0.05291   0.00000  -0.03629  -0.03629   2.23307
   R45        2.87270  -0.00446   0.00000  -0.00305  -0.00305   2.86965
   R46        2.44690  -0.00160   0.00000  -0.00104  -0.00104   2.44585
   R47        2.54064  -0.00067   0.00000  -0.00046  -0.00046   2.54018
   R48        3.74591  -0.00042   0.00000  -0.00023  -0.00023   3.74568
   R49        1.92411  -0.00296   0.00000  -0.00203  -0.00203   1.92208
   R50        1.92146  -0.00258   0.00000  -0.00177  -0.00177   1.91969
    A1        1.94609  -0.00020   0.00000  -0.00013  -0.00013   1.94596
    A2        1.91578  -0.00066   0.00000  -0.00045  -0.00045   1.91533
    A3        1.95881  -0.00037   0.00000  -0.00025  -0.00025   1.95856
    A4        1.88119   0.00059   0.00000   0.00041   0.00041   1.88160
    A5        1.89369   0.00004   0.00000   0.00003   0.00003   1.89372
    A6        1.86491   0.00068   0.00000   0.00047   0.00046   1.86537
    A7        1.98538  -0.00182   0.00000  -0.00130  -0.00130   1.98408
    A8        1.91313   0.00018   0.00000   0.00014   0.00014   1.91327
    A9        1.91027   0.00026   0.00000   0.00019   0.00019   1.91046
   A10        1.88194   0.00109   0.00000   0.00077   0.00077   1.88270
   A11        1.90873   0.00082   0.00000   0.00058   0.00058   1.90931
   A12        1.86011  -0.00045   0.00000  -0.00031  -0.00031   1.85979
   A13        2.31328  -0.00058   0.00000  -0.00036  -0.00036   2.31291
   A14        2.14187   0.00095   0.00000   0.00060   0.00060   2.14247
   A15        1.82801  -0.00037   0.00000  -0.00024  -0.00024   1.82777
   A16        1.91195   0.00054   0.00000   0.00035   0.00035   1.91230
   A17        2.23693  -0.00041   0.00000  -0.00027  -0.00027   2.23666
   A18        2.13416  -0.00013   0.00000  -0.00008  -0.00008   2.13408
   A19        1.91239   0.00034   0.00000   0.00023   0.00023   1.91262
   A20        2.18348  -0.00036   0.00000  -0.00025  -0.00025   2.18324
   A21        2.18730   0.00002   0.00000   0.00001   0.00002   2.18731
   A22        1.91355  -0.00099   0.00000  -0.00067  -0.00067   1.91288
   A23        2.16499   0.00073   0.00000   0.00050   0.00050   2.16549
   A24        2.20463   0.00026   0.00000   0.00017   0.00017   2.20480
   A25        1.85888   0.00047   0.00000   0.00032   0.00032   1.85920
   A26        2.20706   0.00019   0.00000   0.00021   0.00021   2.20727
   A27        2.21725  -0.00066   0.00000  -0.00054  -0.00054   2.21671
   A28        1.94439   0.00017   0.00000   0.00011   0.00011   1.94451
   A29        1.94452   0.00024   0.00000   0.00016   0.00016   1.94468
   A30        1.91757  -0.00029   0.00000  -0.00020  -0.00020   1.91738
   A31        1.90285  -0.00029   0.00000  -0.00020  -0.00020   1.90266
   A32        1.87697   0.00008   0.00000   0.00005   0.00005   1.87702
   A33        1.87500   0.00009   0.00000   0.00006   0.00006   1.87506
   A34        1.96996   0.00054   0.00000   0.00042   0.00043   1.97039
   A35        1.90836  -0.00005   0.00000  -0.00003  -0.00003   1.90833
   A36        1.90995  -0.00022   0.00000  -0.00018  -0.00019   1.90977
   A37        1.90655  -0.00020   0.00000  -0.00015  -0.00015   1.90640
   A38        1.90654  -0.00006   0.00000  -0.00006  -0.00006   1.90648
   A39        1.85919  -0.00004   0.00000  -0.00002  -0.00002   1.85917
   A40        2.30213   0.00099   0.00000   0.00073   0.00073   2.30286
   A41        2.15497  -0.00105   0.00000  -0.00077  -0.00077   2.15420
   A42        1.82605   0.00007   0.00000   0.00004   0.00004   1.82609
   A43        1.91326   0.00002   0.00000   0.00001   0.00001   1.91327
   A44        2.23429   0.00025   0.00000   0.00017   0.00017   2.23446
   A45        2.13536  -0.00026   0.00000  -0.00018  -0.00018   2.13519
   A46        1.91437  -0.00030   0.00000  -0.00019  -0.00019   1.91418
   A47        2.18368   0.00004   0.00000   0.00002   0.00002   2.18371
   A48        2.18513   0.00025   0.00000   0.00017   0.00017   2.18530
   A49        1.90845   0.00083   0.00000   0.00058   0.00058   1.90903
   A50        2.16960  -0.00050   0.00000  -0.00035  -0.00035   2.16925
   A51        2.20513  -0.00033   0.00000  -0.00023  -0.00023   2.20490
   A52        1.86264  -0.00062   0.00000  -0.00044  -0.00044   1.86221
   A53        2.16422   0.00045   0.00000   0.00037   0.00037   2.16459
   A54        2.25627   0.00017   0.00000   0.00007   0.00007   2.25634
   A55        1.94661   0.00003   0.00000   0.00002   0.00002   1.94663
   A56        2.08173  -0.00007   0.00000  -0.00004  -0.00004   2.08168
   A57        2.24004   0.00005   0.00000   0.00004   0.00004   2.24008
   A58        1.88862  -0.00063   0.00000  -0.00043  -0.00043   1.88819
   A59        1.82563  -0.00037   0.00000  -0.00025  -0.00025   1.82538
   A60        1.96996  -0.00513   0.00000  -0.00352  -0.00352   1.96645
   A61        1.96545  -0.00928   0.00000  -0.00636  -0.00637   1.95907
   A62        1.95161   0.00270   0.00000   0.00185   0.00185   1.95346
   A63        1.85991   0.01222   0.00000   0.00838   0.00838   1.86829
   A64        1.96584  -0.00529   0.00000  -0.00365  -0.00365   1.96219
   A65        1.90476  -0.00024   0.00000  -0.00021  -0.00020   1.90456
   A66        1.88371   0.01310   0.00000   0.00911   0.00912   1.89283
   A67        1.83480   0.00352   0.00000   0.00244   0.00243   1.83723
   A68        1.89039  -0.00262   0.00000  -0.00184  -0.00184   1.88855
   A69        1.98604  -0.00934   0.00000  -0.00644  -0.00645   1.97959
   A70        1.90723  -0.00324   0.00000  -0.00219  -0.00219   1.90504
   A71        1.91372  -0.00366   0.00000  -0.00246  -0.00246   1.91127
   A72        1.96372   0.00416   0.00000   0.00270   0.00270   1.96642
   A73        1.88998   0.00057   0.00000   0.00037   0.00037   1.89035
   A74        1.89790   0.00091   0.00000   0.00067   0.00067   1.89857
   A75        1.88982   0.00122   0.00000   0.00089   0.00090   1.89072
   A76        2.13812   0.00066   0.00000   0.00072   0.00072   2.13883
   A77        2.07011  -0.00163   0.00000  -0.00124  -0.00124   2.06886
   A78        2.07488   0.00097   0.00000   0.00053   0.00053   2.07541
   A79        2.10702   0.00000   0.00000   0.00000   0.00000   2.10702
   A80        2.11181   0.00027   0.00000   0.00018   0.00018   2.11200
   A81        2.06418  -0.00027   0.00000  -0.00019  -0.00019   2.06399
   A82        1.93449  -0.00030   0.00000  -0.00033  -0.00034   1.93416
   A83        1.92266   0.00010   0.00000   0.00013   0.00013   1.92279
   A84        2.04899  -0.00003   0.00000   0.00003   0.00003   2.04901
   A85        1.89805   0.00014   0.00000   0.00010   0.00010   1.89814
   A86        2.02277   0.00047   0.00000   0.00044   0.00045   2.02321
   A87        1.60306  -0.00036   0.00000  -0.00034  -0.00034   1.60272
   A88        2.78456   0.00070   0.00000   0.00077   0.00078   2.78533
   A89        3.56026  -0.00047   0.00000  -0.00060  -0.00060   3.55966
    D1       -1.01906   0.00006   0.00000   0.00004   0.00004  -1.01902
    D2        1.08916   0.00037   0.00000   0.00025   0.00025   1.08941
    D3        3.12342   0.00008   0.00000   0.00006   0.00006   3.12348
    D4       -3.10241  -0.00012   0.00000  -0.00009  -0.00009  -3.10250
    D5       -0.99420   0.00018   0.00000   0.00012   0.00012  -0.99408
    D6        1.04006  -0.00010   0.00000  -0.00007  -0.00007   1.03999
    D7        1.10971  -0.00030   0.00000  -0.00021  -0.00021   1.10951
    D8       -3.06526   0.00001   0.00000   0.00000   0.00000  -3.06526
    D9       -1.03100  -0.00028   0.00000  -0.00019  -0.00019  -1.03119
   D10        2.11559   0.00004   0.00000   0.00003   0.00003   2.11562
   D11       -1.01523   0.00011   0.00000   0.00009   0.00009  -1.01514
   D12       -0.01002   0.00021   0.00000   0.00015   0.00015  -0.00987
   D13       -3.14084   0.00028   0.00000   0.00020   0.00020  -3.14064
   D14       -2.02604  -0.00028   0.00000  -0.00020  -0.00020  -2.02623
   D15        1.12633  -0.00021   0.00000  -0.00014  -0.00014   1.12618
   D16       -3.13061   0.00009   0.00000   0.00008   0.00008  -3.13053
   D17        0.02901  -0.00007   0.00000  -0.00004  -0.00004   0.02897
   D18        0.00161   0.00004   0.00000   0.00004   0.00004   0.00165
   D19       -3.12195  -0.00012   0.00000  -0.00009  -0.00009  -3.12204
   D20        3.13052   0.00000   0.00000  -0.00002  -0.00002   3.13050
   D21       -0.00582  -0.00004   0.00000  -0.00003  -0.00003  -0.00585
   D22       -0.00287   0.00005   0.00000   0.00003   0.00003  -0.00284
   D23       -3.13921   0.00002   0.00000   0.00001   0.00001  -3.13920
   D24        0.00019  -0.00011   0.00000  -0.00009  -0.00009   0.00010
   D25       -3.13877  -0.00007   0.00000  -0.00007  -0.00007  -3.13884
   D26        3.12502   0.00003   0.00000   0.00002   0.00003   3.12505
   D27       -0.01394   0.00007   0.00000   0.00004   0.00004  -0.01390
   D28        0.00313  -0.00013   0.00000  -0.00008  -0.00008   0.00305
   D29        3.13939   0.00001   0.00000   0.00001   0.00001   3.13940
   D30        3.13946  -0.00010   0.00000  -0.00007  -0.00007   3.13938
   D31       -0.00747   0.00004   0.00000   0.00003   0.00003  -0.00745
   D32       -0.00202   0.00015   0.00000   0.00010   0.00010  -0.00192
   D33        3.13692   0.00011   0.00000   0.00009   0.00009   3.13701
   D34       -3.13813   0.00001   0.00000   0.00000   0.00000  -3.13813
   D35        0.00081  -0.00003   0.00000  -0.00001  -0.00001   0.00080
   D36       -2.55393  -0.00015   0.00000  -0.00013  -0.00013  -2.55406
   D37        1.62777  -0.00020   0.00000  -0.00012  -0.00012   1.62764
   D38       -0.17408   0.00020   0.00000   0.00021   0.00021  -0.17387
   D39        0.59082  -0.00010   0.00000  -0.00011  -0.00011   0.59071
   D40       -1.51067  -0.00015   0.00000  -0.00010  -0.00010  -1.51077
   D41        2.97067   0.00025   0.00000   0.00023   0.00023   2.97089
   D42       -1.06309   0.00002   0.00000   0.00002   0.00002  -1.06306
   D43        3.09419  -0.00005   0.00000  -0.00004  -0.00004   3.09415
   D44        1.06394   0.00015   0.00000   0.00010   0.00011   1.06405
   D45        1.06611  -0.00006   0.00000  -0.00003  -0.00003   1.06607
   D46       -1.05980  -0.00014   0.00000  -0.00010  -0.00010  -1.05990
   D47       -3.09005   0.00007   0.00000   0.00005   0.00005  -3.09000
   D48       -3.14127   0.00001   0.00000   0.00001   0.00001  -3.14125
   D49        1.01601  -0.00007   0.00000  -0.00005  -0.00005   1.01596
   D50       -1.01424   0.00014   0.00000   0.00010   0.00009  -1.01415
   D51       -0.05785  -0.00001   0.00000  -0.00003  -0.00003  -0.05788
   D52        3.09424  -0.00013   0.00000  -0.00013  -0.00013   3.09412
   D53        2.06908   0.00015   0.00000   0.00011   0.00011   2.06918
   D54       -1.06202   0.00003   0.00000   0.00001   0.00001  -1.06201
   D55       -2.18680  -0.00004   0.00000  -0.00004  -0.00004  -2.18684
   D56        0.96529  -0.00016   0.00000  -0.00013  -0.00013   0.96516
   D57       -3.12914  -0.00032   0.00000  -0.00026  -0.00027  -3.12941
   D58       -0.01258  -0.00002   0.00000  -0.00002  -0.00002  -0.01260
   D59        0.00340  -0.00022   0.00000  -0.00019  -0.00019   0.00321
   D60        3.11996   0.00007   0.00000   0.00006   0.00006   3.12002
   D61        3.13172   0.00023   0.00000   0.00020   0.00020   3.13192
   D62       -0.00916   0.00011   0.00000   0.00009   0.00009  -0.00907
   D63       -0.00180   0.00013   0.00000   0.00012   0.00012  -0.00168
   D64        3.14051   0.00001   0.00000   0.00001   0.00001   3.14052
   D65       -0.00381   0.00024   0.00000   0.00019   0.00019  -0.00362
   D66       -3.13619   0.00013   0.00000   0.00015   0.00015  -3.13604
   D67       -3.12206  -0.00004   0.00000  -0.00004  -0.00004  -3.12211
   D68        0.02875  -0.00016   0.00000  -0.00009  -0.00009   0.02866
   D69       -0.00053   0.00002   0.00000   0.00000   0.00000  -0.00054
   D70       -3.13838  -0.00011   0.00000  -0.00010  -0.00010  -3.13848
   D71        3.14034   0.00014   0.00000   0.00011   0.00011   3.14045
   D72        0.00249   0.00001   0.00000   0.00001   0.00001   0.00250
   D73        0.00261  -0.00015   0.00000  -0.00011  -0.00011   0.00250
   D74        3.13434  -0.00003   0.00000  -0.00006  -0.00006   3.13427
   D75        3.14036  -0.00002   0.00000  -0.00001  -0.00001   3.14035
   D76       -0.01110   0.00010   0.00000   0.00004   0.00004  -0.01106
   D77        0.50659   0.00003   0.00000  -0.00001  -0.00002   0.50658
   D78        2.62265   0.00006   0.00000   0.00000   0.00000   2.62265
   D79       -1.88565  -0.00008   0.00000  -0.00016  -0.00016  -1.88581
   D80       -2.62360  -0.00010   0.00000  -0.00007  -0.00007  -2.62367
   D81       -0.50754  -0.00008   0.00000  -0.00005  -0.00005  -0.50759
   D82        1.26734  -0.00022   0.00000  -0.00021  -0.00021   1.26713
   D83       -2.05940  -0.00008   0.00000  -0.00010  -0.00010  -2.05950
   D84        2.10049   0.00014   0.00000   0.00017   0.00017   2.10066
   D85        0.03767  -0.00025   0.00000  -0.00019  -0.00020   0.03748
   D86        0.88153   0.00003   0.00000  -0.00003  -0.00003   0.88150
   D87       -1.24177   0.00025   0.00000   0.00024   0.00024  -1.24152
   D88        2.97860  -0.00015   0.00000  -0.00012  -0.00012   2.97848
   D89        3.06261   0.00190   0.00000   0.00129   0.00129   3.06390
   D90        1.03184   0.00084   0.00000   0.00058   0.00059   1.03242
   D91       -1.13462   0.00410   0.00000   0.00282   0.00281  -1.13180
   D92       -1.08620  -0.00070   0.00000  -0.00049  -0.00049  -1.08669
   D93       -3.11697  -0.00176   0.00000  -0.00120  -0.00120  -3.11817
   D94        0.99976   0.00151   0.00000   0.00104   0.00103   1.00079
   D95        1.06837  -0.00229   0.00000  -0.00159  -0.00158   1.06679
   D96       -0.96240  -0.00336   0.00000  -0.00229  -0.00229  -0.96469
   D97       -3.12886  -0.00009   0.00000  -0.00006  -0.00006  -3.12892
   D98        1.02554  -0.00049   0.00000  -0.00033  -0.00033   1.02521
   D99       -1.04346   0.00291   0.00000   0.00198   0.00197  -1.04149
   D100       3.13551   0.00116   0.00000   0.00077   0.00076   3.13627
   D101      -3.12454  -0.00063   0.00000  -0.00041  -0.00041  -3.12495
   D102       1.08964   0.00277   0.00000   0.00190   0.00190   1.09154
   D103      -1.01458   0.00102   0.00000   0.00069   0.00069  -1.01389
   D104      -1.09112  -0.00349   0.00000  -0.00239  -0.00238  -1.09350
   D105       3.12306  -0.00008   0.00000  -0.00008  -0.00007   3.12299
   D106       1.01884  -0.00184   0.00000  -0.00129  -0.00128   1.01756
   D107       2.16569  -0.00034   0.00000  -0.00021  -0.00021   2.16548
   D108      -0.98967   0.00029   0.00000   0.00023   0.00023  -0.98944
   D109      -2.00219  -0.00110   0.00000  -0.00077  -0.00076  -2.00296
   D110       1.12563  -0.00046   0.00000  -0.00032  -0.00032   1.12531
   D111       0.04778   0.00076   0.00000   0.00054   0.00054   0.04831
   D112      -3.10759   0.00140   0.00000   0.00098   0.00098  -3.10661
   D113      -0.74020   0.00011   0.00000   0.00012   0.00012  -0.74009
   D114       1.44321   0.00032   0.00000   0.00034   0.00034   1.44355
   D115      -2.80592   0.00031   0.00000   0.00026   0.00026  -2.80566
   D116       2.54417  -0.00030   0.00000  -0.00022  -0.00022   2.54395
   D117      -1.55561  -0.00009   0.00000   0.00000   0.00000  -1.55560
   D118       0.47845  -0.00010   0.00000  -0.00008  -0.00008   0.47838
   D119      -3.11221  -0.00053   0.00000  -0.00037  -0.00037  -3.11258
   D120       0.05006  -0.00040   0.00000  -0.00028  -0.00028   0.04979
   D121       0.01612   0.00008   0.00000   0.00006   0.00006   0.01618
   D122      -3.10479   0.00021   0.00000   0.00015   0.00015  -3.10464
         Item               Value     Threshold  Converged?
 Maximum Force            0.072910     0.000450     NO 
 RMS     Force            0.010867     0.000300     NO 
 Maximum Displacement     0.054300     0.001800     NO 
 RMS     Displacement     0.010468     0.001200     NO 
 Predicted change in Energy=-5.982244D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.080479    2.653742    0.414545
      3          6           0       -2.717283    2.263258   -0.088462
      4          6           0       -2.176053    1.048416   -0.483084
      5          7           0       -1.669331    3.185746   -0.236672
      6          6           0       -0.558116    2.544740   -0.694472
      7          7           0       -0.828375    1.231527   -0.860023
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.918489    1.581463    1.450283
     10          6           0        4.041735    0.966151    0.391759
     11          6           0        2.665510    0.869472    0.270937
     12          7           0        4.544621    0.318554   -0.749834
     13          6           0        3.509695   -0.142064   -1.509893
     14          7           0        2.341318    0.175266   -0.914753
     15          1           0       -3.614691    2.638172    2.575199
     16          1           0       -5.086187    3.528845    2.146248
     17          1           0       -3.511204    4.260594    1.838046
     18          1           0       -4.703706    1.750287    0.434542
     19          1           0       -4.551297    3.344070   -0.303162
     20          1           0       -2.662563    0.086395   -0.532296
     21          1           0       -1.731179    4.177789   -0.028996
     22          1           0        0.383201    3.033577   -0.892770
     23          1           0        3.505151    3.107900    2.159185
     24          1           0        3.455491    1.582694    3.090553
     25          1           0        4.795828    2.715358    3.303331
     26          1           0        5.549709    0.798986    1.897924
     27          1           0        5.602217    2.303951    0.979689
     28          1           0        1.912210    1.226967    0.954099
     29          1           0        5.528629    0.210044   -0.973654
     30          1           0        3.629185   -0.678524   -2.438942
     31          8           0        0.414609   -0.283552   -3.590779
     32          1           0        0.120720   -1.103632   -4.033196
     33          1           0        0.514562    0.450640   -4.226633
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.120625   -4.207183    3.256218
     36          1           0       -2.860458   -2.375704    2.860367
     37          1           0       -3.950173   -4.051675    2.639947
     38          6           0       -2.498520   -3.703374    0.991175
     39          1           0       -3.283673   -3.139277    0.256858
     40          1           0       -2.559135   -4.906685    0.673947
     41          6           0       -0.970320   -3.022137    0.753449
     42          1           0       -0.182373   -3.576474    1.453237
     43          1           0       -0.996088   -1.880007    1.055550
     44          6           0       -0.501610   -3.124580   -0.687324
     45          8           0       -0.150346   -2.089565   -1.380536
     46          7           0       -0.436127   -4.340624   -1.256388
     47          1           0       -0.102937   -4.450313   -2.211107
     48          1           0       -0.734048   -5.170917   -0.752583
     49         30           0        0.445113   -0.204501   -1.524772
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.557128   0.000000
     3  C    2.563259   1.504592   0.000000
     4  C    3.741680   2.647575   1.387263   0.000000
     5  N    3.162426   2.553575   1.403978   2.210354   0.000000
     6  C    4.384071   3.694434   2.260196   2.213909   1.362083
     7  N    4.689341   3.771393   2.286428   1.411329   2.216923
     8  C    8.270317   8.477540   7.326078   7.096049   6.486214
     9  C    9.152665   9.121621   7.819053   7.372555   6.987053
    10  C    8.556563   8.295713   6.899089   6.279570   6.159367
    11  C    7.323066   6.979443   5.571918   4.903193   4.941016
    12  N    9.468462   9.011173   7.546823   6.765449   6.862749
    13  C    8.964928   8.314490   6.825050   5.899094   6.286313
    14  N    7.637721   7.010660   5.534610   4.621186   5.060443
    15  H    1.098721   2.210346   2.835664   3.734983   3.462785
    16  H    1.095181   2.185417   3.493900   4.640559   4.179823
    17  H    1.100726   2.220901   2.886364   4.181909   2.975273
    18  H    2.185807   1.097745   2.117202   2.779153   3.423229
    19  H    2.186521   1.101510   2.139593   3.308200   2.887077
    20  H    4.231309   3.081926   2.222322   1.079165   3.268008
    21  H    3.104323   2.835252   2.154383   3.193287   1.015432
    22  H    5.218749   4.666668   3.294436   3.264734   2.160211
    23  H    7.577047   7.796910   6.669634   6.595387   5.702758
    24  H    7.815575   8.068396   6.976564   6.691085   6.316962
    25  H    8.999430   9.334758   8.255634   8.106957   7.385876
    26  H    9.933946   9.918723   8.627455   8.088189   7.897320
    27  H    9.753126   9.705480   8.387889   8.013585   7.425127
    28  H    6.386190   6.183780   4.857267   4.337196   4.252315
    29  H   10.460513  10.011679   8.543671   7.765671   7.823591
    30  H    9.656461   8.870473   7.379464   6.364627   6.917864
    31  O    7.892753   6.698965   5.344270   4.259512   5.256317
    32  H    8.444135   7.179856   5.911949   4.744446   6.001387
    33  H    8.109323   6.892648   5.554716   4.648753   5.307541
    34  C    6.993200   6.655578   6.366451   5.526522   7.371251
    35  H    7.891928   7.680393   7.308179   6.450331   8.188977
    36  H    5.900066   5.724145   5.498733   4.834426   6.476122
    37  H    7.404864   7.066260   6.988749   6.237929   8.115260
    38  C    7.231768   6.576323   6.067468   4.985673   7.046640
    39  H    6.681004   5.849687   5.443108   4.394440   6.546417
    40  H    8.429990   7.716336   7.212098   6.078544   8.191972
    41  C    7.125898   6.481014   5.629928   4.421787   6.325090
    42  H    7.910926   7.422244   6.550197   5.395712   7.127023
    43  H    6.075163   5.520801   4.630110   3.512175   5.271143
    44  C    7.770118   6.885596   5.856333   4.501041   6.433263
    45  O    7.397502   6.416169   5.215907   3.841332   5.607552
    46  N    9.008549   8.061916   7.083712   5.715513   7.694599
    47  H    9.600585   8.554677   7.510823   6.125348   8.041230
    48  H    9.466710   8.589882   7.722773   6.390000   8.424650
    49  Zn   6.624774   5.693109   4.260701   3.086329   4.198077
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350917   0.000000
     8  C    5.699892   6.102445   0.000000
     9  C    5.959956   6.203742   1.544817   0.000000
    10  C    4.983018   5.035410   2.542506   1.505914   0.000000
    11  C    3.759029   3.690174   3.058757   2.640777   1.384897
    12  N    5.567485   5.451123   3.877814   2.564221   1.405529
    13  C    4.942764   4.596513   4.780433   3.703766   2.264396
    14  N    3.750952   3.341501   4.437401   3.769960   2.285584
    15  H    4.476844   4.641440   7.734753   8.671633   8.135350
    16  H    5.435217   5.695990   9.291066  10.216173   9.641814
    17  H    4.251886   4.863374   7.907908   8.853690   8.366121
    18  H    4.369410   4.118641   9.084979   9.677131   8.780628
    19  H    4.091155   4.316606   9.186225   9.790720   8.943020
    20  H    3.240132   2.187002   7.766593   7.977355   6.824621
    21  H    2.117967   3.191570   6.666141   7.290217   6.619531
    22  H    1.079056   2.171721   5.138554   5.307293   4.394216
    23  H    4.997063   5.604983   1.097860   2.197744   2.828216
    24  H    5.600088   5.837969   1.097928   2.197920   2.829716
    25  H    6.684029   7.153106   1.094960   2.175902   3.479314
    26  H    6.861027   6.962278   2.173368   1.100496   2.137864
    27  H    6.388309   6.774005   2.174379   1.100423   2.137867
    28  H    3.249126   3.286619   2.924382   3.067504   2.217910
    29  H    6.525121   6.439552   4.339243   2.851058   2.155668
    30  H    5.564718   5.100109   5.835066   4.679307   3.299700
    31  O    4.163415   3.361175   7.625564   7.012526   5.529775
    32  H    4.991845   4.052502   8.422499   7.765106   6.264072
    33  H    4.244061   3.707739   7.900298   7.273287   5.834060
    34  C    7.262433   6.193424   9.108224   9.393364   8.528331
    35  H    7.977333   6.942112   9.027848   9.290799   8.540678
    36  H    6.492183   5.566218   8.393205   8.840788   8.056196
    37  H    8.132472   7.064534  10.255983  10.573586   9.700697
    38  C    6.756146   5.528976   9.058478   9.118789   8.058456
    39  H    6.375087   5.136131   9.458370   9.538612   8.398472
    40  H    7.835840   6.559439   9.991180   9.930439   8.839758
    41  C    5.766845   4.551603   7.569211   7.507116   6.415447
    42  H    6.497930   5.374511   7.352206   7.254180   6.293272
    43  H    4.778366   3.657758   6.762421   6.864387   5.824165
    44  C    5.669606   4.371758   7.819011   7.489571   6.208098
    45  O    4.702525   3.429330   7.271525   6.868993   5.481968
    46  N    6.909332   5.599985   8.899466   8.430249   7.136491
    47  H    7.172038   5.885150   9.270987   8.660416   7.300089
    48  H    7.717881   6.404040   9.492089   9.077358   7.860104
    49  Zn   3.042071   2.031216   6.030338   5.661423   4.240190
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208289   0.000000
    13  C    2.215222   1.364159   0.000000
    14  N    1.411695   2.214108   1.349072   0.000000
    15  H    6.919454   9.111028   8.670327   7.329373   0.000000
    16  H    8.407013  10.556785  10.036539   8.705403   1.772737
    17  H    7.218542   9.334512   8.937848   7.649825   1.785036
    18  H    7.423473   9.433141   8.649958   7.343952   2.560607
    19  H    7.650852   9.596300   8.865040   7.610749   3.108132
    20  H    5.444883   7.214202   6.253372   5.019262   4.132147
    21  H    5.510517   7.402632   6.951327   5.778407   3.563687
    22  H    3.353580   4.970834   4.498944   3.464772   5.307193
    23  H    3.046480   4.162132   4.901471   4.404991   7.147437
    24  H    3.013800   4.187222   4.913434   4.389159   7.167084
    25  H    4.140165   4.715498   5.743354   5.501720   8.442331
    26  H    3.312198   2.872567   4.081721   4.312071   9.371634
    27  H    3.344295   2.837527   4.069355   4.330551   9.359954
    28  H    1.077949   3.264688   3.239978   2.186965   5.930101
    29  H    3.190815   1.014959   2.118401   3.188045  10.103982
    30  H    3.266252   2.164549   1.079444   2.170417   9.413597
    31  O    4.616153   5.048811   3.732247   3.329239   7.924078
    32  H    5.375375   5.689814   4.333224   4.036251   8.463172
    33  H    5.003012   5.324186   4.086906   3.792284   8.252330
    34  C    7.432318   8.979124   8.276059   7.264999   6.234257
    35  H    7.588901   8.997569   8.422678   7.517432   7.039525
    36  H    6.911776   8.667628   8.041590   6.915016   5.078302
    37  H    8.578879  10.136619   9.389136   8.371725   6.698567
    38  C    6.935191   8.295351   7.418688   6.488486   6.631001
    39  H    7.173775   8.616972   7.632467   6.633203   6.234035
    40  H    7.798931   8.932727   8.018820   7.236341   7.851995
    41  C    5.347588   6.620774   5.786888   4.896246   6.507731
    42  H    5.410611   6.509166   5.848648   5.104111   7.187589
    43  H    4.645703   6.228365   5.468458   4.386858   5.438782
    44  C    5.186652   6.109298   5.065826   4.361530   7.317420
    45  O    4.405940   5.314088   4.147939   3.399235   7.071140
    46  N    6.252837   6.839034   5.767295   5.312643   8.572510
    47  H    6.490373   6.817419   5.666023   5.389888   9.245959
    48  H    7.006489   7.615684   6.623612   6.169753   8.964045
    49  Zn   3.050926   4.204769   3.065254   2.027791   6.432151
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763807   0.000000
    18  H    2.497899   3.113443   0.000000
    19  H    2.513933   2.550801   1.762833   0.000000
    20  H    4.989891   4.874695   2.805276   3.772567   0.000000
    21  H    4.050789   2.580929   3.865688   2.953526   4.226143
    22  H    6.276554   4.912161   5.411581   4.979289   4.253528
    23  H    8.601653   7.117659   8.497225   8.427650   7.376601
    24  H    8.811327   7.568009   8.582248   8.872903   7.265984
    25  H    9.982726   8.575640   9.970078  10.038467   8.789259
    26  H   10.983445   9.699817  10.400912  10.646716   8.593902
    27  H   10.821423   9.360538  10.335172  10.286953   8.689662
    28  H    7.463070   6.276757   6.656887   6.916629   4.943563
    29  H   11.550867  10.297145  10.442990  10.577173   8.204005
    30  H   10.709043   9.678464   9.142925   9.362857   6.618646
    31  O    8.815135   8.095271   6.821793   6.973399   4.354327
    32  H    9.314357   8.742842   7.168027   7.451372   4.628081
    33  H    9.025372   8.216014   7.116597   7.030540   4.886197
    34  C    7.425423   7.865866   5.975291   7.628939   4.739846
    35  H    8.358990   8.697595   7.079944   8.694755   5.751638
    36  H    6.350396   6.746041   5.128937   6.751494   4.196577
    37  H    7.681051   8.362389   6.252550   7.982499   5.370725
    38  C    7.767573   8.072639   5.908900   7.453567   4.087814
    39  H    7.161193   7.570337   5.094693   6.629802   3.378387
    40  H    8.928147   9.289810   6.997983   8.543910   5.137759
    41  C    7.861018   7.789134   6.067610   7.380271   3.765606
    42  H    8.661017   8.523428   7.060777   8.370565   4.848741
    43  H    6.868348   6.681698   5.226003   6.463481   3.027396
    44  C    8.562449   8.365162   6.533033   7.641399   3.873514
    45  O    8.268449   7.872684   6.226721   7.074849   3.430094
    46  N    9.753436   9.644303   7.626970   8.769138   5.007976
    47  H   10.367559  10.192734   8.161738   9.174997   5.472825
    48  H   10.150378  10.167465   8.066629   9.342289   5.604197
    49  Zn   7.616399   6.848217   5.845549   6.248904   3.275252
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554590   0.000000
    23  H    5.775115   4.366523   0.000000
    24  H    6.585412   5.235541   1.787783   0.000000
    25  H    7.472947   6.097524   1.768900   1.767683   0.000000
    26  H    8.254736   6.282847   3.095086   2.534228   2.493188
    27  H    7.635929   5.592547   2.536776   3.095867   2.493758
    28  H    4.790419   3.002105   2.743648   2.659454   4.006177
    29  H    8.327076   5.869779   4.722999   4.764436   5.010608
    30  H    7.623983   5.167857   5.957782   5.976503   6.771498
    31  O    6.098710   4.275931   7.356323   7.574301   8.701568
    32  H    6.881609   5.200737   8.218087   8.311730   9.500839
    33  H    6.046085   4.219415   7.535471   7.966921   8.953131
    34  C    8.212748   8.093301   9.231105   8.174917   9.940620
    35  H    9.013992   8.712741   9.293184   8.040099   9.785760
    36  H    7.250652   7.339461   8.431047   7.457420   9.205099
    37  H    8.931476   9.025465  10.347585   9.316278  11.078148
    38  C    7.983877   7.565717   9.154331   8.234085   9.987678
    39  H    7.485412   7.271295   9.419883   8.703055  10.432453
    40  H    9.149169   8.611603  10.159482   9.172118  10.913509
    41  C    7.282173   6.419792   7.719021   6.801053   8.524624
    42  H    8.045148   7.036789   7.666620   6.521647   8.233619
    43  H    6.197861   5.462755   6.808699   5.995673   7.727625
    44  C    7.434368   6.224789   7.937289   7.217301   8.837027
    45  O    6.603439   5.173893   7.273646   6.817491   8.336098
    46  N    8.703276   7.428483   9.092872   8.314222   9.897033
    47  H    9.047481   7.614653   9.446922   8.784485  10.283665
    48  H    9.429535   8.281402   9.746179   8.827978  10.450995
    49  Zn   5.116450   3.299759   5.823004   5.792898   7.124948
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.763755   0.000000
    28  H    3.782244   3.844047   0.000000
    29  H    2.931426   2.864509   4.222422   0.000000
    30  H    4.967882   4.947226   4.253424   2.558224   0.000000
    31  O    7.593879   7.382115   5.018007   5.765950   3.437474
    32  H    8.262691   8.172359   5.789148   6.350750   3.877072
    33  H    7.936262   7.511643   5.421816   5.981691   3.764535
    34  C    9.503556  10.416876   6.940307   9.842591   8.658712
    35  H    9.259628  10.354696   7.147971   9.793610   8.828736
    36  H    9.040789   9.851548   6.276262   9.579279   8.548599
    37  H   10.692393  11.593041   8.066826  11.003093   9.727277
    38  C    9.266468  10.085139   6.615450   9.143879   7.646188
    39  H    9.809773  10.445585   6.822568   9.507301   7.817304
    40  H    9.990303  10.894697   7.595597   9.711201   8.115585
    41  C    7.643401   8.462662   5.138494   7.460980   6.069541
    42  H    7.224899   8.262272   5.263978   7.269324   6.170506
    43  H    7.122784   7.813379   4.256968   7.145482   5.920151
    44  C    7.661353   8.336941   5.239919   6.896773   5.110266
    45  O    7.182107   7.613516   4.550169   6.140400   4.170864
    46  N    8.496794   9.252676   6.434206   7.507785   5.597872
    47  H    8.740233   9.399470   6.805207   7.413821   5.311029
    48  H    9.063693   9.951014   7.130804   8.259827   6.485615
    49  Zn   6.227257   6.257826   3.216563   5.130079   3.346448
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977054   0.000000
    33  H    0.976391   1.615020   0.000000
    34  C    7.654825   7.592264   8.529373   0.000000
    35  H    8.288767   8.233542   9.199597   1.256201   0.000000
    36  H    7.531298   7.617533   8.342934   1.230922   2.014538
    37  H    8.489524   8.354279   9.346370   1.191371   1.936807
    38  C    6.416838   6.234051   7.318471   1.561188   2.350967
    39  H    6.052831   5.842800   6.885912   2.314573   3.389582
    40  H    6.957327   6.618311   7.884430   2.294343   2.711036
    41  C    5.318853   5.270958   6.250302   2.638815   2.998564
    42  H    6.053249   6.025592   6.997449   2.891136   2.721278
    43  H    5.111469   5.267387   5.967868   2.901306   3.394594
    44  C    4.164247   3.958079   5.132399   3.996995   4.398268
    45  O    2.909644   2.842911   3.872339   4.961998   5.464961
    46  N    4.757412   4.301031   5.716851   4.547524   4.818604
    47  H    4.419643   3.817107   5.335072   5.539263   5.832823
    48  H    5.767244   5.294890   6.725322   4.217077   4.349926
    49  Zn   2.067744   2.684373   2.781023   6.199263   6.742576
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.011204   0.000000
    38  C    2.321117   2.224198   0.000000
    39  H    2.745981   2.637386   1.214040   0.000000
    40  H    3.358138   2.555618   1.245899   1.955160   0.000000
    41  C    2.903377   3.674010   1.689969   2.368950   2.466207
    42  H    3.254843   3.978745   2.365194   3.352689   2.832975
    43  H    2.641771   3.994130   2.363496   2.730698   3.427757
    44  C    4.325631   4.880863   2.672080   2.937953   3.043413
    45  O    5.041016   5.869655   3.707198   3.687912   4.237845
    46  N    5.165845   5.254849   3.116263   3.441172   2.924685
    47  H    6.134148   6.204262   4.068335   4.233999   3.816376
    48  H    5.038674   4.806809   2.882314   3.412787   2.331469
    49  Zn   5.905114   7.173854   5.218915   5.068625   5.997533
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.190737   0.000000
    43  H    1.181689   1.923094   0.000000
    44  C    1.518555   2.210909   2.197972   0.000000
    45  O    2.468996   3.200343   2.587221   1.294290   0.000000
    46  N    2.462360   2.826726   3.422463   1.344204   2.272521
    47  H    3.403033   3.767933   4.251499   2.058743   2.503044
    48  H    2.634618   2.777090   3.764053   2.060529   3.198400
    49  Zn   3.890091   4.542299   3.397417   3.181896   1.982130
                   46         47         48         49
    46  N    0.000000
    47  H    1.017122   0.000000
    48  H    1.015855   1.744954   0.000000
    49  Zn   4.237467   4.335704   5.162555   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.477360   -4.456345    1.017417
      2          6           0        3.546679   -3.560762   -0.254500
      3          6           0        2.277715   -2.799914   -0.527698
      4          6           0        2.003400   -1.445002   -0.643734
      5          7           0        1.038381   -3.432269   -0.715670
      6          6           0        0.074668   -2.493722   -0.929343
      7          7           0        0.626724   -1.261248   -0.894426
      8          6           0       -4.172842   -1.884529    2.822497
      9          6           0       -4.871540   -0.822258    1.945080
     10          6           0       -3.953090   -0.214494    0.918020
     11          6           0       -2.603265   -0.390879    0.663462
     12          7           0       -4.372427    0.733326   -0.031351
     13          6           0       -3.315075    1.101617   -0.810644
     14          7           0       -2.212036    0.434416   -0.412972
     15          1           0        3.248840   -3.864580    1.914512
     16          1           0        4.443168   -4.947388    1.177150
     17          1           0        2.724764   -5.254158    0.924173
     18          1           0        4.360362   -2.831629   -0.148069
     19          1           0        3.795323   -4.183276   -1.128558
     20          1           0        2.692959   -0.617351   -0.579709
     21          1           0        0.885357   -4.435796   -0.690776
     22          1           0       -0.965162   -2.723667   -1.103235
     23          1           0       -3.800099   -2.721648    2.217857
     24          1           0       -3.337026   -1.451299    3.387448
     25          1           0       -4.883234   -2.292646    3.548941
     26          1           0       -5.273617   -0.025196    2.588600
     27          1           0       -5.733895   -1.278090    1.435677
     28          1           0       -1.906266   -1.025395    1.186488
     29          1           0       -5.318462    1.089561   -0.122224
     30          1           0       -3.372860    1.820452   -1.613847
     31          8           0       -0.423041    0.981921   -3.166800
     32          1           0        0.019515    1.790541   -3.490703
     33          1           0       -0.732868    0.422814   -3.904869
     34          6           0        3.948221    2.236121    2.990747
     35          1           0        3.416118    2.878079    3.930319
     36          1           0        3.686628    1.043132    3.144089
     37          1           0        5.113619    2.459610    3.096893
     38          6           0        3.509347    2.753081    1.584528
     39          1           0        4.090953    2.187915    0.681082
     40          1           0        3.822079    3.954137    1.475321
     41          6           0        1.852867    2.471133    1.404051
     42          1           0        1.263900    3.034219    2.272329
     43          1           0        1.636977    1.313254    1.499425
     44          6           0        1.320777    2.947344    0.063859
     45          8           0        0.693962    2.164562   -0.754396
     46          7           0        1.496434    4.236067   -0.275586
     47          1           0        1.131495    4.596470   -1.153917
     48          1           0        2.011284    4.870697    0.327851
     49         30           0       -0.326603    0.513300   -1.155170
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1995521      0.1584092      0.1201306
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1909.0813323699 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47243.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000028    0.000518    0.000160 Ang=  -0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.03243156     A.U. after   10 cycles
            NFock= 10  Conv=0.64D-08     -V/T= 1.9605
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47243.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000836608   -0.000424144    0.000855923
      3        6           0.000283179    0.000142091    0.000457273
      4        6          -0.000282829    0.001070327   -0.000252959
      5        7          -0.000006520   -0.000300203    0.000294288
      6        6           0.000950492   -0.000194490   -0.000717250
      7        7          -0.001059941    0.000339861    0.000763128
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000098795    0.000343760   -0.000127083
     10        6           0.000073790   -0.000518069   -0.000169737
     11        6          -0.000243065   -0.000786155    0.000010737
     12        7          -0.000023013    0.000059804    0.000157033
     13        6           0.000128279   -0.000119257    0.000709737
     14        7          -0.000225650    0.001143522   -0.000483590
     15        1          -0.000279281    0.001118143   -0.001418837
     16        1          -0.000036113   -0.000231886   -0.000490073
     17        1          -0.000368839   -0.001771932   -0.000173653
     18        1           0.000283166    0.001698472    0.000057603
     19        1           0.000215585   -0.001046243    0.001221353
     20        1           0.000378396    0.000877889    0.000243337
     21        1          -0.000114922   -0.000833056   -0.000103709
     22        1          -0.000196303   -0.000321850    0.000049557
     23        1           0.000109926   -0.000514151    0.000294232
     24        1           0.000167481    0.000559502   -0.000344503
     25        1          -0.000102858   -0.000155543   -0.000349318
     26        1          -0.000217643    0.000481418   -0.000329803
     27        1          -0.000173008   -0.000423864    0.000367626
     28        1           0.000172703   -0.000102379   -0.000491503
     29        1           0.000017418    0.000064869    0.000068663
     30        1          -0.000017537    0.000507753    0.000658958
     31        8          -0.000413818   -0.000001543   -0.000052406
     32        1           0.000097170   -0.000086374    0.000023540
     33        1           0.000098563    0.000019858   -0.000054546
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.037352986    0.036765904   -0.041527047
     36        1          -0.004262083   -0.059681302   -0.016102135
     37        1           0.040760969    0.026834938   -0.000202960
     38        6           0.002880699   -0.010199309   -0.030704486
     39        1           0.034898838   -0.024109149    0.033876954
     40        1           0.008647344    0.060848982    0.014448715
     41        6          -0.007840947   -0.001004474    0.029106259
     42        1          -0.032444358    0.021467869   -0.025267980
     43        1          -0.000889144   -0.044887201   -0.009090533
     44        6           0.002433312    0.001526274    0.002227085
     45        8          -0.000764768   -0.000138147    0.000751044
     46        7          -0.000994038   -0.001290252   -0.000236347
     47        1          -0.000927526    0.000062472    0.001806455
     48        1           0.000729438    0.001244996   -0.001086468
     49       30           0.000106862   -0.000369166    0.000364606
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.060848982 RMS     0.012748845

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.066766606 RMS     0.009905556
 Search for a local minimum.
 Step number  76 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   76   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01011347 RMS(Int)=  0.00001712
 Iteration  2 RMS(Cart)=  0.00004508 RMS(Int)=  0.00000207
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000207
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607  -0.00115   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00053   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00092   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00032   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00008   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00004   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872   0.00493   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00705   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.04192   0.00000   0.00000   0.00000   4.72042
    R1        2.94255  -0.00332   0.00000  -0.00248  -0.00248   2.94007
    R2        2.07628  -0.00176   0.00000  -0.00132  -0.00132   2.07496
    R3        2.06959  -0.00016   0.00000  -0.00012  -0.00012   2.06948
    R4        2.08007  -0.00172   0.00000  -0.00129  -0.00129   2.07878
    R5        2.84327  -0.00072   0.00000  -0.00055  -0.00055   2.84272
    R6        2.07444  -0.00156   0.00000  -0.00117  -0.00117   2.07327
    R7        2.08155  -0.00154   0.00000  -0.00116  -0.00116   2.08040
    R8        2.62155  -0.00184   0.00000  -0.00135  -0.00135   2.62020
    R9        2.65313  -0.00028   0.00000  -0.00023  -0.00023   2.65291
   R10        2.66702  -0.00082   0.00000  -0.00060  -0.00060   2.66643
   R11        2.03933  -0.00096   0.00000  -0.00072  -0.00072   2.03860
   R12        2.57396   0.00009   0.00000   0.00004   0.00004   2.57401
   R13        1.91889  -0.00083   0.00000  -0.00062  -0.00062   1.91827
   R14        2.55286  -0.00094   0.00000  -0.00071  -0.00071   2.55216
   R15        2.03912  -0.00033   0.00000  -0.00024  -0.00024   2.03888
   R16        3.83844  -0.00039   0.00000  -0.00028  -0.00028   3.83816
   R17        2.91928  -0.00066   0.00000  -0.00049  -0.00049   2.91879
   R18        2.07465  -0.00055   0.00000  -0.00041  -0.00041   2.07424
   R19        2.07478  -0.00062   0.00000  -0.00047  -0.00047   2.07432
   R20        2.06917  -0.00036   0.00000  -0.00027  -0.00027   2.06890
   R21        2.84577  -0.00017   0.00000  -0.00011  -0.00011   2.84566
   R22        2.07964  -0.00060   0.00000  -0.00045  -0.00045   2.07919
   R23        2.07950  -0.00054   0.00000  -0.00041  -0.00041   2.07909
   R24        2.61708   0.00039   0.00000   0.00032   0.00032   2.61740
   R25        2.65606  -0.00093   0.00000  -0.00070  -0.00070   2.65536
   R26        2.66772  -0.00050   0.00000  -0.00035  -0.00035   2.66737
   R27        2.03703  -0.00047   0.00000  -0.00035  -0.00035   2.03668
   R28        2.57789  -0.00058   0.00000  -0.00045  -0.00045   2.57744
   R29        1.91799  -0.00001   0.00000   0.00000   0.00000   1.91799
   R30        2.54938  -0.00030   0.00000  -0.00022  -0.00022   2.54915
   R31        2.03985  -0.00082   0.00000  -0.00062  -0.00062   2.03924
   R32        3.83197   0.00014   0.00000   0.00012   0.00012   3.83209
   R33        1.84636   0.00003   0.00000   0.00002   0.00002   1.84639
   R34        1.84511   0.00006   0.00000   0.00005   0.00005   1.84516
   R35        3.90747   0.00009   0.00000   0.00007   0.00007   3.90754
   R36        2.37388  -0.06677   0.00000  -0.05000  -0.05000   2.32388
   R37        2.32610  -0.06183   0.00000  -0.04630  -0.04630   2.27980
   R38        2.25137  -0.04796   0.00000  -0.03592  -0.03592   2.21545
   R39        2.95022  -0.01425   0.00000  -0.01067  -0.01067   2.93955
   R40        2.29420  -0.05426   0.00000  -0.04064  -0.04064   2.25357
   R41        2.35441  -0.06287   0.00000  -0.04708  -0.04708   2.30733
   R42        3.19358  -0.04595   0.00000  -0.03436  -0.03436   3.15922
   R43        2.25017  -0.04631   0.00000  -0.03468  -0.03468   2.21548
   R44        2.23307  -0.04569   0.00000  -0.03422  -0.03422   2.19885
   R45        2.86965  -0.00326   0.00000  -0.00244  -0.00244   2.86722
   R46        2.44585  -0.00107   0.00000  -0.00075  -0.00074   2.44511
   R47        2.54018  -0.00028   0.00000  -0.00021  -0.00021   2.53997
   R48        3.74568  -0.00034   0.00000  -0.00020  -0.00020   3.74548
   R49        1.92208  -0.00201   0.00000  -0.00150  -0.00150   1.92058
   R50        1.91969  -0.00177   0.00000  -0.00133  -0.00133   1.91836
    A1        1.94596  -0.00015   0.00000  -0.00011  -0.00011   1.94585
    A2        1.91533  -0.00052   0.00000  -0.00039  -0.00039   1.91494
    A3        1.95856  -0.00030   0.00000  -0.00022  -0.00022   1.95833
    A4        1.88160   0.00049   0.00000   0.00037   0.00037   1.88196
    A5        1.89372  -0.00001   0.00000  -0.00001  -0.00001   1.89371
    A6        1.86537   0.00056   0.00000   0.00042   0.00042   1.86579
    A7        1.98408  -0.00157   0.00000  -0.00120  -0.00120   1.98288
    A8        1.91327   0.00015   0.00000   0.00013   0.00013   1.91340
    A9        1.91046   0.00024   0.00000   0.00018   0.00018   1.91064
   A10        1.88270   0.00095   0.00000   0.00072   0.00072   1.88342
   A11        1.90931   0.00071   0.00000   0.00054   0.00054   1.90984
   A12        1.85979  -0.00040   0.00000  -0.00030  -0.00030   1.85949
   A13        2.31291  -0.00057   0.00000  -0.00038  -0.00038   2.31253
   A14        2.14247   0.00082   0.00000   0.00056   0.00056   2.14302
   A15        1.82777  -0.00025   0.00000  -0.00018  -0.00018   1.82759
   A16        1.91230   0.00040   0.00000   0.00028   0.00028   1.91258
   A17        2.23666  -0.00032   0.00000  -0.00023  -0.00023   2.23643
   A18        2.13408  -0.00008   0.00000  -0.00005  -0.00005   2.13404
   A19        1.91262   0.00022   0.00000   0.00017   0.00017   1.91279
   A20        2.18324  -0.00028   0.00000  -0.00021  -0.00021   2.18302
   A21        2.18731   0.00006   0.00000   0.00004   0.00004   2.18736
   A22        1.91288  -0.00075   0.00000  -0.00054  -0.00054   1.91234
   A23        2.16549   0.00057   0.00000   0.00042   0.00042   2.16591
   A24        2.20480   0.00018   0.00000   0.00013   0.00013   2.20493
   A25        1.85920   0.00037   0.00000   0.00027   0.00027   1.85948
   A26        2.20727   0.00016   0.00000   0.00022   0.00022   2.20749
   A27        2.21671  -0.00053   0.00000  -0.00050  -0.00050   2.21621
   A28        1.94451   0.00015   0.00000   0.00012   0.00012   1.94462
   A29        1.94468   0.00022   0.00000   0.00016   0.00016   1.94484
   A30        1.91738  -0.00025   0.00000  -0.00019  -0.00019   1.91719
   A31        1.90266  -0.00027   0.00000  -0.00020  -0.00020   1.90245
   A32        1.87702   0.00006   0.00000   0.00005   0.00005   1.87707
   A33        1.87506   0.00008   0.00000   0.00006   0.00006   1.87511
   A34        1.97039   0.00053   0.00000   0.00044   0.00044   1.97082
   A35        1.90833  -0.00004   0.00000  -0.00003  -0.00003   1.90830
   A36        1.90977  -0.00022   0.00000  -0.00019  -0.00019   1.90958
   A37        1.90640  -0.00019   0.00000  -0.00016  -0.00016   1.90624
   A38        1.90648  -0.00007   0.00000  -0.00007  -0.00007   1.90641
   A39        1.85917  -0.00004   0.00000  -0.00003  -0.00003   1.85914
   A40        2.30286   0.00088   0.00000   0.00071   0.00071   2.30357
   A41        2.15420  -0.00094   0.00000  -0.00074  -0.00074   2.15346
   A42        1.82609   0.00006   0.00000   0.00004   0.00004   1.82612
   A43        1.91327   0.00002   0.00000   0.00000   0.00000   1.91327
   A44        2.23446   0.00021   0.00000   0.00016   0.00016   2.23462
   A45        2.13519  -0.00022   0.00000  -0.00016  -0.00016   2.13503
   A46        1.91418  -0.00020   0.00000  -0.00014  -0.00014   1.91403
   A47        2.18371   0.00001   0.00000   0.00000   0.00000   2.18371
   A48        2.18530   0.00019   0.00000   0.00014   0.00014   2.18544
   A49        1.90903   0.00059   0.00000   0.00045   0.00045   1.90949
   A50        2.16925  -0.00037   0.00000  -0.00028  -0.00028   2.16896
   A51        2.20490  -0.00022   0.00000  -0.00017  -0.00017   2.20473
   A52        1.86221  -0.00046   0.00000  -0.00035  -0.00035   1.86185
   A53        2.16459   0.00039   0.00000   0.00035   0.00035   2.16494
   A54        2.25634   0.00007   0.00000   0.00000   0.00000   2.25635
   A55        1.94663   0.00002   0.00000   0.00002   0.00002   1.94664
   A56        2.08168  -0.00006   0.00000  -0.00004  -0.00004   2.08164
   A57        2.24008   0.00005   0.00000   0.00004   0.00004   2.24012
   A58        1.88819  -0.00056   0.00000  -0.00042  -0.00042   1.88777
   A59        1.82538   0.00007   0.00000   0.00005   0.00005   1.82543
   A60        1.96645  -0.00466   0.00000  -0.00349  -0.00349   1.96296
   A61        1.95907  -0.00850   0.00000  -0.00636  -0.00637   1.95270
   A62        1.95346   0.00239   0.00000   0.00179   0.00178   1.95525
   A63        1.86829   0.01082   0.00000   0.00810   0.00810   1.87639
   A64        1.96219  -0.00485   0.00000  -0.00364  -0.00364   1.95854
   A65        1.90456   0.00003   0.00000  -0.00002  -0.00001   1.90455
   A66        1.89283   0.01150   0.00000   0.00870   0.00871   1.90154
   A67        1.83723   0.00312   0.00000   0.00235   0.00235   1.83957
   A68        1.88855  -0.00204   0.00000  -0.00155  -0.00155   1.88700
   A69        1.97959  -0.00851   0.00000  -0.00640  -0.00641   1.97318
   A70        1.90504  -0.00281   0.00000  -0.00208  -0.00209   1.90295
   A71        1.91127  -0.00320   0.00000  -0.00235  -0.00235   1.90892
   A72        1.96642   0.00366   0.00000   0.00262   0.00262   1.96903
   A73        1.89035   0.00044   0.00000   0.00031   0.00031   1.89066
   A74        1.89857   0.00081   0.00000   0.00063   0.00063   1.89920
   A75        1.89072   0.00106   0.00000   0.00085   0.00085   1.89156
   A76        2.13883   0.00044   0.00000   0.00059   0.00059   2.13942
   A77        2.06886  -0.00115   0.00000  -0.00098  -0.00098   2.06788
   A78        2.07541   0.00071   0.00000   0.00040   0.00040   2.07581
   A79        2.10702   0.00003   0.00000   0.00002   0.00002   2.10704
   A80        2.11200   0.00030   0.00000   0.00023   0.00023   2.11222
   A81        2.06399  -0.00033   0.00000  -0.00025  -0.00025   2.06374
   A82        1.93416  -0.00032   0.00000  -0.00035  -0.00035   1.93381
   A83        1.92279   0.00017   0.00000   0.00015   0.00015   1.92295
   A84        2.04901  -0.00013   0.00000  -0.00001  -0.00001   2.04900
   A85        1.89814   0.00009   0.00000   0.00008   0.00008   1.89822
   A86        2.02321   0.00057   0.00000   0.00050   0.00050   2.02371
   A87        1.60272  -0.00036   0.00000  -0.00036  -0.00036   1.60236
   A88        2.78533   0.00082   0.00000   0.00086   0.00086   2.78620
   A89        3.55966  -0.00045   0.00000  -0.00065  -0.00065   3.55901
    D1       -1.01902   0.00007   0.00000   0.00005   0.00005  -1.01897
    D2        1.08941   0.00034   0.00000   0.00025   0.00025   1.08966
    D3        3.12348   0.00007   0.00000   0.00006   0.00006   3.12354
    D4       -3.10250  -0.00011   0.00000  -0.00008  -0.00008  -3.10258
    D5       -0.99408   0.00016   0.00000   0.00012   0.00012  -0.99395
    D6        1.03999  -0.00010   0.00000  -0.00007  -0.00007   1.03992
    D7        1.10951  -0.00027   0.00000  -0.00021  -0.00021   1.10930
    D8       -3.06526   0.00000   0.00000   0.00000   0.00000  -3.06526
    D9       -1.03119  -0.00027   0.00000  -0.00020  -0.00020  -1.03138
   D10        2.11562   0.00001   0.00000   0.00002   0.00002   2.11565
   D11       -1.01514   0.00009   0.00000   0.00009   0.00008  -1.01506
   D12       -0.00987   0.00016   0.00000   0.00013   0.00013  -0.00974
   D13       -3.14064   0.00024   0.00000   0.00019   0.00019  -3.14045
   D14       -2.02623  -0.00025   0.00000  -0.00019  -0.00019  -2.02642
   D15        1.12618  -0.00017   0.00000  -0.00013  -0.00013   1.12606
   D16       -3.13053   0.00013   0.00000   0.00010   0.00010  -3.13043
   D17        0.02897  -0.00006   0.00000  -0.00004  -0.00004   0.02892
   D18        0.00165   0.00006   0.00000   0.00005   0.00005   0.00170
   D19       -3.12204  -0.00013   0.00000  -0.00009  -0.00009  -3.12213
   D20        3.13050  -0.00003   0.00000  -0.00003  -0.00003   3.13048
   D21       -0.00585  -0.00005   0.00000  -0.00004  -0.00004  -0.00589
   D22       -0.00284   0.00004   0.00000   0.00002   0.00002  -0.00282
   D23       -3.13920   0.00002   0.00000   0.00001   0.00001  -3.13918
   D24        0.00010  -0.00014   0.00000  -0.00010  -0.00010   0.00000
   D25       -3.13884  -0.00012   0.00000  -0.00009  -0.00009  -3.13893
   D26        3.12505   0.00003   0.00000   0.00003   0.00003   3.12508
   D27       -0.01390   0.00005   0.00000   0.00004   0.00004  -0.01385
   D28        0.00305  -0.00013   0.00000  -0.00009  -0.00009   0.00296
   D29        3.13940   0.00002   0.00000   0.00002   0.00002   3.13942
   D30        3.13938  -0.00011   0.00000  -0.00008  -0.00008   3.13931
   D31       -0.00745   0.00004   0.00000   0.00003   0.00003  -0.00742
   D32       -0.00192   0.00016   0.00000   0.00012   0.00012  -0.00180
   D33        3.13701   0.00014   0.00000   0.00010   0.00010   3.13711
   D34       -3.13813   0.00000   0.00000   0.00000   0.00000  -3.13812
   D35        0.00080  -0.00001   0.00000  -0.00001  -0.00001   0.00079
   D36       -2.55406  -0.00016   0.00000  -0.00015  -0.00015  -2.55422
   D37        1.62764  -0.00018   0.00000  -0.00013  -0.00013   1.62752
   D38       -0.17387   0.00023   0.00000   0.00022   0.00022  -0.17365
   D39        0.59071  -0.00014   0.00000  -0.00014  -0.00014   0.59057
   D40       -1.51077  -0.00015   0.00000  -0.00011  -0.00011  -1.51088
   D41        2.97089   0.00025   0.00000   0.00024   0.00024   2.97114
   D42       -1.06306   0.00003   0.00000   0.00003   0.00003  -1.06303
   D43        3.09415  -0.00005   0.00000  -0.00005  -0.00005   3.09410
   D44        1.06405   0.00014   0.00000   0.00011   0.00011   1.06415
   D45        1.06607  -0.00005   0.00000  -0.00003  -0.00003   1.06604
   D46       -1.05990  -0.00014   0.00000  -0.00011  -0.00011  -1.06001
   D47       -3.09000   0.00006   0.00000   0.00004   0.00004  -3.08996
   D48       -3.14125   0.00002   0.00000   0.00002   0.00002  -3.14124
   D49        1.01596  -0.00007   0.00000  -0.00006  -0.00006   1.01590
   D50       -1.01415   0.00013   0.00000   0.00010   0.00010  -1.01405
   D51       -0.05788  -0.00002   0.00000  -0.00003  -0.00003  -0.05791
   D52        3.09412  -0.00015   0.00000  -0.00014  -0.00014   3.09398
   D53        2.06918   0.00015   0.00000   0.00011   0.00011   2.06929
   D54       -1.06201   0.00002   0.00000   0.00000   0.00000  -1.06200
   D55       -2.18684  -0.00005   0.00000  -0.00004  -0.00004  -2.18688
   D56        0.96516  -0.00018   0.00000  -0.00015  -0.00015   0.96501
   D57       -3.12941  -0.00034   0.00000  -0.00029  -0.00029  -3.12970
   D58       -0.01260  -0.00003   0.00000  -0.00002  -0.00002  -0.01262
   D59        0.00321  -0.00024   0.00000  -0.00020  -0.00020   0.00301
   D60        3.12002   0.00008   0.00000   0.00007   0.00007   3.12009
   D61        3.13192   0.00025   0.00000   0.00022   0.00022   3.13213
   D62       -0.00907   0.00011   0.00000   0.00009   0.00009  -0.00898
   D63       -0.00168   0.00014   0.00000   0.00013   0.00013  -0.00155
   D64        3.14052   0.00001   0.00000   0.00001   0.00001   3.14053
   D65       -0.00362   0.00025   0.00000   0.00020   0.00021  -0.00342
   D66       -3.13604   0.00016   0.00000   0.00016   0.00016  -3.13588
   D67       -3.12211  -0.00005   0.00000  -0.00005  -0.00005  -3.12216
   D68        0.02866  -0.00014   0.00000  -0.00009  -0.00009   0.02857
   D69       -0.00054   0.00000   0.00000  -0.00001  -0.00001  -0.00054
   D70       -3.13848  -0.00013   0.00000  -0.00012  -0.00012  -3.13860
   D71        3.14045   0.00014   0.00000   0.00012   0.00012   3.14056
   D72        0.00250   0.00001   0.00000   0.00001   0.00001   0.00251
   D73        0.00250  -0.00015   0.00000  -0.00012  -0.00012   0.00238
   D74        3.13427  -0.00006   0.00000  -0.00007  -0.00007   3.13420
   D75        3.14035  -0.00002   0.00000  -0.00001  -0.00001   3.14035
   D76       -0.01106   0.00008   0.00000   0.00004   0.00004  -0.01102
   D77        0.50658  -0.00004   0.00000  -0.00004  -0.00004   0.50654
   D78        2.62265   0.00002   0.00000  -0.00001  -0.00001   2.62264
   D79       -1.88581  -0.00010   0.00000  -0.00017  -0.00017  -1.88598
   D80       -2.62367  -0.00015   0.00000  -0.00009  -0.00009  -2.62375
   D81       -0.50759  -0.00008   0.00000  -0.00006  -0.00006  -0.50765
   D82        1.26713  -0.00021   0.00000  -0.00022  -0.00022   1.26691
   D83       -2.05950  -0.00006   0.00000  -0.00010  -0.00010  -2.05960
   D84        2.10066   0.00018   0.00000   0.00018   0.00018   2.10085
   D85        0.03748  -0.00031   0.00000  -0.00023  -0.00023   0.03725
   D86        0.88150   0.00005   0.00000  -0.00002  -0.00002   0.88148
   D87       -1.24152   0.00029   0.00000   0.00027   0.00027  -1.24126
   D88        2.97848  -0.00021   0.00000  -0.00015  -0.00015   2.97833
   D89        3.06390   0.00182   0.00000   0.00135   0.00135   3.06525
   D90        1.03242   0.00082   0.00000   0.00062   0.00062   1.03304
   D91       -1.13180   0.00392   0.00000   0.00294   0.00293  -1.12887
   D92       -1.08669  -0.00057   0.00000  -0.00044  -0.00044  -1.08713
   D93       -3.11817  -0.00157   0.00000  -0.00117  -0.00117  -3.11934
   D94        1.00079   0.00153   0.00000   0.00115   0.00114   1.00193
   D95        1.06679  -0.00228   0.00000  -0.00172  -0.00171   1.06508
   D96       -0.96469  -0.00328   0.00000  -0.00245  -0.00244  -0.96713
   D97       -3.12892  -0.00018   0.00000  -0.00013  -0.00013  -3.12905
   D98        1.02521  -0.00039   0.00000  -0.00029  -0.00030   1.02491
   D99       -1.04149   0.00261   0.00000   0.00193   0.00193  -1.03956
   D100       3.13627   0.00108   0.00000   0.00077   0.00076   3.13703
   D101      -3.12495  -0.00061   0.00000  -0.00043  -0.00043  -3.12538
   D102       1.09154   0.00240   0.00000   0.00179   0.00179   1.09333
   D103      -1.01389   0.00086   0.00000   0.00063   0.00063  -1.01326
   D104      -1.09350  -0.00302   0.00000  -0.00226  -0.00225  -1.09575
   D105       3.12299  -0.00002   0.00000  -0.00003  -0.00002   3.12297
   D106       1.01756  -0.00155   0.00000  -0.00119  -0.00119   1.01638
   D107       2.16548  -0.00032   0.00000  -0.00021  -0.00021   2.16527
   D108      -0.98944   0.00024   0.00000   0.00021   0.00021  -0.98922
   D109      -2.00296  -0.00093   0.00000  -0.00071  -0.00071  -2.00366
   D110       1.12531  -0.00037   0.00000  -0.00028  -0.00028   1.12503
   D111       0.04831   0.00063   0.00000   0.00048   0.00048   0.04880
   D112      -3.10661   0.00119   0.00000   0.00091   0.00091  -3.10570
   D113      -0.74009   0.00020   0.00000   0.00016   0.00016  -0.73993
   D114       1.44355   0.00041   0.00000   0.00040   0.00040   1.44395
   D115      -2.80566   0.00040   0.00000   0.00031   0.00031  -2.80534
   D116       2.54395  -0.00032   0.00000  -0.00025  -0.00026   2.54369
   D117      -1.55560  -0.00011   0.00000  -0.00001  -0.00001  -1.55562
   D118       0.47838  -0.00013   0.00000  -0.00010  -0.00010   0.47828
   D119      -3.11258  -0.00048   0.00000  -0.00037  -0.00037  -3.11294
   D120       0.04979  -0.00039   0.00000  -0.00030  -0.00030   0.04949
   D121       0.01618   0.00005   0.00000   0.00005   0.00005   0.01623
   D122      -3.10464   0.00015   0.00000   0.00012   0.00012  -3.10452
         Item               Value     Threshold  Converged?
 Maximum Force            0.066767     0.000450     NO 
 RMS     Force            0.009720     0.000300     NO 
 Maximum Displacement     0.053598     0.001800     NO 
 RMS     Displacement     0.010130     0.001200     NO 
 Predicted change in Energy=-4.245957D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.082794    2.652520    0.416588
      3          6           0       -2.720071    2.261042   -0.086062
      4          6           0       -2.179995    1.045898   -0.478822
      5          7           0       -1.671496    3.182371   -0.235925
      6          6           0       -0.560795    2.539960   -0.693069
      7          7           0       -0.832539    1.227144   -0.856267
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.916031    1.578520    1.450734
     10          6           0        4.037696    0.961795    0.394427
     11          6           0        2.661207    0.865453    0.274414
     12          7           0        4.539695    0.312001   -0.745848
     13          6           0        3.504306   -0.149348   -1.504407
     14          7           0        2.336204    0.169457   -0.909782
     15          1           0       -3.614466    2.639130    2.574897
     16          1           0       -5.085690    3.529946    2.146867
     17          1           0       -3.510570    4.259460    1.835928
     18          1           0       -4.706485    1.750176    0.438335
     19          1           0       -4.553706    3.341795   -0.301130
     20          1           0       -2.667159    0.084552   -0.526342
     21          1           0       -1.732667    4.174430   -0.029736
     22          1           0        0.380865    3.027433   -0.892389
     23          1           0        3.505468    3.107554    2.158600
     24          1           0        3.455591    1.584729    3.092871
     25          1           0        4.797399    2.716029    3.301275
     26          1           0        5.547000    0.796524    1.898983
     27          1           0        5.599679    2.299345    0.977982
     28          1           0        1.908381    1.224491    0.956998
     29          1           0        5.523560    0.202665   -0.969888
     30          1           0        3.623291   -0.687328   -2.432262
     31          8           0        0.408838   -0.293312   -3.584872
     32          1           0        0.114413   -1.114027   -4.025781
     33          1           0        0.509146    0.439702   -4.222065
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.136446   -4.192954    3.240484
     36          1           0       -2.865985   -2.400334    2.857284
     37          1           0       -3.933349   -4.042675    2.639171
     38          6           0       -2.490219   -3.699359    0.998748
     39          1           0       -3.260673   -3.144670    0.277039
     40          1           0       -2.543961   -4.878322    0.685760
     41          6           0       -0.978268   -3.026988    0.760448
     42          1           0       -0.203794   -3.573467    1.450398
     43          1           0       -1.004491   -1.902600    1.058761
     44          6           0       -0.509049   -3.129254   -0.678813
     45          8           0       -0.157154   -2.094979   -1.372075
     46          7           0       -0.444287   -4.345645   -1.246958
     47          1           0       -0.111205   -4.456174   -2.200771
     48          1           0       -0.742709   -5.174923   -0.743191
     49         30           0        0.439738   -0.210686   -1.518976
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555817   0.000000
     3  C    2.560908   1.504303   0.000000
     4  C    3.738585   2.646439   1.386548   0.000000
     5  N    3.160433   2.553600   1.403857   2.209544   0.000000
     6  C    4.381957   3.694387   2.260249   2.213579   1.362105
     7  N    4.686261   3.770414   2.285812   1.411011   2.216210
     8  C    8.270317   8.479207   7.327817   7.098156   6.487355
     9  C    9.150791   9.121502   7.819056   7.372955   6.986606
    10  C    8.553484   8.294661   6.898284   6.279278   6.158179
    11  C    7.319714   6.978207   5.570975   4.902771   4.939723
    12  N    9.464972   9.009806   7.545746   6.764920   6.861336
    13  C    8.961141   8.312928   6.823822   5.898450   6.284769
    14  N    7.634036   7.009165   5.533458   4.620598   5.058991
    15  H    1.098023   2.208575   2.832595   3.731125   3.459907
    16  H    1.095120   2.183927   3.491739   4.637650   4.177945
    17  H    1.100045   2.219059   2.883160   4.177976   2.972354
    18  H    2.184289   1.097127   2.117031   2.778549   3.423006
    19  H    2.185045   1.100898   2.139275   3.307146   2.887352
    20  H    4.227877   3.080195   2.221206   1.078783   3.266829
    21  H    3.102710   2.835228   2.153879   3.192098   1.015104
    22  H    5.216887   4.666716   3.294438   3.264280   2.160356
    23  H    7.577348   7.798935   6.671764   6.597796   5.704411
    24  H    7.815597   8.070311   6.978668   6.693815   6.318256
    25  H    9.000595   9.337199   8.257931   8.109408   7.387547
    26  H    9.931955   9.918425   8.627264   8.088424   7.896631
    27  H    9.751235   9.705163   8.387604   8.013535   7.424506
    28  H    6.383019   6.182676   4.856436   4.336853   4.251102
    29  H   10.457046  10.010302   8.542570   7.765111   7.822159
    30  H    9.652458   8.868725   7.378061   6.363815   6.916158
    31  O    7.889875   6.698088   5.343825   4.259471   5.255817
    32  H    8.441306   7.179002   5.911579   4.744523   6.000959
    33  H    8.106720   6.891994   5.554425   4.648744   5.307235
    34  C    6.993200   6.654217   6.363382   5.521628   7.367534
    35  H    7.871658   7.656577   7.284271   6.425007   8.166824
    36  H    5.922139   5.741860   5.514799   4.845276   6.493176
    37  H    7.396107   7.056050   6.973936   6.220105   8.098360
    38  C    7.228803   6.574311   6.062675   4.979650   7.039384
    39  H    6.684215   5.856857   5.444797   4.393183   6.543704
    40  H    8.403469   7.691167   7.183122   6.048562   8.159992
    41  C    7.125713   6.481753   5.631493   4.423611   6.326883
    42  H    7.897958   7.407991   6.537114   5.381988   7.116121
    43  H    6.089839   5.535111   4.646477   3.526984   5.289426
    44  C    7.767833   6.884800   5.856216   4.501550   6.433043
    45  O    7.394193   6.414727   5.215102   3.841211   5.606647
    46  N    9.006309   8.061045   7.083445   5.715895   7.694105
    47  H    9.597574   8.553223   7.509937   6.125177   8.040055
    48  H    9.464703   8.588953   7.722393   6.390172   8.424032
    49  Zn   6.621470   5.691894   4.259939   3.086086   4.197186
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350542   0.000000
     8  C    5.701072   6.104471   0.000000
     9  C    5.959520   6.204175   1.544558   0.000000
    10  C    4.981904   5.035260   2.542611   1.505857   0.000000
    11  C    3.757830   3.689922   3.060056   2.641292   1.385066
    12  N    5.566110   5.450741   3.877197   2.563332   1.405156
    13  C    4.941223   4.595980   4.780151   3.702884   2.263783
    14  N    3.749513   3.341032   4.438320   3.770014   2.285572
    15  H    4.473740   4.637425   7.734572   8.669373   8.131635
    16  H    5.433230   5.693066   9.290693  10.214063   9.638600
    17  H    4.248963   4.859497   7.907209   8.851182   8.362347
    18  H    4.369278   4.117890   9.086795   9.677151   8.779760
    19  H    4.091441   4.315902   9.187601   9.790510   8.942057
    20  H    3.239382   2.186366   7.768756   7.977816   6.824401
    21  H    2.117732   3.190592   6.666781   7.289426   6.618007
    22  H    1.078926   2.171335   5.139104   5.306345   4.392626
    23  H    4.998867   5.607466   1.097640   2.197431   2.828400
    24  H    5.601532   5.840515   1.097681   2.197621   2.829927
    25  H    6.685508   7.155287   1.094816   2.175431   3.479115
    26  H    6.860281   6.962425   2.172942   1.100258   2.137522
    27  H    6.387625   6.774033   2.173853   1.100208   2.137608
    28  H    3.248077   3.286423   2.926569   3.068399   2.217990
    29  H    6.523722   6.439135   4.338061   2.849821   2.155325
    30  H    5.562980   5.099351   5.834316   4.677916   3.298714
    31  O    4.162949   3.361263   7.626896   7.012551   5.529804
    32  H    4.991441   4.052606   8.423877   7.765151   6.264139
    33  H    4.243780   3.707934   7.901392   7.273115   5.833974
    34  C    7.256947   6.186625   9.108224   9.389666   8.522088
    35  H    7.955354   6.918165   9.027366   9.287118   8.531795
    36  H    6.505798   5.575299   8.411388   8.852651   8.064142
    37  H    8.112276   7.043018  10.237189  10.550912   9.675803
    38  C    6.746408   5.519005   9.048453   9.105649   8.043957
    39  H    6.367532   5.127667   9.438590   9.515491   8.375144
    40  H    7.801604   6.525605   9.958398   9.895832   8.803980
    41  C    5.768700   4.553310   7.576283   7.511988   6.419055
    42  H    6.488134   5.363011   7.362772   7.263304   6.298723
    43  H    4.796051   3.673172   6.781990   6.879275   5.836930
    44  C    5.669468   4.371995   7.823106   7.491970   6.209785
    45  O    4.701769   3.429096   7.274196   6.870229   5.482806
    46  N    6.908829   5.599942   8.903338   8.432454   7.138014
    47  H    7.170856   5.884565   9.273694   8.661647   7.300878
    48  H    7.717189   6.403695   9.496386   9.079848   7.861664
    49  Zn   3.041256   2.031066   6.032240   5.661946   4.240416
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208158   0.000000
    13  C    2.214687   1.363923   0.000000
    14  N    1.411509   2.214174   1.348954   0.000000
    15  H    6.915362   9.106768   8.665636   7.324803   0.000000
    16  H    8.403571  10.553246  10.032797   8.701752   1.772360
    17  H    7.214461   9.330315   8.933303   7.645379   1.783911
    18  H    7.422432   9.431993   8.648672   7.342722   2.558835
    19  H    7.649737   9.595174   8.863831   7.609536   3.106033
    20  H    5.444493   7.213782   6.252863   5.018752   4.128068
    21  H    5.508898   7.400925   6.949502   5.776677   3.561240
    22  H    3.351946   4.968995   4.496930   3.462900   5.304293
    23  H    3.047941   4.161797   4.901533   4.406196   7.147461
    24  H    3.015311   4.186989   4.913690   4.390587   7.166991
    25  H    4.141236   4.714336   5.742564   5.502319   8.443519
    26  H    3.312367   2.871334   4.080482   4.311796   9.369340
    27  H    3.344499   2.836317   4.068039   4.330168   9.357674
    28  H    1.077764   3.264374   3.239278   2.186549   5.926267
    29  H    3.190711   1.014957   2.118256   3.188096  10.099771
    30  H    3.265399   2.163896   1.079118   2.169935   9.408618
    31  O    4.616275   5.048806   3.732423   3.329414   7.920161
    32  H    5.375517   5.689872   4.333510   4.036475   8.459295
    33  H    5.003095   5.324070   4.087008   3.792412   8.248657
    34  C    7.425676   8.970786   8.266242   7.256010   6.235178
    35  H    7.576446   8.986452   8.407308   7.500662   7.021747
    36  H    6.920002   8.670837   8.041883   6.917902   5.102565
    37  H    8.553944  10.110095   9.361941   8.345322   6.689718
    38  C    6.920936   8.279753   7.402884   6.473374   6.627565
    39  H    7.151906   8.593056   7.609891   6.611884   6.233592
    40  H    7.762341   8.897591   7.983831   7.200127   7.824762
    41  C    5.350991   6.623118   5.788251   4.898229   6.507431
    42  H    5.412502   6.513144   5.848544   5.102108   7.175901
    43  H    4.659899   6.236911   5.474757   4.396455   5.453252
    44  C    5.188146   6.110364   5.066406   4.362374   7.314677
    45  O    4.406614   5.314706   4.148407   3.399737   7.067063
    46  N    6.254136   6.839945   5.767718   5.313281   8.569930
    47  H    6.490957   6.817856   5.666180   5.390076   9.242466
    48  H    7.007732   7.616438   6.623668   6.170076   8.961926
    49  Zn   3.051106   4.204827   3.065216   2.027857   6.427894
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763484   0.000000
    18  H    2.496088   3.111268   0.000000
    19  H    2.512190   2.548972   1.761648   0.000000
    20  H    4.986590   4.870475   2.804240   3.770864   0.000000
    21  H    4.049163   2.578541   3.865190   2.953844   4.224570
    22  H    6.274776   4.909672   5.411409   4.979799   4.252645
    23  H    8.601543   7.117289   8.499292   8.429438   7.378942
    24  H    8.810917   7.567132   8.584487   8.874421   7.268927
    25  H    9.983514   8.576233   9.972618  10.040521   8.791754
    26  H   10.981217   9.697190  10.400813  10.646274   8.594272
    27  H   10.819324   9.358139  10.334884  10.286596   8.689586
    28  H    7.459754   6.272845   6.655960   6.915520   4.943209
    29  H   11.547343  10.292993  10.441825  10.576041   8.203569
    30  H   10.705147   9.673683   9.141495   9.361561   6.618013
    31  O    8.812490   8.091636   6.821186   6.973077   4.354210
    32  H    9.311774   8.739250   7.167499   7.451087   4.628153
    33  H    9.023031   8.212670   7.116142   7.030529   4.886043
    34  C    7.426296   7.864867   5.974734   7.626665   4.734419
    35  H    8.338898   8.677805   7.055348   8.669407   5.724307
    36  H    6.371813   6.768421   5.144462   6.767276   4.202751
    37  H    7.675600   8.351610   6.244881   7.972491   5.353290
    38  C    7.766434   8.067514   5.909596   7.451544   4.083526
    39  H    7.167806   7.570583   5.106458   6.639310   3.380171
    40  H    8.904729   9.260469   6.976727   8.519586   5.110233
    41  C    7.860435   7.788551   6.068332   7.380521   3.766942
    42  H    8.647338   8.511061   7.045543   8.355264   4.832884
    43  H    6.881331   6.697418   5.237601   6.476875   3.037398
    44  C    8.560085   8.362186   6.532636   7.640443   3.874175
    45  O    8.265180   7.868646   6.225690   7.073549   3.430123
    46  N    9.751185   9.641272   7.626637   8.768047   5.008702
    47  H   10.364630  10.188861   8.160898   9.173481   5.473098
    48  H   10.148333  10.164669   8.066258   9.340963   5.604695
    49  Zn   7.613218   6.844160   5.844627   6.248020   3.274950
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554758   0.000000
    23  H    5.776253   4.367848   0.000000
    24  H    6.585988   5.236184   1.787273   0.000000
    25  H    7.474244   6.098324   1.768638   1.767405   0.000000
    26  H    8.253712   6.281533   3.094529   2.533896   2.492554
    27  H    7.635099   5.591459   2.536292   3.095246   2.492983
    28  H    4.788842   3.000688   2.745990   2.661876   4.008335
    29  H    8.325360   5.867932   4.722129   4.763675   5.008706
    30  H    7.622014   5.165654   5.957434   5.976408   6.770141
    31  O    6.098012   4.275230   7.358157   7.576410   8.702564
    32  H    6.880977   5.200080   8.219949   8.313961   9.501865
    33  H    6.045621   4.218951   7.537126   7.968746   8.953849
    34  C    8.209607   8.087201   9.231096   8.176441   9.942089
    35  H    8.992803   8.692036   9.289730   8.042033   9.788562
    36  H    7.269582   7.352736   8.451059   7.476533   9.225061
    37  H    8.915541   9.003931  10.329216   9.298921  11.060941
    38  C    7.976730   7.554419   9.144812   8.225545   9.978387
    39  H    7.483191   7.261075   9.402725   8.683566  10.412796
    40  H    9.117151   8.575903  10.126157   9.141107  10.881666
    41  C    7.283812   6.421458   7.726016   6.809349   8.532079
    42  H    8.034809   7.028681   7.674386   6.534202   8.245934
    43  H    6.216539   5.480093   6.830155   6.015928   7.747421
    44  C    7.433865   6.224336   7.941350   7.222576   8.841201
    45  O    6.602242   5.172878   7.276456   6.821137   8.338680
    46  N    8.702484   7.427575   9.096624   8.319405   9.900956
    47  H    9.045985   7.613039   9.449572   8.788469  10.286272
    48  H    9.428649   8.280297   9.750221   8.833684  10.455506
    49  Zn   5.115312   3.298711   5.825288   5.795516   7.126688
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.763375   0.000000
    28  H    3.782862   3.844664   0.000000
    29  H    2.929784   2.862876   4.222148   0.000000
    30  H    4.966101   4.945310   4.252417   2.557664   0.000000
    31  O    7.593492   7.381487   5.018061   5.765806   3.437509
    32  H    8.262326   8.171714   5.789220   6.350672   3.877319
    33  H    7.935649   7.510812   5.421849   5.981404   3.764504
    34  C    9.499959  10.412470   6.935314   9.834114   8.647556
    35  H    9.259042  10.349710   7.136081   9.783884   8.811586
    36  H    9.050776   9.863378   6.288482   9.581612   8.545431
    37  H   10.669711  11.569762   8.043541  10.976399   9.699515
    38  C    9.253122  10.071313   6.602554   9.128087   7.630149
    39  H    9.784621  10.422786   6.802281   9.482733   7.795371
    40  H    9.956879  10.859244   7.559183   9.676905   8.082171
    41  C    7.648178   8.466790   5.142611   7.463142   6.069741
    42  H    7.236689   8.270030   5.265465   7.274581   6.168584
    43  H    7.135354   7.828022   4.274795   7.152831   5.922879
    44  C    7.663713   8.338539   5.241655   6.897737   5.110169
    45  O    7.183173   7.614065   4.550812   6.140963   4.171000
    46  N    8.499080   9.253960   6.435750   7.508600   5.597627
    47  H    8.741516   9.399772   6.805893   7.414204   5.310767
    48  H    9.066404   9.952537   7.132420   8.260506   6.484861
    49  Zn   6.227442   6.257799   3.216689   5.130068   3.346085
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977067   0.000000
    33  H    0.976415   1.615059   0.000000
    34  C    7.643479   7.580045   8.518487   0.000000
    35  H    8.262638   8.206386   9.173348   1.229742   0.000000
    36  H    7.527642   7.610121   8.341133   1.206419   1.972956
    37  H    8.464693   8.329642   9.322233   1.172364   1.900795
    38  C    6.404317   6.222053   7.306498   1.555542   2.322536
    39  H    6.042344   5.833436   6.877587   2.290119   3.338381
    40  H    6.926734   6.590560   7.854272   2.270445   2.676269
    41  C    5.317787   5.268904   6.249462   2.627469   2.975136
    42  H    6.040586   6.011542   6.985030   2.872184   2.706163
    43  H    5.113769   5.265582   5.971984   2.881272   3.359608
    44  C    4.162964   3.956266   5.131161   3.985292   4.375017
    45  O    2.909094   2.842213   3.871823   4.950046   5.440110
    46  N    4.755531   4.298530   5.714880   4.536234   4.798318
    47  H    4.417646   3.814644   5.332923   5.527290   5.811897
    48  H    5.764663   5.291590   6.722627   4.206982   4.333179
    49  Zn   2.067779   2.684387   2.781099   6.189281   6.719200
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.970818   0.000000
    38  C    2.298438   2.211668   0.000000
    39  H    2.714310   2.615066   1.192536   0.000000
    40  H    3.310535   2.538606   1.220985   1.919968   0.000000
    41  C    2.890137   3.646056   1.671785   2.336001   2.425780
    42  H    3.231537   3.942451   2.334005   3.302294   2.786342
    43  H    2.635827   3.956745   2.332238   2.691502   3.371056
    44  C    4.311665   4.854811   2.657869   2.912958   3.010342
    45  O    5.031747   5.843223   3.692970   3.667868   4.204584
    46  N    5.147199   5.231381   3.105917   3.420079   2.903063
    47  H    6.115489   6.181004   4.058251   4.216483   3.798496
    48  H    5.016977   4.785661   2.874967   3.391598   2.318271
    49  Zn   5.905422   7.148302   5.205230   5.052423   5.962394
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.172383   0.000000
    43  H    1.163583   1.893751   0.000000
    44  C    1.517266   2.196371   2.183874   0.000000
    45  O    2.467898   3.186605   2.581463   1.293896   0.000000
    46  N    2.460421   2.815994   3.405677   1.344094   2.272355
    47  H    3.400469   3.757496   4.235947   2.057997   2.502816
    48  H    2.632497   2.768921   3.744817   2.059976   3.197565
    49  Zn   3.890767   4.532064   3.404864   3.181841   1.982024
                   46         47         48         49
    46  N    0.000000
    47  H    1.016327   0.000000
    48  H    1.015154   1.743541   0.000000
    49  Zn   4.237143   4.335037   5.161750   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.472597   -4.457320    1.018696
      2          6           0        3.545209   -3.562460   -0.251942
      3          6           0        2.277020   -2.801204   -0.526013
      4          6           0        2.003926   -1.446734   -0.641544
      5          7           0        1.037419   -3.432300   -0.715540
      6          6           0        0.074581   -2.492932   -0.929693
      7          7           0        0.627980   -1.261512   -0.893374
      8          6           0       -4.178958   -1.884998    2.817310
      9          6           0       -4.874188   -0.821305    1.939318
     10          6           0       -3.953209   -0.213660    0.914539
     11          6           0       -2.602980   -0.390618    0.661605
     12          7           0       -4.370659    0.735011   -0.034261
     13          6           0       -3.312182    1.103121   -0.811696
     14          7           0       -2.209931    0.435119   -0.413583
     15          1           0        3.243030   -3.865676    1.914750
     16          1           0        4.437681   -4.949185    1.179850
     17          1           0        2.719651   -5.253670    0.923849
     18          1           0        4.359059   -2.834643   -0.144155
     19          1           0        3.794763   -4.184653   -1.125198
     20          1           0        2.693944   -0.620058   -0.576317
     21          1           0        0.883739   -4.435412   -0.691315
     22          1           0       -0.965212   -2.721568   -1.104727
     23          1           0       -3.806034   -2.722043    2.213077
     24          1           0       -3.343923   -1.453588    3.384325
     25          1           0       -4.891540   -2.292535    3.541716
     26          1           0       -5.276557   -0.024408    2.582452
     27          1           0       -5.735885   -1.275659    1.427949
     28          1           0       -1.907058   -1.025896    1.184760
     29          1           0       -5.316371    1.091860   -0.126052
     30          1           0       -3.368672    1.822424   -1.614134
     31          8           0       -0.417809    0.984104   -3.165294
     32          1           0        0.025605    1.792723   -3.488062
     33          1           0       -0.727310    0.425830   -3.904162
     34          6           0        3.941503    2.236782    2.986939
     35          1           0        3.419792    2.865464    3.906091
     36          1           0        3.690764    1.066899    3.141699
     37          1           0        5.088360    2.455599    3.093127
     38          6           0        3.494921    2.749020    1.587693
     39          1           0        4.065873    2.192912    0.700620
     40          1           0        3.795609    3.927346    1.478420
     41          6           0        1.856348    2.471879    1.405657
     42          1           0        1.277410    3.027091    2.260673
     43          1           0        1.644790    1.331680    1.501130
     44          6           0        1.324542    2.946599    0.066284
     45          8           0        0.697847    2.163938   -0.751556
     46          7           0        1.501080    4.235073   -0.273212
     47          1           0        1.136963    4.595335   -1.151022
     48          1           0        2.015755    4.869178    0.329745
     49         30           0       -0.323684    0.513785   -1.153914
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1996895      0.1586008      0.1201937
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1910.4828417405 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47276.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000085    0.000493    0.000180 Ang=  -0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.04971351     A.U. after   10 cycles
            NFock= 10  Conv=0.62D-08     -V/T= 1.9603
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47276.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000539519   -0.000436133    0.000689689
      3        6           0.000165416    0.000418320    0.000404091
      4        6          -0.000148566    0.000644999   -0.000365837
      5        7           0.000029434   -0.000235493    0.000286656
      6        6           0.000790915   -0.000005925   -0.000614556
      7        7          -0.000819526   -0.000037302    0.000609317
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000020047    0.000334690   -0.000150465
     10        6          -0.000069512   -0.000415142    0.000016940
     11        6          -0.000073918   -0.000684213    0.000121143
     12        7           0.000053999    0.000028410    0.000081058
     13        6           0.000100248   -0.000222665    0.000511046
     14        7          -0.000214428    0.001107536   -0.000470059
     15        1          -0.000136957    0.000864174   -0.001069866
     16        1          -0.000035463   -0.000179785   -0.000385700
     17        1          -0.000201346   -0.001369707   -0.000111184
     18        1           0.000128268    0.001324308    0.000032981
     19        1           0.000097151   -0.000801625    0.000939534
     20        1           0.000262396    0.000623913    0.000220891
     21        1          -0.000114140   -0.000541681   -0.000052890
     22        1          -0.000135500   -0.000253105    0.000044437
     23        1           0.000042084   -0.000399274    0.000235928
     24        1           0.000083654    0.000445340   -0.000269555
     25        1          -0.000059834   -0.000111125   -0.000272404
     26        1          -0.000129438    0.000369863   -0.000264032
     27        1          -0.000087466   -0.000338700    0.000293299
     28        1           0.000099206   -0.000047346   -0.000380505
     29        1           0.000012268    0.000058496    0.000058874
     30        1          -0.000000715    0.000386408    0.000450325
     31        8          -0.000411124    0.000008652   -0.000063596
     32        1           0.000101764   -0.000069663    0.000025377
     33        1           0.000096121    0.000002011   -0.000043697
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.032961555    0.033003676   -0.037075415
     36        1          -0.003782502   -0.052094038   -0.014261499
     37        1           0.034001670    0.023411887   -0.000163764
     38        6           0.004097577   -0.009544735   -0.028856715
     39        1           0.029793746   -0.020786399    0.029394187
     40        1           0.007672902    0.053974014    0.012975917
     41        6          -0.009103352   -0.002535075    0.024996550
     42        1          -0.027249625    0.018161321   -0.021245569
     43        1          -0.000669841   -0.037421497   -0.007452243
     44        6           0.002380425    0.001085979    0.001719416
     45        8          -0.000638343    0.000076800    0.000614156
     46        7          -0.000959218   -0.000759143   -0.000139810
     47        1          -0.000689181   -0.000047724    0.001140791
     48        1           0.000593641    0.000719150   -0.000804550
     49       30           0.000136272   -0.000324599    0.000340133
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.053974014 RMS     0.011120056

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.059468443 RMS     0.008652869
 Search for a local minimum.
 Step number  77 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   77   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.00981831 RMS(Int)=  0.00001710
 Iteration  2 RMS(Cart)=  0.00004193 RMS(Int)=  0.00000195
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000195
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607  -0.00074   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00043   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00076   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00035   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00005   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00004   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872   0.00258   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00691   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.03910   0.00000   0.00000   0.00000   4.72042
    R1        2.94007  -0.00257   0.00000  -0.00215  -0.00215   2.93792
    R2        2.07496  -0.00131   0.00000  -0.00110  -0.00110   2.07386
    R3        2.06948  -0.00012   0.00000  -0.00010  -0.00010   2.06938
    R4        2.07878  -0.00129   0.00000  -0.00108  -0.00108   2.07770
    R5        2.84272  -0.00054   0.00000  -0.00045  -0.00045   2.84228
    R6        2.07327  -0.00116   0.00000  -0.00098  -0.00098   2.07229
    R7        2.08040  -0.00116   0.00000  -0.00097  -0.00097   2.07942
    R8        2.62020  -0.00118   0.00000  -0.00095  -0.00095   2.61925
    R9        2.65291  -0.00016   0.00000  -0.00015  -0.00015   2.65275
   R10        2.66643  -0.00064   0.00000  -0.00052  -0.00052   2.66591
   R11        2.03860  -0.00068   0.00000  -0.00058  -0.00058   2.03803
   R12        2.57401   0.00017   0.00000   0.00011   0.00011   2.57412
   R13        1.91827  -0.00053   0.00000  -0.00045  -0.00045   1.91782
   R14        2.55216  -0.00052   0.00000  -0.00044  -0.00044   2.55172
   R15        2.03888  -0.00024   0.00000  -0.00020  -0.00020   2.03867
   R16        3.83816  -0.00039   0.00000  -0.00030  -0.00030   3.83785
   R17        2.91879  -0.00051   0.00000  -0.00043  -0.00043   2.91836
   R18        2.07424  -0.00041   0.00000  -0.00034  -0.00034   2.07390
   R19        2.07432  -0.00047   0.00000  -0.00039  -0.00039   2.07393
   R20        2.06890  -0.00026   0.00000  -0.00022  -0.00022   2.06868
   R21        2.84566  -0.00012   0.00000  -0.00009  -0.00009   2.84557
   R22        2.07919  -0.00044   0.00000  -0.00037  -0.00037   2.07881
   R23        2.07909  -0.00040   0.00000  -0.00034  -0.00034   2.07875
   R24        2.61740   0.00026   0.00000   0.00024   0.00024   2.61764
   R25        2.65536  -0.00061   0.00000  -0.00052  -0.00052   2.65484
   R26        2.66737  -0.00028   0.00000  -0.00022  -0.00022   2.66715
   R27        2.03668  -0.00033   0.00000  -0.00027  -0.00027   2.03641
   R28        2.57744  -0.00040   0.00000  -0.00035  -0.00035   2.57709
   R29        1.91799  -0.00001   0.00000  -0.00001  -0.00001   1.91798
   R30        2.54915  -0.00016   0.00000  -0.00014  -0.00014   2.54902
   R31        2.03924  -0.00058   0.00000  -0.00049  -0.00049   2.03875
   R32        3.83209   0.00014   0.00000   0.00013   0.00013   3.83223
   R33        1.84639   0.00002   0.00000   0.00001   0.00001   1.84640
   R34        1.84516   0.00004   0.00000   0.00003   0.00003   1.84519
   R35        3.90754   0.00009   0.00000   0.00007   0.00007   3.90761
   R36        2.32388  -0.05947   0.00000  -0.05000  -0.05000   2.27388
   R37        2.27980  -0.05401   0.00000  -0.04541  -0.04541   2.23439
   R38        2.21545  -0.04043   0.00000  -0.03399  -0.03399   2.18146
   R39        2.93955  -0.01087   0.00000  -0.00913  -0.00913   2.93042
   R40        2.25357  -0.04671   0.00000  -0.03927  -0.03927   2.21430
   R41        2.30733  -0.05578   0.00000  -0.04690  -0.04690   2.26043
   R42        3.15922  -0.04108   0.00000  -0.03451  -0.03451   3.12471
   R43        2.21548  -0.03897   0.00000  -0.03276  -0.03276   2.18272
   R44        2.19885  -0.03806   0.00000  -0.03200  -0.03200   2.16686
   R45        2.86722  -0.00226   0.00000  -0.00190  -0.00190   2.86532
   R46        2.44511  -0.00072   0.00000  -0.00055  -0.00055   2.44456
   R47        2.53997  -0.00005   0.00000  -0.00005  -0.00005   2.53992
   R48        3.74548  -0.00028   0.00000  -0.00018  -0.00018   3.74531
   R49        1.92058  -0.00129   0.00000  -0.00109  -0.00109   1.91949
   R50        1.91836  -0.00116   0.00000  -0.00098  -0.00098   1.91739
    A1        1.94585  -0.00011   0.00000  -0.00010  -0.00010   1.94575
    A2        1.91494  -0.00040   0.00000  -0.00034  -0.00034   1.91460
    A3        1.95833  -0.00023   0.00000  -0.00020  -0.00020   1.95813
    A4        1.88196   0.00040   0.00000   0.00033   0.00033   1.88230
    A5        1.89371  -0.00005   0.00000  -0.00004  -0.00004   1.89366
    A6        1.86579   0.00046   0.00000   0.00038   0.00038   1.86618
    A7        1.98288  -0.00133   0.00000  -0.00112  -0.00112   1.98176
    A8        1.91340   0.00012   0.00000   0.00012   0.00012   1.91352
    A9        1.91064   0.00021   0.00000   0.00016   0.00016   1.91080
   A10        1.88342   0.00082   0.00000   0.00069   0.00069   1.88411
   A11        1.90984   0.00060   0.00000   0.00051   0.00051   1.91035
   A12        1.85949  -0.00036   0.00000  -0.00030  -0.00030   1.85919
   A13        2.31253  -0.00054   0.00000  -0.00040  -0.00040   2.31214
   A14        2.14302   0.00070   0.00000   0.00053   0.00053   2.14355
   A15        1.82759  -0.00016   0.00000  -0.00013  -0.00013   1.82746
   A16        1.91258   0.00029   0.00000   0.00022   0.00022   1.91280
   A17        2.23643  -0.00025   0.00000  -0.00020  -0.00020   2.23623
   A18        2.13404  -0.00003   0.00000  -0.00002  -0.00002   2.13402
   A19        1.91279   0.00014   0.00000   0.00012   0.00012   1.91292
   A20        2.18302  -0.00022   0.00000  -0.00019  -0.00019   2.18284
   A21        2.18736   0.00008   0.00000   0.00006   0.00006   2.18742
   A22        1.91234  -0.00056   0.00000  -0.00044  -0.00045   1.91189
   A23        2.16591   0.00044   0.00000   0.00036   0.00036   2.16626
   A24        2.20493   0.00012   0.00000   0.00009   0.00009   2.20502
   A25        1.85948   0.00028   0.00000   0.00023   0.00023   1.85970
   A26        2.20749   0.00013   0.00000   0.00024   0.00024   2.20774
   A27        2.21621  -0.00041   0.00000  -0.00047  -0.00047   2.21574
   A28        1.94462   0.00014   0.00000   0.00012   0.00012   1.94474
   A29        1.94484   0.00020   0.00000   0.00017   0.00017   1.94501
   A30        1.91719  -0.00021   0.00000  -0.00018  -0.00018   1.91701
   A31        1.90245  -0.00025   0.00000  -0.00021  -0.00021   1.90224
   A32        1.87707   0.00005   0.00000   0.00004   0.00004   1.87711
   A33        1.87511   0.00007   0.00000   0.00006   0.00006   1.87517
   A34        1.97082   0.00050   0.00000   0.00045   0.00045   1.97128
   A35        1.90830  -0.00003   0.00000  -0.00002  -0.00002   1.90827
   A36        1.90958  -0.00021   0.00000  -0.00019  -0.00019   1.90939
   A37        1.90624  -0.00018   0.00000  -0.00016  -0.00016   1.90608
   A38        1.90641  -0.00007   0.00000  -0.00007  -0.00007   1.90634
   A39        1.85914  -0.00004   0.00000  -0.00003  -0.00003   1.85911
   A40        2.30357   0.00078   0.00000   0.00070   0.00070   2.30427
   A41        2.15346  -0.00082   0.00000  -0.00073  -0.00073   2.15272
   A42        1.82612   0.00004   0.00000   0.00004   0.00004   1.82616
   A43        1.91327   0.00001   0.00000   0.00000   0.00000   1.91327
   A44        2.23462   0.00017   0.00000   0.00015   0.00015   2.23477
   A45        2.13503  -0.00018   0.00000  -0.00014  -0.00014   2.13489
   A46        1.91403  -0.00013   0.00000  -0.00010  -0.00010   1.91393
   A47        2.18371  -0.00001   0.00000  -0.00001  -0.00001   2.18370
   A48        2.18544   0.00014   0.00000   0.00012   0.00012   2.18556
   A49        1.90949   0.00041   0.00000   0.00035   0.00035   1.90984
   A50        2.16896  -0.00027   0.00000  -0.00023  -0.00023   2.16873
   A51        2.20473  -0.00014   0.00000  -0.00012  -0.00012   2.20461
   A52        1.86185  -0.00033   0.00000  -0.00028  -0.00028   1.86157
   A53        2.16494   0.00033   0.00000   0.00035   0.00035   2.16529
   A54        2.25635   0.00000   0.00000  -0.00006  -0.00006   2.25628
   A55        1.94664   0.00001   0.00000   0.00001   0.00001   1.94666
   A56        2.08164  -0.00005   0.00000  -0.00005  -0.00005   2.08160
   A57        2.24012   0.00006   0.00000   0.00005   0.00005   2.24017
   A58        1.88777  -0.00044   0.00000  -0.00037  -0.00037   1.88740
   A59        1.82543   0.00051   0.00000   0.00043   0.00043   1.82587
   A60        1.96296  -0.00419   0.00000  -0.00352  -0.00352   1.95944
   A61        1.95270  -0.00766   0.00000  -0.00644  -0.00644   1.94626
   A62        1.95525   0.00202   0.00000   0.00170   0.00170   1.95694
   A63        1.87639   0.00939   0.00000   0.00789   0.00789   1.88428
   A64        1.95854  -0.00441   0.00000  -0.00371  -0.00371   1.95483
   A65        1.90455   0.00024   0.00000   0.00016   0.00017   1.90473
   A66        1.90154   0.00986   0.00000   0.00836   0.00837   1.90991
   A67        1.83957   0.00274   0.00000   0.00231   0.00230   1.84188
   A68        1.88700  -0.00144   0.00000  -0.00123  -0.00123   1.88577
   A69        1.97318  -0.00763   0.00000  -0.00643  -0.00644   1.96674
   A70        1.90295  -0.00236   0.00000  -0.00198  -0.00198   1.90097
   A71        1.90892  -0.00271   0.00000  -0.00223  -0.00224   1.90668
   A72        1.96903   0.00318   0.00000   0.00258   0.00258   1.97161
   A73        1.89066   0.00031   0.00000   0.00025   0.00024   1.89090
   A74        1.89920   0.00067   0.00000   0.00057   0.00058   1.89978
   A75        1.89156   0.00087   0.00000   0.00077   0.00077   1.89234
   A76        2.13942   0.00025   0.00000   0.00047   0.00047   2.13989
   A77        2.06788  -0.00074   0.00000  -0.00074  -0.00074   2.06714
   A78        2.07581   0.00050   0.00000   0.00028   0.00028   2.07609
   A79        2.10704   0.00004   0.00000   0.00004   0.00004   2.10707
   A80        2.11222   0.00033   0.00000   0.00028   0.00028   2.11250
   A81        2.06374  -0.00038   0.00000  -0.00032  -0.00032   2.06343
   A82        1.93381  -0.00033   0.00000  -0.00036  -0.00036   1.93345
   A83        1.92295   0.00022   0.00000   0.00017   0.00017   1.92312
   A84        2.04900  -0.00020   0.00000  -0.00005  -0.00005   2.04895
   A85        1.89822   0.00005   0.00000   0.00007   0.00007   1.89829
   A86        2.02371   0.00065   0.00000   0.00056   0.00056   2.02428
   A87        1.60236  -0.00035   0.00000  -0.00038  -0.00038   1.60199
   A88        2.78620   0.00091   0.00000   0.00096   0.00096   2.78716
   A89        3.55901  -0.00043   0.00000  -0.00071  -0.00071   3.55831
    D1       -1.01897   0.00007   0.00000   0.00005   0.00005  -1.01892
    D2        1.08966   0.00031   0.00000   0.00026   0.00026   1.08992
    D3        3.12354   0.00007   0.00000   0.00006   0.00006   3.12359
    D4       -3.10258  -0.00009   0.00000  -0.00008  -0.00008  -3.10266
    D5       -0.99395   0.00015   0.00000   0.00013   0.00013  -0.99383
    D6        1.03992  -0.00010   0.00000  -0.00008  -0.00008   1.03985
    D7        1.10930  -0.00025   0.00000  -0.00022  -0.00022   1.10908
    D8       -3.06526  -0.00001   0.00000  -0.00001  -0.00001  -3.06527
    D9       -1.03138  -0.00025   0.00000  -0.00021  -0.00021  -1.03159
   D10        2.11565  -0.00002   0.00000   0.00002   0.00001   2.11566
   D11       -1.01506   0.00007   0.00000   0.00009   0.00009  -1.01497
   D12       -0.00974   0.00011   0.00000   0.00010   0.00010  -0.00964
   D13       -3.14045   0.00020   0.00000   0.00018   0.00018  -3.14027
   D14       -2.02642  -0.00023   0.00000  -0.00018  -0.00018  -2.02660
   D15        1.12606  -0.00014   0.00000  -0.00011  -0.00011   1.12595
   D16       -3.13043   0.00015   0.00000   0.00012   0.00012  -3.13031
   D17        0.02892  -0.00006   0.00000  -0.00005  -0.00005   0.02888
   D18        0.00170   0.00008   0.00000   0.00006   0.00006   0.00176
   D19       -3.12213  -0.00013   0.00000  -0.00010  -0.00010  -3.12224
   D20        3.13048  -0.00005   0.00000  -0.00003  -0.00003   3.13044
   D21       -0.00589  -0.00006   0.00000  -0.00005  -0.00005  -0.00594
   D22       -0.00282   0.00002   0.00000   0.00002   0.00002  -0.00280
   D23       -3.13918   0.00001   0.00000   0.00001   0.00001  -3.13917
   D24        0.00000  -0.00015   0.00000  -0.00012  -0.00012  -0.00011
   D25       -3.13893  -0.00015   0.00000  -0.00010  -0.00010  -3.13903
   D26        3.12508   0.00004   0.00000   0.00003   0.00003   3.12511
   D27       -0.01385   0.00004   0.00000   0.00005   0.00005  -0.01381
   D28        0.00296  -0.00013   0.00000  -0.00010  -0.00010   0.00286
   D29        3.13942   0.00004   0.00000   0.00002   0.00002   3.13944
   D30        3.13931  -0.00011   0.00000  -0.00009  -0.00009   3.13922
   D31       -0.00742   0.00005   0.00000   0.00003   0.00003  -0.00738
   D32       -0.00180   0.00017   0.00000   0.00013   0.00013  -0.00167
   D33        3.13711   0.00017   0.00000   0.00012   0.00012   3.13723
   D34       -3.13812   0.00000   0.00000   0.00000   0.00000  -3.13812
   D35        0.00079   0.00000   0.00000  -0.00001  -0.00001   0.00078
   D36       -2.55422  -0.00017   0.00000  -0.00018  -0.00018  -2.55439
   D37        1.62752  -0.00016   0.00000  -0.00014  -0.00014   1.62738
   D38       -0.17365   0.00024   0.00000   0.00024   0.00024  -0.17341
   D39        0.59057  -0.00017   0.00000  -0.00016  -0.00016   0.59041
   D40       -1.51088  -0.00016   0.00000  -0.00012  -0.00012  -1.51100
   D41        2.97114   0.00025   0.00000   0.00026   0.00026   2.97139
   D42       -1.06303   0.00004   0.00000   0.00004   0.00004  -1.06300
   D43        3.09410  -0.00005   0.00000  -0.00005  -0.00005   3.09406
   D44        1.06415   0.00013   0.00000   0.00011   0.00011   1.06427
   D45        1.06604  -0.00005   0.00000  -0.00004  -0.00004   1.06600
   D46       -1.06001  -0.00014   0.00000  -0.00012  -0.00012  -1.06013
   D47       -3.08996   0.00005   0.00000   0.00004   0.00004  -3.08992
   D48       -3.14124   0.00002   0.00000   0.00002   0.00002  -3.14121
   D49        1.01590  -0.00007   0.00000  -0.00006  -0.00006   1.01584
   D50       -1.01405   0.00012   0.00000   0.00010   0.00010  -1.01395
   D51       -0.05791  -0.00003   0.00000  -0.00004  -0.00004  -0.05795
   D52        3.09398  -0.00017   0.00000  -0.00016  -0.00016   3.09382
   D53        2.06929   0.00014   0.00000   0.00012   0.00012   2.06942
   D54       -1.06200   0.00000   0.00000   0.00000   0.00000  -1.06201
   D55       -2.18688  -0.00005   0.00000  -0.00005  -0.00005  -2.18693
   D56        0.96501  -0.00019   0.00000  -0.00017  -0.00017   0.96484
   D57       -3.12970  -0.00036   0.00000  -0.00032  -0.00032  -3.13002
   D58       -0.01262  -0.00003   0.00000  -0.00003  -0.00003  -0.01265
   D59        0.00301  -0.00024   0.00000  -0.00022  -0.00022   0.00279
   D60        3.12009   0.00008   0.00000   0.00007   0.00007   3.12016
   D61        3.13213   0.00026   0.00000   0.00024   0.00024   3.13238
   D62       -0.00898   0.00012   0.00000   0.00011   0.00011  -0.00887
   D63       -0.00155   0.00015   0.00000   0.00014   0.00014  -0.00141
   D64        3.14053   0.00001   0.00000   0.00001   0.00001   3.14053
   D65       -0.00342   0.00025   0.00000   0.00022   0.00022  -0.00319
   D66       -3.13588   0.00018   0.00000   0.00018   0.00018  -3.13569
   D67       -3.12216  -0.00006   0.00000  -0.00006  -0.00006  -3.12221
   D68        0.02857  -0.00013   0.00000  -0.00010  -0.00010   0.02847
   D69       -0.00054   0.00000   0.00000  -0.00001  -0.00001  -0.00055
   D70       -3.13860  -0.00014   0.00000  -0.00013  -0.00013  -3.13873
   D71        3.14056   0.00015   0.00000   0.00013   0.00013   3.14069
   D72        0.00251   0.00001   0.00000   0.00001   0.00001   0.00252
   D73        0.00238  -0.00015   0.00000  -0.00013  -0.00013   0.00225
   D74        3.13420  -0.00007   0.00000  -0.00008  -0.00008   3.13412
   D75        3.14035  -0.00001   0.00000  -0.00001  -0.00001   3.14034
   D76       -0.01102   0.00006   0.00000   0.00004   0.00004  -0.01098
   D77        0.50654  -0.00010   0.00000  -0.00006  -0.00006   0.50648
   D78        2.62264   0.00000   0.00000  -0.00002  -0.00002   2.62261
   D79       -1.88598  -0.00011   0.00000  -0.00019  -0.00019  -1.88617
   D80       -2.62375  -0.00018   0.00000  -0.00011  -0.00011  -2.62386
   D81       -0.50765  -0.00009   0.00000  -0.00007  -0.00007  -0.50773
   D82        1.26691  -0.00019   0.00000  -0.00024  -0.00024   1.26668
   D83       -2.05960  -0.00004   0.00000  -0.00009  -0.00009  -2.05969
   D84        2.10085   0.00021   0.00000   0.00020   0.00020   2.10105
   D85        0.03725  -0.00036   0.00000  -0.00027  -0.00027   0.03698
   D86        0.88148   0.00007   0.00000   0.00000   0.00000   0.88148
   D87       -1.24126   0.00031   0.00000   0.00029   0.00029  -1.24096
   D88        2.97833  -0.00025   0.00000  -0.00018  -0.00018   2.97815
   D89        3.06525   0.00171   0.00000   0.00143   0.00143   3.06669
   D90        1.03304   0.00080   0.00000   0.00067   0.00068   1.03372
   D91       -1.12887   0.00371   0.00000   0.00313   0.00312  -1.12575
   D92       -1.08713  -0.00045   0.00000  -0.00039  -0.00039  -1.08752
   D93       -3.11934  -0.00136   0.00000  -0.00115  -0.00114  -3.12049
   D94        1.00193   0.00155   0.00000   0.00131   0.00130   1.00323
   D95        1.06508  -0.00228   0.00000  -0.00192  -0.00192   1.06316
   D96       -0.96713  -0.00319   0.00000  -0.00268  -0.00267  -0.96981
   D97       -3.12905  -0.00028   0.00000  -0.00023  -0.00023  -3.12927
   D98        1.02491  -0.00029   0.00000  -0.00025  -0.00026   1.02466
   D99       -1.03956   0.00229   0.00000   0.00191   0.00190  -1.03766
   D100       3.13703   0.00099   0.00000   0.00079   0.00078   3.13781
   D101      -3.12538  -0.00059   0.00000  -0.00048  -0.00048  -3.12586
   D102       1.09333   0.00199   0.00000   0.00168   0.00168   1.09501
   D103      -1.01326   0.00069   0.00000   0.00056   0.00056  -1.01271
   D104      -1.09575  -0.00253   0.00000  -0.00212  -0.00211  -1.09786
   D105       3.12297   0.00006   0.00000   0.00004   0.00004   3.12301
   D106       1.01638  -0.00125   0.00000  -0.00108  -0.00108   1.01530
   D107       2.16527  -0.00030   0.00000  -0.00022  -0.00022   2.16505
   D108      -0.98922   0.00019   0.00000   0.00021   0.00021  -0.98902
   D109      -2.00366  -0.00075   0.00000  -0.00064  -0.00064  -2.00430
   D110       1.12503  -0.00026   0.00000  -0.00021  -0.00021   1.12482
   D111       0.04880   0.00047   0.00000   0.00040   0.00040   0.04920
   D112      -3.10570   0.00096   0.00000   0.00083   0.00083  -3.10487
   D113      -0.73993   0.00027   0.00000   0.00019   0.00019  -0.73974
   D114       1.44395   0.00048   0.00000   0.00047   0.00047   1.44442
   D115      -2.80534   0.00046   0.00000   0.00037   0.00037  -2.80497
   D116       2.54369  -0.00034   0.00000  -0.00030  -0.00030   2.54339
   D117      -1.55562  -0.00013   0.00000  -0.00003  -0.00003  -1.55564
   D118       0.47828  -0.00015   0.00000  -0.00012  -0.00012   0.47815
   D119      -3.11294  -0.00044   0.00000  -0.00038  -0.00038  -3.11332
   D120       0.04949  -0.00039   0.00000  -0.00033  -0.00033   0.04916
   D121       0.01623   0.00003   0.00000   0.00003   0.00003   0.01626
   D122      -3.10452   0.00008   0.00000   0.00008   0.00008  -3.10445
         Item               Value     Threshold  Converged?
 Maximum Force            0.059468     0.000450     NO 
 RMS     Force            0.008449     0.000300     NO 
 Maximum Displacement     0.052945     0.001800     NO 
 RMS     Displacement     0.009833     0.001200     NO 
 Predicted change in Energy=-2.798691D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.084970    2.651317    0.418437
      3          6           0       -2.722675    2.258812   -0.083868
      4          6           0       -2.183728    1.043177   -0.474887
      5          7           0       -1.673431    3.179002   -0.235278
      6          6           0       -0.563238    2.535136   -0.691785
      7          7           0       -0.836435    1.222586   -0.852769
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.913663    1.575611    1.451198
     10          6           0        4.033825    0.957441    0.397054
     11          6           0        2.657121    0.861379    0.277799
     12          7           0        4.535043    0.305458   -0.741974
     13          6           0        3.499235   -0.156671   -1.499152
     14          7           0        2.331375    0.163594   -0.905002
     15          1           0       -3.614272    2.639985    2.574687
     16          1           0       -5.085210    3.531060    2.147449
     17          1           0       -3.509879    4.258412    1.833956
     18          1           0       -4.709194    1.750011    0.441826
     19          1           0       -4.555948    3.339658   -0.299346
     20          1           0       -2.671603    0.082454   -0.520794
     21          1           0       -1.733901    4.171153   -0.030494
     22          1           0        0.378791    3.021271   -0.892049
     23          1           0        3.505741    3.107209    2.157987
     24          1           0        3.455677    1.586713    3.095170
     25          1           0        4.798931    2.716731    3.299265
     26          1           0        5.544427    0.794093    1.900084
     27          1           0        5.597237    2.294827    0.976312
     28          1           0        1.904704    1.221928    0.959807
     29          1           0        5.518780    0.195356   -0.966184
     30          1           0        3.617768   -0.696162   -2.425887
     31          8           0        0.403504   -0.303058   -3.579261
     32          1           0        0.108584   -1.124384   -4.018715
     33          1           0        0.504194    0.428801   -4.217747
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.152080   -4.178574    3.224694
     36          1           0       -2.871295   -2.424412    2.853887
     37          1           0       -3.917519   -4.033962    2.638404
     38          6           0       -2.482030   -3.695614    1.005548
     39          1           0       -3.238438   -3.150095    0.296135
     40          1           0       -2.529091   -4.850304    0.696856
     41          6           0       -0.986339   -3.032168    0.767032
     42          1           0       -0.224664   -3.571268    1.447730
     43          1           0       -1.012885   -1.924381    1.061842
     44          6           0       -0.516354   -3.134221   -0.670936
     45          8           0       -0.163689   -2.100491   -1.364074
     46          7           0       -0.452199   -4.350874   -1.238530
     47          1           0       -0.119026   -4.462005   -2.191630
     48          1           0       -0.751188   -5.179470   -0.735020
     49         30           0        0.434685   -0.216962   -1.513471
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554679   0.000000
     3  C    2.558817   1.504067   0.000000
     4  C    3.735929   2.645537   1.386048   0.000000
     5  N    3.158683   2.553687   1.403777   2.208974   0.000000
     6  C    4.380115   3.694413   2.260329   2.213363   1.362164
     7  N    4.683600   3.769644   2.285361   1.410737   2.215721
     8  C    8.270317   8.480790   7.329461   7.100256   6.488337
     9  C    9.148998   9.121356   7.819005   7.373347   6.986048
    10  C    8.550574   8.293643   6.897474   6.278980   6.156943
    11  C    7.316605   6.977067   5.570084   4.902388   4.938452
    12  N    9.461765   9.008565   7.544745   6.764425   6.859967
    13  C    8.957736   8.311565   6.822738   5.897866   6.283356
    14  N    7.630689   7.007834   5.532416   4.620045   5.057637
    15  H    1.097440   2.207057   2.829868   3.727755   3.457356
    16  H    1.095069   2.182639   3.489837   4.635171   4.176311
    17  H    1.099472   2.217472   2.880302   4.174586   2.969747
    18  H    2.182990   1.096611   2.116953   2.778122   3.422915
    19  H    2.183781   1.100384   2.139053   3.306368   2.887702
    20  H    4.224927   3.078769   2.220370   1.078479   3.265957
    21  H    3.101323   2.835307   2.153502   3.191248   1.014867
    22  H    5.215278   4.666841   3.294479   3.263952   2.160518
    23  H    7.577602   7.800819   6.673744   6.600175   5.705847
    24  H    7.815615   8.072152   6.980690   6.696538   6.319416
    25  H    9.001728   9.339548   8.260135   8.111876   7.389056
    26  H    9.930089   9.918158   8.627076   8.088690   7.895887
    27  H    9.749430   9.704816   8.387265   8.013490   7.423768
    28  H    6.380035   6.181621   4.855618   4.336539   4.249873
    29  H   10.453848  10.009043   8.541541   7.764587   7.820759
    30  H    9.648910   8.867242   7.376866   6.363101   6.914655
    31  O    7.887461   6.697486   5.343589   4.259490   5.255533
    32  H    8.438959   7.178449   5.911435   4.744653   6.000759
    33  H    8.104572   6.891605   5.554330   4.648805   5.307138
    34  C    6.993200   6.652912   6.360390   5.516770   7.363898
    35  H    7.851315   7.632729   7.260309   6.399576   8.144596
    36  H    5.943696   5.759119   5.530378   4.855683   6.509691
    37  H    7.387657   7.046222   6.959699   6.202898   8.082131
    38  C    7.226182   6.572492   6.058046   4.973611   7.032342
    39  H    6.687753   5.864125   5.446713   4.392086   6.541339
    40  H    8.377382   7.666329   7.154477   6.018752   8.128394
    41  C    7.125849   6.482672   5.633237   4.425442   6.328930
    42  H    7.885994   7.394727   6.525005   5.369124   7.106166
    43  H    6.103899   5.548756   4.662096   3.541018   5.306917
    44  C    7.766075   6.884345   5.856390   4.502136   6.433150
    45  O    7.391315   6.413538   5.214486   3.841075   5.605939
    46  N    9.004706   8.060599   7.083520   5.716392   7.693957
    47  H    9.595244   8.552223   7.509396   6.125131   8.039184
    48  H    9.463594   8.588702   7.722616   6.390710   8.424034
    49  Zn   6.618594   5.690921   4.259360   3.085886   4.196487
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350311   0.000000
     8  C    5.702130   6.106463   0.000000
     9  C    5.958986   6.204556   1.544330   0.000000
    10  C    4.980731   5.035057   2.542761   1.505811   0.000000
    11  C    3.756631   3.689660   3.061361   2.641774   1.385194
    12  N    5.564751   5.450338   3.876721   2.562546   1.404880
    13  C    4.939773   4.595454   4.780068   3.702157   2.263323
    14  N    3.748128   3.340541   4.439318   3.770104   2.285581
    15  H    4.470978   4.633881   7.734417   8.667225   8.128125
    16  H    5.431514   5.690558   9.290342  10.212052   9.635570
    17  H    4.246379   4.856133   7.906463   8.848727   8.358742
    18  H    4.369262   4.117331   9.088618   9.677222   8.778984
    19  H    4.091821   4.315443   9.188916   9.790291   8.941148
    20  H    3.238840   2.185851   7.771025   7.978378   6.824281
    21  H    2.117618   3.189925   6.667230   7.288507   6.616449
    22  H    1.078819   2.171079   5.139498   5.305261   4.390951
    23  H    5.000506   5.609898   1.097458   2.197177   2.828650
    24  H    5.602876   5.843033   1.097474   2.197383   2.830207
    25  H    6.686876   7.157458   1.094699   2.175011   3.478982
    26  H    6.859489   6.962557   2.172577   1.100060   2.137217
    27  H    6.386842   6.774022   2.173381   1.100029   2.137381
    28  H    3.247001   3.286226   2.928730   3.069265   2.218062
    29  H    6.522332   6.438698   4.337012   2.848685   2.155060
    30  H    5.561404   5.098649   5.833837   4.676760   3.297955
    31  O    4.162626   3.361368   7.628270   7.012591   5.529843
    32  H    4.991182   4.052720   8.425309   7.765223   6.264226
    33  H    4.243639   3.708161   7.902500   7.272930   5.833879
    34  C    7.251554   6.179919   9.108224   9.386058   8.515992
    35  H    7.933292   6.894139   9.026718   9.283353   8.522888
    36  H    6.518899   5.583955   8.429111   8.864158   8.071781
    37  H    8.092862   7.022298  10.219357  10.529318   9.652027
    38  C    6.736836   5.509085   9.038826   9.092892   8.029792
    39  H    6.360388   5.119564   9.419746   9.493324   8.352715
    40  H    7.767730   6.492027   9.926212   9.861845   8.768789
    41  C    5.770792   4.555124   7.583777   7.517295   6.423076
    42  H    6.479224   5.352345   7.373681   7.272742   6.304590
    43  H    4.812971   3.687855   6.801109   6.893875   5.849455
    44  C    5.669590   4.372332   7.827604   7.494735   6.211798
    45  O    4.701134   3.428828   7.277033   6.871607   5.483763
    46  N    6.908575   5.599992   8.907684   8.435066   7.139871
    47  H    7.169857   5.884029   9.276809   8.663195   7.301908
    48  H    7.717017   6.403707   9.501457   9.083017   7.863818
    49  Zn   3.040570   2.030904   6.034198   5.662493   4.240654
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208070   0.000000
    13  C    2.214302   1.363738   0.000000
    14  N    1.411394   2.214240   1.348881   0.000000
    15  H    6.911549   9.102835   8.661376   7.320619   0.000000
    16  H    8.400386  10.550003  10.029445   8.698450   1.772063
    17  H    7.210642   9.326416   8.929179   7.641313   1.782944
    18  H    7.421535   9.431015   8.647609   7.341681   2.557343
    19  H    7.648748   9.594186   8.862834   7.608510   3.104249
    20  H    5.444242   7.213487   6.252488   5.018364   4.124511
    21  H    5.507333   7.399287   6.947857   5.775098   3.559106
    22  H    3.350294   4.967152   4.495004   3.461080   5.301716
    23  H    3.049429   4.161616   4.901798   4.407484   7.147484
    24  H    3.016850   4.186923   4.914172   4.392118   7.166900
    25  H    4.142335   4.713331   5.741990   5.503018   8.444696
    26  H    3.312532   2.870207   4.079407   4.311582   9.367186
    27  H    3.344694   2.835199   4.066863   4.329822   9.355524
    28  H    1.077619   3.264148   3.238757   2.186237   5.922653
    29  H    3.190638   1.014954   2.118146   3.188151  10.095872
    30  H    3.264766   2.163377   1.078860   2.169581   9.404150
    31  O    4.616450   5.048772   3.732537   3.329581   7.916761
    32  H    5.375716   5.689905   4.333725   4.036693   8.455949
    33  H    5.003214   5.323904   4.087029   3.792519   8.245500
    34  C    7.419191   8.962722   8.256769   7.247288   6.236000
    35  H    7.563975   8.975445   8.392126   7.483994   7.003802
    36  H    6.927918   8.673884   8.042093   6.920607   5.126215
    37  H    8.530106  10.084807   9.336006   8.320089   6.681136
    38  C    6.907002   8.264486   7.387366   6.458525   6.624498
    39  H    7.130910   8.570037   7.588141   6.591363   6.233624
    40  H    7.726301   8.863076   7.949425   7.164443   7.797968
    41  C    5.354797   6.625897   5.790030   4.900593   6.507454
    42  H    5.414959   6.517563   5.849018   5.100772   7.165134
    43  H    4.673770   6.245434   5.481124   4.405926   5.467115
    44  C    5.189977   6.111715   5.067219   4.363477   7.312498
    45  O    4.407425   5.315420   4.148940   3.400319   7.063460
    46  N    6.255774   6.841095   5.768284   5.314127   8.568048
    47  H    6.491801   6.818399   5.666325   5.390365   9.239739
    48  H    7.009581   7.617659   6.624086   6.170852   8.960764
    49  Zn   3.051343   4.204887   3.065177   2.027928   6.424113
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763233   0.000000
    18  H    2.494529   3.109415   0.000000
    19  H    2.510689   2.547420   1.760624   0.000000
    20  H    4.983764   4.866845   2.803420   3.769505   0.000000
    21  H    4.047768   2.576409   3.864891   2.954254   4.223403
    22  H    6.273256   4.907481   5.411369   4.980393   4.251984
    23  H    8.601407   7.116824   8.501315   8.431094   7.381367
    24  H    8.810528   7.566214   8.586735   8.875905   7.271970
    25  H    9.984290   8.576726   9.975167  10.042500   8.794381
    26  H   10.979133   9.694655  10.400819  10.645890   8.594778
    27  H   10.817325   9.355788  10.334652  10.286211   8.689628
    28  H    7.456641   6.269137   6.655136   6.914498   4.942991
    29  H   11.544100  10.289115  10.440829  10.575040   8.203261
    30  H   10.701713   9.669406   9.140342   9.360538   6.617538
    31  O    8.810315   8.088541   6.820845   6.973047   4.354207
    32  H    9.309685   8.736219   7.167256   7.451123   4.628320
    33  H    9.021152   8.209861   7.115943   7.030789   4.886011
    34  C    7.427189   7.863937   5.974215   7.624572   4.729069
    35  H    8.318784   8.657973   7.030740   8.644145   5.696924
    36  H    6.392818   6.790301   5.159624   6.782731   4.208650
    37  H    7.670339   8.341270   6.237471   7.962929   5.336452
    38  C    7.765649   8.062833   5.910404   7.449761   4.079150
    39  H    7.174662   7.571298   5.118143   6.648859   3.382019
    40  H    8.881737   9.231666   6.955721   8.495649   5.082823
    41  C    7.860169   7.788398   6.069155   7.381018   3.768220
    42  H    8.634674   8.499748   7.031278   8.341055   4.817913
    43  H    6.893781   6.712531   5.248646   6.489702   3.046879
    44  C    8.558255   8.359827   6.532525   7.639863   3.874873
    45  O    8.262357   7.865115   6.224891   7.072539   3.430161
    46  N    9.749592   9.638952   7.626691   8.767389   5.009521
    47  H   10.362417  10.185720   8.160507   9.172402   5.473523
    48  H   10.147203  10.162856   8.066505   9.340319   5.605510
    49  Zn   7.610470   6.840601   5.843943   6.247404   3.274764
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.554989   0.000000
    23  H    5.777133   4.368973   0.000000
    24  H    6.586411   5.236707   1.786821   0.000000
    25  H    7.475327   6.098975   1.768425   1.767181   0.000000
    26  H    8.252618   6.280137   3.094069   2.533645   2.491989
    27  H    7.634123   5.590230   2.535878   3.094716   2.492270
    28  H    4.787282   2.999236   2.748316   2.664275   4.010492
    29  H    8.323693   5.866071   4.721405   4.763073   5.006952
    30  H    7.620303   5.163617   5.957356   5.976610   6.769073
    31  O    6.097607   4.274679   7.360014   7.578590   8.703621
    32  H    6.880651   5.199568   8.221843   8.316275   9.502965
    33  H    6.045441   4.218637   7.538776   7.970619   8.954600
    34  C    8.206584   8.081210   9.231059   8.177922   9.943552
    35  H    8.971569   8.671253   9.286088   8.043770   9.791187
    36  H    7.287990   7.365498   8.470520   7.495193   9.244571
    37  H    8.900287   8.983245  10.311737   9.282491  11.044686
    38  C    7.969887   7.543322   9.135640   8.217412   9.969538
    39  H    7.481376   7.251336   9.386389   8.665051  10.394120
    40  H    9.085596   8.540614  10.093370   9.110683  10.850459
    41  C    7.285789   6.423414   7.733401   6.818049   8.539987
    42  H    8.025461   7.021417   7.682607   6.547040   8.258548
    43  H    6.234468   5.496719   6.851016   6.035748   7.766800
    44  C    7.433779   6.224167   7.945786   7.228265   8.845812
    45  O    6.601327   5.171996   7.279408   6.824965   8.341460
    46  N    8.702130   7.426919   9.100804   8.325106   9.905402
    47  H    9.044874   7.611580   9.452571   8.792937  10.289338
    48  H    9.428480   8.279714   9.754998   8.840210  10.460845
    49  Zn   5.114444   3.297794   5.827616   5.798208   7.128508
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.763050   0.000000
    28  H    3.783483   3.845281   0.000000
    29  H    2.928247   2.861333   4.221947   0.000000
    30  H    4.964564   4.943609   4.251657   2.557222   0.000000
    31  O    7.593157   7.380861   5.018199   5.765643   3.437484
    32  H    8.262028   8.171083   5.789379   6.350581   3.877479
    33  H    7.935063   7.509952   5.421951   5.981073   3.764392
    34  C    9.496495  10.408187   6.930387   9.825935   8.636845
    35  H    9.258413  10.344663   7.124087   9.774293   8.794737
    36  H    9.060513   9.874844   6.300278   9.583814   8.542296
    37  H   10.648176  11.547585   8.021243  10.950979   9.673082
    38  C    9.240220  10.057872   6.589973   9.112647   7.614394
    39  H    9.760531  10.400912   6.782842   9.459089   7.774237
    40  H    9.924145  10.824426   7.523276   9.643268   8.049366
    41  C    7.653429   8.471372   5.147098   7.465757   6.070376
    42  H    7.248683   8.278154   5.267542   7.280219   6.167287
    43  H    7.147803   7.842369   4.292085   7.160225   5.925853
    44  C    7.666476   8.340503   5.243747   6.898993   5.110280
    45  O    7.184423   7.614756   4.551609   6.141636   4.171212
    46  N    8.501829   9.255623   6.437686   7.509659   5.597443
    47  H    8.743190   9.400335   6.806918   7.414687   5.310375
    48  H    9.069840   9.954712   7.134711   8.261640   6.484356
    49  Zn   6.227684   6.257799   3.216903   5.130064   3.345767
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977074   0.000000
    33  H    0.976433   1.615087   0.000000
    34  C    7.632567   7.568335   8.508007   0.000000
    35  H    8.236773   8.179587   9.147328   1.203283   0.000000
    36  H    7.523952   7.602790   8.339231   1.182387   1.931800
    37  H    8.440986   8.306165   9.299173   1.154377   1.865858
    38  C    6.391887   6.210131   7.294597   1.550709   2.294934
    39  H    6.032251   5.824430   6.869565   2.266998   3.288525
    40  H    6.896574   6.563263   7.824519   2.247542   2.642598
    41  C    5.316951   5.267055   6.248841   2.616247   2.951830
    42  H    6.028800   5.998359   6.973480   2.853727   2.690976
    43  H    5.116120   5.264005   5.976040   2.861837   3.325218
    44  C    4.161728   3.954443   5.129962   3.974146   4.352264
    45  O    2.908527   2.841485   3.871284   4.938577   5.415618
    46  N    4.753532   4.295829   5.712768   4.525953   4.779085
    47  H    4.415359   3.811792   5.330435   5.516564   5.792254
    48  H    5.762154   5.288250   6.719976   4.198147   4.317827
    49  Zn   2.067818   2.684399   2.781178   6.179611   6.695963
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.931753   0.000000
    38  C    2.276805   2.200302   0.000000
    39  H    2.683934   2.593954   1.171755   0.000000
    40  H    3.264176   2.522649   1.196167   1.885328   0.000000
    41  C    2.877046   3.619039   1.653524   2.303823   2.385504
    42  H    3.208928   3.907553   2.303625   3.253674   2.740462
    43  H    2.629667   3.920814   2.301917   2.653633   3.315588
    44  C    4.298134   4.830030   2.643793   2.888809   2.977735
    45  O    5.022674   5.818022   3.678890   3.648567   4.171813
    46  N    5.129441   5.209559   3.096041   3.400029   2.882470
    47  H    6.097870   6.159627   4.048838   4.200097   3.781869
    48  H    4.996545   4.766323   2.868313   3.371655   2.306416
    49  Zn   5.905604   7.123850   5.191695   5.036841   5.927678
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.155045   0.000000
    43  H    1.146651   1.866130   0.000000
    44  C    1.516263   2.182851   2.170893   0.000000
    45  O    2.467060   3.173822   2.576280   1.293604   0.000000
    46  N    2.458978   2.806342   3.390273   1.344070   2.272273
    47  H    3.398580   3.748268   4.221800   2.057520   2.502716
    48  H    2.631039   2.761872   3.727305   2.059684   3.197026
    49  Zn   3.891707   4.522701   3.412180   3.181940   1.981932
                   46         47         48         49
    46  N    0.000000
    47  H    1.015752   0.000000
    48  H    1.014637   1.742440   0.000000
    49  Zn   4.236907   4.334384   5.161276   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.467755   -4.458803    1.019581
      2          6           0        3.543568   -3.564434   -0.249822
      3          6           0        2.276165   -2.802614   -0.524666
      4          6           0        2.004377   -1.448341   -0.639578
      5          7           0        1.036220   -3.432387   -0.715754
      6          6           0        0.074318   -2.492059   -0.930267
      7          7           0        0.629116   -1.261567   -0.892466
      8          6           0       -4.185022   -1.885811    2.812028
      9          6           0       -4.876809   -0.820542    1.933627
     10          6           0       -3.953331   -0.212857    0.911192
     11          6           0       -2.602746   -0.390350    0.659835
     12          7           0       -4.368943    0.736857   -0.036963
     13          6           0       -3.309353    1.104922   -0.812578
     14          7           0       -2.207894    0.435997   -0.414071
     15          1           0        3.237225   -3.867326    1.914782
     16          1           0        4.432095   -4.951577    1.182053
     17          1           0        2.714349   -5.253736    0.923138
     18          1           0        4.357700   -2.837916   -0.140663
     19          1           0        3.793949   -4.186288   -1.122435
     20          1           0        2.694961   -0.622635   -0.573094
     21          1           0        0.881794   -4.435161   -0.692275
     22          1           0       -0.965475   -2.719336   -1.106414
     23          1           0       -3.811917   -2.722721    2.208051
     24          1           0       -3.350728   -1.456299    3.381170
     25          1           0       -4.899788   -2.292883    3.534363
     26          1           0       -5.279474   -0.023876    2.576523
     27          1           0       -5.737883   -1.273353    1.420229
     28          1           0       -1.907872   -1.026490    1.183036
     29          1           0       -5.314337    1.094324   -0.129590
     30          1           0       -3.364558    1.824834   -1.614213
     31          8           0       -0.412759    0.986755   -3.163664
     32          1           0        0.031511    1.795393   -3.485227
     33          1           0       -0.721986    0.429414   -3.903374
     34          6           0        3.935068    2.236615    2.983719
     35          1           0        3.423579    2.851794    3.882509
     36          1           0        3.694752    1.089412    3.139324
     37          1           0        5.064430    2.450739    3.089926
     38          6           0        3.480930    2.744756    1.590790
     39          1           0        4.041745    2.197515    0.719570
     40          1           0        3.769853    3.900366    1.481694
     41          6           0        1.860299    2.472526    1.407512
     42          1           0        1.290927    3.020245    2.250096
     43          1           0        1.652635    1.348885    1.502993
     44          6           0        1.328544    2.946045    0.068830
     45          8           0        0.701766    2.163470   -0.748566
     46          7           0        1.505883    4.234326   -0.270887
     47          1           0        1.142356    4.594449   -1.148333
     48          1           0        2.020540    4.868135    0.331527
     49         30           0       -0.320856    0.514513   -1.152592
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1998110      0.1587846      0.1202492
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1911.8132400559 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47292.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000139    0.000474    0.000204 Ang=  -0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.06410380     A.U. after   10 cycles
            NFock= 10  Conv=0.59D-08     -V/T= 1.9602
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47292.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000280875   -0.000444345    0.000539273
      3        6           0.000094989    0.000577320    0.000324127
      4        6          -0.000057459    0.000365210   -0.000435493
      5        7           0.000063260   -0.000207300    0.000272451
      6        6           0.000622874    0.000105283   -0.000522488
      7        7          -0.000619817   -0.000272363    0.000491508
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000116305    0.000324764   -0.000169908
     10        6          -0.000168342   -0.000341221    0.000152262
     11        6           0.000054213   -0.000603326    0.000190959
     12        7           0.000100357    0.000006294    0.000020945
     13        6           0.000068872   -0.000292406    0.000370534
     14        7          -0.000188533    0.001070757   -0.000454202
     15        1          -0.000020845    0.000650335   -0.000775723
     16        1          -0.000032138   -0.000133664   -0.000293696
     17        1          -0.000063506   -0.001027948   -0.000058395
     18        1           0.000006375    0.001005174    0.000011811
     19        1           0.000001922   -0.000593933    0.000699626
     20        1           0.000168760    0.000421156    0.000202867
     21        1          -0.000108284   -0.000328777   -0.000018938
     22        1          -0.000085478   -0.000195955    0.000039866
     23        1          -0.000012074   -0.000302437    0.000185390
     24        1           0.000015894    0.000347657   -0.000206638
     25        1          -0.000026009   -0.000074020   -0.000208016
     26        1          -0.000056118    0.000277104   -0.000207524
     27        1          -0.000016248   -0.000268704    0.000228989
     28        1           0.000042097   -0.000004172   -0.000291273
     29        1           0.000009807    0.000052861    0.000050663
     30        1           0.000010762    0.000288795    0.000284965
     31        8          -0.000406521    0.000017642   -0.000070353
     32        1           0.000104040   -0.000056875    0.000025659
     33        1           0.000094112   -0.000010255   -0.000035855
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.027801228    0.028528311   -0.031835510
     36        1          -0.003339704   -0.043451393   -0.012078957
     37        1           0.026856898    0.019765691   -0.000109275
     38        6           0.005282757   -0.008295693   -0.025939957
     39        1           0.024205806   -0.017104323    0.024470560
     40        1           0.006645537    0.045933460    0.011229670
     41        6          -0.010129588   -0.003975919    0.020406452
     42        1          -0.021781647    0.014690436   -0.017013034
     43        1          -0.000419210   -0.029662453   -0.005757033
     44        6           0.002359456    0.000721920    0.001219104
     45        8          -0.000543577    0.000194332    0.000538709
     46        7          -0.000934363   -0.000307420   -0.000060892
     47        1          -0.000513784   -0.000129864    0.000654299
     48        1           0.000504059    0.000326761   -0.000594882
     49       30           0.000166715   -0.000282366    0.000322234
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.045933460 RMS     0.009307148

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.050858044 RMS     0.007259676
 Search for a local minimum.
 Step number  78 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   78   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.00957535 RMS(Int)=  0.00001738
 Iteration  2 RMS(Cart)=  0.00003971 RMS(Int)=  0.00000188
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000188
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607  -0.00039   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00033   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00060   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00037   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00002   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00003   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872   0.00051   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00695   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.03484   0.00000   0.00000   0.00000   4.72042
    R1        2.93792  -0.00192   0.00000  -0.00187  -0.00187   2.93605
    R2        2.07386  -0.00093   0.00000  -0.00092  -0.00092   2.07294
    R3        2.06938  -0.00008   0.00000  -0.00008  -0.00008   2.06930
    R4        2.07770  -0.00092   0.00000  -0.00091  -0.00091   2.07680
    R5        2.84228  -0.00039   0.00000  -0.00036  -0.00036   2.84192
    R6        2.07229  -0.00083   0.00000  -0.00082  -0.00082   2.07148
    R7        2.07942  -0.00083   0.00000  -0.00081  -0.00081   2.07861
    R8        2.61925  -0.00071   0.00000  -0.00063  -0.00063   2.61862
    R9        2.65275  -0.00008   0.00000  -0.00010  -0.00010   2.65265
   R10        2.66591  -0.00050   0.00000  -0.00046  -0.00046   2.66545
   R11        2.03803  -0.00046   0.00000  -0.00045  -0.00045   2.03758
   R12        2.57412   0.00019   0.00000   0.00015   0.00015   2.57427
   R13        1.91782  -0.00032   0.00000  -0.00031  -0.00031   1.91751
   R14        2.55172  -0.00024   0.00000  -0.00024  -0.00024   2.55148
   R15        2.03867  -0.00017   0.00000  -0.00017  -0.00017   2.03851
   R16        3.83785  -0.00038   0.00000  -0.00033  -0.00033   3.83752
   R17        2.91836  -0.00039   0.00000  -0.00038  -0.00038   2.91798
   R18        2.07390  -0.00029   0.00000  -0.00028  -0.00028   2.07361
   R19        2.07393  -0.00033   0.00000  -0.00033  -0.00033   2.07360
   R20        2.06868  -0.00019   0.00000  -0.00018  -0.00018   2.06850
   R21        2.84557  -0.00008   0.00000  -0.00008  -0.00007   2.84550
   R22        2.07881  -0.00031   0.00000  -0.00031  -0.00031   2.07850
   R23        2.07875  -0.00028   0.00000  -0.00028  -0.00028   2.07847
   R24        2.61764   0.00015   0.00000   0.00017   0.00017   2.61781
   R25        2.65484  -0.00037   0.00000  -0.00037  -0.00037   2.65447
   R26        2.66715  -0.00013   0.00000  -0.00012  -0.00012   2.66703
   R27        2.03641  -0.00022   0.00000  -0.00021  -0.00021   2.03619
   R28        2.57709  -0.00026   0.00000  -0.00027  -0.00027   2.57682
   R29        1.91798  -0.00001   0.00000  -0.00001  -0.00001   1.91798
   R30        2.54902  -0.00007   0.00000  -0.00007  -0.00007   2.54894
   R31        2.03875  -0.00039   0.00000  -0.00038  -0.00038   2.03837
   R32        3.83223   0.00013   0.00000   0.00014   0.00014   3.83237
   R33        1.84640   0.00000   0.00000   0.00000   0.00000   1.84641
   R34        1.84519   0.00003   0.00000   0.00003   0.00003   1.84522
   R35        3.90761   0.00009   0.00000   0.00008   0.00008   3.90769
   R36        2.27388  -0.05086   0.00000  -0.05000  -0.05000   2.22388
   R37        2.23439  -0.04509   0.00000  -0.04433  -0.04433   2.19006
   R38        2.18146  -0.03245   0.00000  -0.03190  -0.03190   2.14955
   R39        2.93042  -0.00781   0.00000  -0.00768  -0.00768   2.92273
   R40        2.21430  -0.03840   0.00000  -0.03776  -0.03776   2.17654
   R41        2.26043  -0.04750   0.00000  -0.04670  -0.04670   2.21373
   R42        3.12471  -0.03565   0.00000  -0.03503  -0.03503   3.08968
   R43        2.18272  -0.03125   0.00000  -0.03072  -0.03072   2.15200
   R44        2.16686  -0.03013   0.00000  -0.02962  -0.02962   2.13724
   R45        2.86532  -0.00143   0.00000  -0.00140  -0.00140   2.86392
   R46        2.44456  -0.00050   0.00000  -0.00044  -0.00044   2.44412
   R47        2.53992   0.00006   0.00000   0.00005   0.00005   2.53998
   R48        3.74531  -0.00021   0.00000  -0.00016  -0.00016   3.74515
   R49        1.91949  -0.00077   0.00000  -0.00076  -0.00076   1.91874
   R50        1.91739  -0.00071   0.00000  -0.00070  -0.00070   1.91669
    A1        1.94575  -0.00008   0.00000  -0.00008  -0.00008   1.94567
    A2        1.91460  -0.00029   0.00000  -0.00029  -0.00029   1.91431
    A3        1.95813  -0.00018   0.00000  -0.00018  -0.00018   1.95796
    A4        1.88230   0.00032   0.00000   0.00031   0.00031   1.88261
    A5        1.89366  -0.00009   0.00000  -0.00009  -0.00009   1.89358
    A6        1.86618   0.00036   0.00000   0.00036   0.00036   1.86653
    A7        1.98176  -0.00110   0.00000  -0.00105  -0.00105   1.98071
    A8        1.91352   0.00010   0.00000   0.00011   0.00011   1.91363
    A9        1.91080   0.00017   0.00000   0.00014   0.00014   1.91094
   A10        1.88411   0.00069   0.00000   0.00066   0.00066   1.88477
   A11        1.91035   0.00050   0.00000   0.00049   0.00049   1.91084
   A12        1.85919  -0.00031   0.00000  -0.00030  -0.00030   1.85889
   A13        2.31214  -0.00050   0.00000  -0.00042  -0.00042   2.31172
   A14        2.14355   0.00060   0.00000   0.00051   0.00052   2.14406
   A15        1.82746  -0.00010   0.00000  -0.00010  -0.00010   1.82736
   A16        1.91280   0.00021   0.00000   0.00018   0.00018   1.91298
   A17        2.23623  -0.00020   0.00000  -0.00019  -0.00019   2.23604
   A18        2.13402   0.00000   0.00000   0.00001   0.00001   2.13403
   A19        1.91292   0.00009   0.00000   0.00009   0.00009   1.91301
   A20        2.18284  -0.00017   0.00000  -0.00017  -0.00017   2.18266
   A21        2.18742   0.00009   0.00000   0.00008   0.00008   2.18750
   A22        1.91189  -0.00040   0.00000  -0.00037  -0.00037   1.91153
   A23        2.16626   0.00033   0.00000   0.00031   0.00031   2.16657
   A24        2.20502   0.00007   0.00000   0.00006   0.00006   2.20508
   A25        1.85970   0.00021   0.00000   0.00019   0.00019   1.85990
   A26        2.20774   0.00011   0.00000   0.00028   0.00028   2.20802
   A27        2.21574  -0.00032   0.00000  -0.00047  -0.00047   2.21527
   A28        1.94474   0.00013   0.00000   0.00013   0.00013   1.94487
   A29        1.94501   0.00018   0.00000   0.00018   0.00018   1.94519
   A30        1.91701  -0.00018   0.00000  -0.00018  -0.00018   1.91683
   A31        1.90224  -0.00023   0.00000  -0.00023  -0.00023   1.90201
   A32        1.87711   0.00004   0.00000   0.00004   0.00004   1.87715
   A33        1.87517   0.00006   0.00000   0.00006   0.00006   1.87523
   A34        1.97128   0.00046   0.00000   0.00047   0.00047   1.97174
   A35        1.90827  -0.00002   0.00000  -0.00002  -0.00002   1.90825
   A36        1.90939  -0.00019   0.00000  -0.00019  -0.00019   1.90920
   A37        1.90608  -0.00016   0.00000  -0.00016  -0.00016   1.90592
   A38        1.90634  -0.00007   0.00000  -0.00008  -0.00008   1.90626
   A39        1.85911  -0.00005   0.00000  -0.00005  -0.00005   1.85906
   A40        2.30427   0.00068   0.00000   0.00070   0.00070   2.30497
   A41        2.15272  -0.00071   0.00000  -0.00073  -0.00073   2.15199
   A42        1.82616   0.00003   0.00000   0.00004   0.00004   1.82619
   A43        1.91327   0.00001   0.00000   0.00000   0.00000   1.91327
   A44        2.23477   0.00015   0.00000   0.00015   0.00015   2.23492
   A45        2.13489  -0.00015   0.00000  -0.00014  -0.00014   2.13475
   A46        1.91393  -0.00008   0.00000  -0.00007  -0.00007   1.91386
   A47        2.18370  -0.00003   0.00000  -0.00003  -0.00003   2.18367
   A48        2.18556   0.00011   0.00000   0.00010   0.00010   2.18566
   A49        1.90984   0.00026   0.00000   0.00027   0.00027   1.91011
   A50        2.16873  -0.00019   0.00000  -0.00019  -0.00019   2.16854
   A51        2.20461  -0.00007   0.00000  -0.00008  -0.00008   2.20453
   A52        1.86157  -0.00023   0.00000  -0.00023  -0.00023   1.86134
   A53        2.16529   0.00028   0.00000   0.00035   0.00035   2.16564
   A54        2.25628  -0.00006   0.00000  -0.00012  -0.00012   2.25616
   A55        1.94666   0.00001   0.00000   0.00001   0.00001   1.94667
   A56        2.08160  -0.00005   0.00000  -0.00005  -0.00005   2.08155
   A57        2.24017   0.00005   0.00000   0.00005   0.00005   2.24022
   A58        1.88740  -0.00029   0.00000  -0.00028  -0.00028   1.88712
   A59        1.82587   0.00095   0.00000   0.00093   0.00094   1.82680
   A60        1.95944  -0.00372   0.00000  -0.00366  -0.00366   1.95578
   A61        1.94626  -0.00675   0.00000  -0.00664  -0.00664   1.93962
   A62        1.95694   0.00161   0.00000   0.00158   0.00158   1.95852
   A63        1.88428   0.00791   0.00000   0.00778   0.00778   1.89206
   A64        1.95483  -0.00397   0.00000  -0.00389  -0.00390   1.95094
   A65        1.90473   0.00039   0.00000   0.00035   0.00036   1.90509
   A66        1.90991   0.00819   0.00000   0.00809   0.00810   1.91801
   A67        1.84188   0.00236   0.00000   0.00232   0.00232   1.84420
   A68        1.88577  -0.00083   0.00000  -0.00084  -0.00083   1.88493
   A69        1.96674  -0.00666   0.00000  -0.00656  -0.00656   1.96018
   A70        1.90097  -0.00189   0.00000  -0.00187  -0.00187   1.89910
   A71        1.90668  -0.00219   0.00000  -0.00210  -0.00211   1.90458
   A72        1.97161   0.00273   0.00000   0.00261   0.00261   1.97422
   A73        1.89090   0.00016   0.00000   0.00015   0.00015   1.89105
   A74        1.89978   0.00049   0.00000   0.00049   0.00049   1.90027
   A75        1.89234   0.00063   0.00000   0.00066   0.00067   1.89300
   A76        2.13989   0.00008   0.00000   0.00034   0.00034   2.14023
   A77        2.06714  -0.00040   0.00000  -0.00052  -0.00052   2.06661
   A78        2.07609   0.00033   0.00000   0.00019   0.00019   2.07628
   A79        2.10707   0.00005   0.00000   0.00005   0.00005   2.10713
   A80        2.11250   0.00036   0.00000   0.00035   0.00035   2.11286
   A81        2.06343  -0.00041   0.00000  -0.00041  -0.00041   2.06302
   A82        1.93345  -0.00032   0.00000  -0.00038  -0.00038   1.93307
   A83        1.92312   0.00025   0.00000   0.00019   0.00019   1.92331
   A84        2.04895  -0.00026   0.00000  -0.00008  -0.00008   2.04887
   A85        1.89829   0.00002   0.00000   0.00006   0.00006   1.89834
   A86        2.02428   0.00069   0.00000   0.00064   0.00064   2.02492
   A87        1.60199  -0.00034   0.00000  -0.00041  -0.00041   1.60158
   A88        2.78716   0.00095   0.00000   0.00108   0.00108   2.78824
   A89        3.55831  -0.00039   0.00000  -0.00079  -0.00079   3.55752
    D1       -1.01892   0.00007   0.00000   0.00006   0.00006  -1.01885
    D2        1.08992   0.00028   0.00000   0.00029   0.00029   1.09021
    D3        3.12359   0.00006   0.00000   0.00006   0.00006   3.12366
    D4       -3.10266  -0.00008   0.00000  -0.00009  -0.00009  -3.10275
    D5       -0.99383   0.00013   0.00000   0.00014   0.00014  -0.99369
    D6        1.03985  -0.00009   0.00000  -0.00009  -0.00009   1.03976
    D7        1.10908  -0.00023   0.00000  -0.00023  -0.00023   1.10885
    D8       -3.06527  -0.00002   0.00000  -0.00001  -0.00001  -3.06528
    D9       -1.03159  -0.00024   0.00000  -0.00023  -0.00023  -1.03183
   D10        2.11566  -0.00004   0.00000   0.00001   0.00001   2.11567
   D11       -1.01497   0.00006   0.00000   0.00009   0.00009  -1.01488
   D12       -0.00964   0.00007   0.00000   0.00008   0.00008  -0.00956
   D13       -3.14027   0.00016   0.00000   0.00017   0.00017  -3.14011
   D14       -2.02660  -0.00020   0.00000  -0.00018  -0.00018  -2.02678
   D15        1.12595  -0.00011   0.00000  -0.00010  -0.00010   1.12585
   D16       -3.13031   0.00017   0.00000   0.00013   0.00014  -3.13018
   D17        0.02888  -0.00005   0.00000  -0.00005  -0.00005   0.02883
   D18        0.00176   0.00009   0.00000   0.00007   0.00007   0.00182
   D19       -3.12224  -0.00013   0.00000  -0.00012  -0.00012  -3.12236
   D20        3.13044  -0.00006   0.00000  -0.00004  -0.00004   3.13040
   D21       -0.00594  -0.00007   0.00000  -0.00006  -0.00006  -0.00599
   D22       -0.00280   0.00002   0.00000   0.00003   0.00002  -0.00277
   D23       -3.13917   0.00001   0.00000   0.00001   0.00001  -3.13916
   D24       -0.00011  -0.00016   0.00000  -0.00013  -0.00013  -0.00025
   D25       -3.13903  -0.00017   0.00000  -0.00012  -0.00012  -3.13915
   D26        3.12511   0.00004   0.00000   0.00004   0.00004   3.12514
   D27       -0.01381   0.00003   0.00000   0.00005   0.00005  -0.01375
   D28        0.00286  -0.00012   0.00000  -0.00011  -0.00011   0.00275
   D29        3.13944   0.00004   0.00000   0.00003   0.00003   3.13947
   D30        3.13922  -0.00012   0.00000  -0.00010  -0.00010   3.13912
   D31       -0.00738   0.00005   0.00000   0.00004   0.00004  -0.00734
   D32       -0.00167   0.00017   0.00000   0.00015   0.00015  -0.00152
   D33        3.13723   0.00018   0.00000   0.00013   0.00013   3.13736
   D34       -3.13812   0.00000   0.00000   0.00000   0.00000  -3.13812
   D35        0.00078   0.00001   0.00000  -0.00001  -0.00001   0.00077
   D36       -2.55439  -0.00018   0.00000  -0.00021  -0.00021  -2.55460
   D37        1.62738  -0.00015   0.00000  -0.00016  -0.00016   1.62722
   D38       -0.17341   0.00025   0.00000   0.00026   0.00026  -0.17315
   D39        0.59041  -0.00019   0.00000  -0.00019  -0.00019   0.59022
   D40       -1.51100  -0.00016   0.00000  -0.00014  -0.00014  -1.51114
   D41        2.97139   0.00024   0.00000   0.00028   0.00028   2.97168
   D42       -1.06300   0.00004   0.00000   0.00004   0.00004  -1.06295
   D43        3.09406  -0.00005   0.00000  -0.00005  -0.00005   3.09401
   D44        1.06427   0.00013   0.00000   0.00012   0.00012   1.06439
   D45        1.06600  -0.00004   0.00000  -0.00004  -0.00004   1.06596
   D46       -1.06013  -0.00013   0.00000  -0.00013  -0.00013  -1.06026
   D47       -3.08992   0.00004   0.00000   0.00004   0.00004  -3.08988
   D48       -3.14121   0.00003   0.00000   0.00003   0.00003  -3.14118
   D49        1.01584  -0.00006   0.00000  -0.00006  -0.00006   1.01578
   D50       -1.01395   0.00011   0.00000   0.00011   0.00011  -1.01384
   D51       -0.05795  -0.00004   0.00000  -0.00004  -0.00004  -0.05799
   D52        3.09382  -0.00018   0.00000  -0.00018  -0.00018   3.09364
   D53        2.06942   0.00014   0.00000   0.00014   0.00014   2.06955
   D54       -1.06201  -0.00001   0.00000  -0.00001  -0.00001  -1.06201
   D55       -2.18693  -0.00005   0.00000  -0.00005  -0.00005  -2.18698
   D56        0.96484  -0.00020   0.00000  -0.00020  -0.00020   0.96464
   D57       -3.13002  -0.00036   0.00000  -0.00037  -0.00037  -3.13039
   D58       -0.01265  -0.00003   0.00000  -0.00003  -0.00003  -0.01268
   D59        0.00279  -0.00024   0.00000  -0.00025  -0.00025   0.00254
   D60        3.12016   0.00009   0.00000   0.00009   0.00009   3.12025
   D61        3.13238   0.00027   0.00000   0.00028   0.00028   3.13265
   D62       -0.00887   0.00012   0.00000   0.00012   0.00012  -0.00875
   D63       -0.00141   0.00016   0.00000   0.00016   0.00016  -0.00125
   D64        3.14053   0.00000   0.00000   0.00001   0.00001   3.14054
   D65       -0.00319   0.00025   0.00000   0.00025   0.00025  -0.00294
   D66       -3.13569   0.00019   0.00000   0.00021   0.00021  -3.13548
   D67       -3.12221  -0.00006   0.00000  -0.00007  -0.00007  -3.12228
   D68        0.02847  -0.00012   0.00000  -0.00011  -0.00011   0.02836
   D69       -0.00055  -0.00001   0.00000  -0.00001  -0.00001  -0.00056
   D70       -3.13873  -0.00014   0.00000  -0.00014  -0.00015  -3.13887
   D71        3.14069   0.00014   0.00000   0.00015   0.00015   3.14084
   D72        0.00252   0.00001   0.00000   0.00001   0.00001   0.00253
   D73        0.00225  -0.00014   0.00000  -0.00015  -0.00015   0.00211
   D74        3.13412  -0.00008   0.00000  -0.00009  -0.00010   3.13402
   D75        3.14034  -0.00001   0.00000  -0.00001  -0.00001   3.14033
   D76       -0.01098   0.00005   0.00000   0.00004   0.00004  -0.01094
   D77        0.50648  -0.00014   0.00000  -0.00007  -0.00007   0.50641
   D78        2.62261  -0.00002   0.00000  -0.00004  -0.00004   2.62258
   D79       -1.88617  -0.00011   0.00000  -0.00021  -0.00021  -1.88637
   D80       -2.62386  -0.00020   0.00000  -0.00012  -0.00013  -2.62398
   D81       -0.50773  -0.00009   0.00000  -0.00009  -0.00009  -0.50782
   D82        1.26668  -0.00018   0.00000  -0.00026  -0.00026   1.26642
   D83       -2.05969  -0.00002   0.00000  -0.00009  -0.00009  -2.05978
   D84        2.10105   0.00022   0.00000   0.00022   0.00022   2.10127
   D85        0.03698  -0.00039   0.00000  -0.00031  -0.00031   0.03666
   D86        0.88148   0.00009   0.00000   0.00001   0.00001   0.88150
   D87       -1.24096   0.00033   0.00000   0.00033   0.00033  -1.24064
   D88        2.97815  -0.00028   0.00000  -0.00021  -0.00021   2.97794
   D89        3.06669   0.00159   0.00000   0.00156   0.00156   3.06825
   D90        1.03372   0.00079   0.00000   0.00078   0.00078   1.03450
   D91       -1.12575   0.00348   0.00000   0.00343   0.00343  -1.12232
   D92       -1.08752  -0.00033   0.00000  -0.00033  -0.00033  -1.08785
   D93       -3.12049  -0.00113   0.00000  -0.00111  -0.00111  -3.12160
   D94        1.00323   0.00156   0.00000   0.00154   0.00153   1.00477
   D95        1.06316  -0.00227   0.00000  -0.00224  -0.00224   1.06092
   D96       -0.96981  -0.00308   0.00000  -0.00302  -0.00302  -0.97282
   D97       -3.12927  -0.00038   0.00000  -0.00037  -0.00037  -3.12965
   D98        1.02466  -0.00019   0.00000  -0.00020  -0.00021   1.02445
   D99       -1.03766   0.00197   0.00000   0.00191   0.00190  -1.03576
   D100       3.13781   0.00090   0.00000   0.00082   0.00081   3.13862
   D101      -3.12586  -0.00059   0.00000  -0.00056  -0.00056  -3.12642
   D102       1.09501   0.00157   0.00000   0.00155   0.00154   1.09655
   D103      -1.01271   0.00050   0.00000   0.00046   0.00046  -1.01225
   D104      -1.09786  -0.00201   0.00000  -0.00197  -0.00196  -1.09982
   D105       3.12301   0.00014   0.00000   0.00014   0.00014   3.12316
   D106       1.01530  -0.00092   0.00000  -0.00095  -0.00094   1.01436
   D107       2.16505  -0.00027   0.00000  -0.00022  -0.00022   2.16483
   D108      -0.98902   0.00016   0.00000   0.00022   0.00022  -0.98880
   D109      -2.00430  -0.00054   0.00000  -0.00054  -0.00054  -2.00484
   D110       1.12482  -0.00011   0.00000  -0.00010  -0.00010   1.12472
   D111       0.04920   0.00028   0.00000   0.00028   0.00028   0.04948
   D112      -3.10487   0.00071   0.00000   0.00072   0.00072  -3.10415
   D113      -0.73974   0.00031   0.00000   0.00023   0.00023  -0.73951
   D114       1.44442   0.00052   0.00000   0.00055   0.00055   1.44496
   D115      -2.80497   0.00051   0.00000   0.00044   0.00044  -2.80453
   D116       2.54339  -0.00036   0.00000  -0.00037  -0.00037   2.54303
   D117      -1.55564  -0.00015   0.00000  -0.00004  -0.00005  -1.55569
   D118       0.47815  -0.00016   0.00000  -0.00015  -0.00015   0.47800
   D119      -3.11332  -0.00040   0.00000  -0.00041  -0.00041  -3.11373
   D120       0.04916  -0.00039   0.00000  -0.00039  -0.00039   0.04877
   D121       0.01626   0.00001   0.00000   0.00002   0.00002   0.01628
   D122      -3.10445   0.00003   0.00000   0.00003   0.00003  -3.10441
         Item               Value     Threshold  Converged?
 Maximum Force            0.050858     0.000450     NO 
 RMS     Force            0.007048     0.000300     NO 
 Maximum Displacement     0.052322     0.001800     NO 
 RMS     Displacement     0.009589     0.001200     NO 
 Predicted change in Energy=-1.652003D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.087033    2.650126    0.420117
      3          6           0       -2.725131    2.256544   -0.081842
      4          6           0       -2.187320    1.040259   -0.471212
      5          7           0       -1.675157    3.175578   -0.234708
      6          6           0       -0.565488    2.530196   -0.690584
      7          7           0       -0.840139    1.217822   -0.849462
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.911341    1.572703    1.451674
     10          6           0        4.030051    0.953044    0.399677
     11          6           0        2.653178    0.857206    0.281144
     12          7           0        4.530575    0.298867   -0.738156
     13          6           0        3.494383   -0.164090   -1.494041
     14          7           0        2.326742    0.157631   -0.900336
     15          1           0       -3.614111    2.640747    2.574559
     16          1           0       -5.084742    3.532205    2.147998
     17          1           0       -3.509114    4.257425    1.832109
     18          1           0       -4.711869    1.749812    0.445056
     19          1           0       -4.558045    3.337642   -0.297773
     20          1           0       -2.675981    0.080133   -0.515569
     21          1           0       -1.734884    4.167878   -0.031259
     22          1           0        0.376946    3.014986   -0.891722
     23          1           0        3.505968    3.106862    2.157350
     24          1           0        3.455754    1.588675    3.097484
     25          1           0        4.800450    2.717470    3.297269
     26          1           0        5.541948    0.791670    1.901222
     27          1           0        5.594844    2.290342    0.974646
     28          1           0        1.901113    1.219248    0.962573
     29          1           0        5.514198    0.188050   -0.962494
     30          1           0        3.612505   -0.705092   -2.419713
     31          8           0        0.398503   -0.312867   -3.573861
     32          1           0        0.103124   -1.134785   -4.011902
     33          1           0        0.499607    0.417851   -4.213608
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.167426   -4.163993    3.208787
     36          1           0       -2.876475   -2.447831    2.850190
     37          1           0       -3.902779   -4.025514    2.637720
     38          6           0       -2.473894   -3.692110    1.011626
     39          1           0       -3.217043   -3.155501    0.314226
     40          1           0       -2.514376   -4.822617    0.707286
     41          6           0       -0.994656   -3.037745    0.773209
     42          1           0       -0.245042   -3.569978    1.445255
     43          1           0       -1.021361   -1.945337    1.064827
     44          6           0       -0.523632   -3.139510   -0.663658
     45          8           0       -0.170066   -2.106142   -1.356444
     46          7           0       -0.459985   -4.356304   -1.231075
     47          1           0       -0.126536   -4.467785   -2.183612
     48          1           0       -0.759595   -5.184538   -0.728085
     49         30           0        0.429860   -0.223380   -1.508174
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553692   0.000000
     3  C    2.556950   1.503878   0.000000
     4  C    3.733630   2.644816   1.385712   0.000000
     5  N    3.157147   2.553829   1.403723   2.208581   0.000000
     6  C    4.378501   3.694499   2.260423   2.213227   1.362243
     7  N    4.681283   3.769038   2.285034   1.410496   2.215398
     8  C    8.270317   8.482308   7.331029   7.102382   6.489161
     9  C    9.147252   9.121167   7.818888   7.373735   6.985345
    10  C    8.547772   8.292621   6.896626   6.278674   6.155607
    11  C    7.313673   6.975982   5.569212   4.902037   4.937149
    12  N    9.458763   9.007396   7.543773   6.763951   6.858573
    13  C    8.954618   8.310337   6.821740   5.897320   6.281994
    14  N    7.627598   7.006614   5.531436   4.619517   5.056309
    15  H    1.096955   2.205757   2.827431   3.724784   3.455079
    16  H    1.095026   2.181526   3.488160   4.633045   4.174894
    17  H    1.098993   2.216104   2.877735   4.171640   2.967410
    18  H    2.181878   1.096179   2.116962   2.777834   3.422939
    19  H    2.182695   1.099953   2.138919   3.305811   2.888129
    20  H    4.222359   3.077571   2.219752   1.078239   3.265320
    21  H    3.100133   2.835475   2.153217   3.190651   1.014701
    22  H    5.213885   4.667028   3.294544   3.263715   2.160690
    23  H    7.577811   7.802580   6.675599   6.602553   5.707076
    24  H    7.815633   8.073947   6.982658   6.699301   6.320444
    25  H    9.002848   9.341835   8.262276   8.114395   7.390413
    26  H    9.928313   9.917904   8.626877   8.088994   7.895051
    27  H    9.747672   9.704417   8.386853   8.013445   7.422877
    28  H    6.377179   6.180580   4.854784   4.336250   4.248578
    29  H   10.450841  10.007851   8.540537   7.764084   7.819324
    30  H    9.645712   8.865947   7.375809   6.362458   6.913263
    31  O    7.885427   6.697106   5.343516   4.259562   5.255403
    32  H    8.437014   7.178145   5.911473   4.744833   6.000725
    33  H    8.102799   6.891425   5.554387   4.648924   5.307193
    34  C    6.993200   6.651651   6.357437   5.511909   7.360275
    35  H    7.830867   7.608797   7.236199   6.373934   8.122148
    36  H    5.964618   5.775801   5.545346   4.865534   6.525526
    37  H    7.379489   7.036752   6.946015   6.186301   8.066528
    38  C    7.223882   6.570850   6.053535   4.967520   7.025417
    39  H    6.691525   5.871406   5.448769   4.391087   6.539213
    40  H    8.351730   7.641833   7.126126   5.989085   8.097084
    41  C    7.126311   6.483776   5.635171   4.427319   6.331221
    42  H    7.875091   7.382513   6.513926   5.357199   7.097185
    43  H    6.117282   5.561680   4.676911   3.554246   5.323534
    44  C    7.764806   6.884206   5.856835   4.502818   6.433533
    45  O    7.388801   6.412558   5.214020   3.840937   5.605369
    46  N    9.003673   8.060521   7.083883   5.716990   7.694066
    47  H    9.593487   8.551585   7.509110   6.125169   8.038498
    48  H    9.463328   8.589074   7.723385   6.391595   8.424561
    49  Zn   6.616066   5.690138   4.258922   3.085726   4.195918
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350186   0.000000
     8  C    5.703077   6.108448   0.000000
     9  C    5.958332   6.204892   1.544126   0.000000
    10  C    4.979463   5.034799   2.542950   1.505771   0.000000
    11  C    3.755391   3.689387   3.062689   2.642229   1.385284
    12  N    5.563358   5.449902   3.876357   2.561835   1.404684
    13  C    4.938347   4.594915   4.780150   3.701548   2.262984
    14  N    3.746739   3.340019   4.440392   3.770216   2.285602
    15  H    4.468500   4.630719   7.734291   8.665156   8.124756
    16  H    5.430030   5.688391   9.290007  10.210102   9.632660
    17  H    4.244083   4.853188   7.905650   8.846272   8.355226
    18  H    4.369343   4.116927   9.090473   9.677335   8.778272
    19  H    4.092283   4.315186   9.190173   9.790038   8.940254
    20  H    3.238459   2.185437   7.773435   7.979052   6.824259
    21  H    2.117593   3.189492   6.667466   7.287409   6.614782
    22  H    1.078730   2.170917   5.139725   5.304001   4.389133
    23  H    5.002003   5.612311   1.097309   2.196974   2.828959
    24  H    5.604134   5.845564   1.097302   2.197198   2.830549
    25  H    6.688148   7.159648   1.094602   2.174628   3.478901
    26  H    6.858623   6.962680   2.172263   1.099897   2.136940
    27  H    6.385939   6.773971   2.172953   1.099881   2.137179
    28  H    3.245864   3.286022   2.930901   3.070117   2.218128
    29  H    6.520902   6.438230   4.336057   2.847615   2.154860
    30  H    5.559910   5.097972   5.833582   4.675784   3.297380
    31  O    4.162399   3.361487   7.629693   7.012637   5.529889
    32  H    4.991020   4.052842   8.426804   7.765314   6.264329
    33  H    4.243598   3.708416   7.903628   7.272723   5.833769
    34  C    7.246160   6.173222   9.108224   9.382489   8.509954
    35  H    7.910971   6.869862   9.025797   9.279336   8.513747
    36  H    6.531347   5.592057   8.446382   8.875281   8.079051
    37  H    8.074184   7.002340  10.202544  10.508827   9.629364
    38  C    6.727305   5.499113   9.029527   9.080397   8.015812
    39  H    6.353545   5.111731   9.401844   9.472081   8.331135
    40  H    7.734085   6.458594   9.894502   9.828301   8.733980
    41  C    5.773114   4.557059   7.591822   7.523121   6.427566
    42  H    6.471214   5.342555   7.385035   7.282547   6.310894
    43  H    4.829046   3.701745   6.819825   6.908198   5.861723
    44  C    5.669924   4.372761   7.832570   7.497901   6.214154
    45  O    4.700570   3.428523   7.280077   6.873145   5.484848
    46  N    6.908484   5.600092   8.912545   8.438093   7.142055
    47  H    7.168929   5.883477   9.280337   8.665045   7.303149
    48  H    7.717267   6.404017   9.507341   9.086869   7.866542
    49  Zn   3.039959   2.030730   6.036230   5.663063   4.240901
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208015   0.000000
    13  C    2.214035   1.363592   0.000000
    14  N    1.411333   2.214301   1.348843   0.000000
    15  H    6.907944   9.099142   8.657443   7.316727   0.000000
    16  H    8.397391  10.546975  10.026387   8.695411   1.771837
    17  H    7.206999   9.322716   8.925360   7.637524   1.782107
    18  H    7.420751   9.430165   8.646716   7.340788   2.556094
    19  H    7.647840   9.593284   8.861986   7.607618   3.102735
    20  H    5.444128   7.213310   6.252236   5.018096   4.121374
    21  H    5.505746   7.397630   6.946288   5.773577   3.557234
    22  H    3.348562   4.965231   4.493076   3.459228   5.299405
    23  H    3.050960   4.161563   4.902236   4.408853   7.147507
    24  H    3.018435   4.187001   4.914853   4.393759   7.166820
    25  H    4.143473   4.712444   5.741589   5.503807   8.445888
    26  H    3.312694   2.869155   4.078457   4.311413   9.365143
    27  H    3.344881   2.834138   4.065783   4.329493   9.353468
    28  H    1.077507   3.263993   3.238377   2.186006   5.919194
    29  H    3.190586   1.014950   2.118065   3.188208  10.092200
    30  H    3.264308   2.162965   1.078658   2.169328   9.400073
    31  O    4.616675   5.048708   3.732594   3.329746   7.913784
    32  H    5.375969   5.689912   4.333880   4.036912   8.453043
    33  H    5.003368   5.323685   4.086977   3.792612   8.242764
    34  C    7.412766   8.954810   8.247498   7.238711   6.236737
    35  H    7.551275   8.964301   8.376867   7.467186   6.985673
    36  H    6.935440   8.676691   8.042118   6.923030   5.149146
    37  H    8.507348  10.060728   9.311286   8.295991   6.672807
    38  C    6.893240   8.249377   7.371949   6.443773   6.621777
    39  H    7.110725   8.547850   7.567140   6.571571   6.234040
    40  H    7.690618   8.828943   7.915359   7.129077   7.771610
    41  C    5.359054   6.629131   5.792218   4.903352   6.507816
    42  H    5.418006   6.522404   5.850029   5.100092   7.155351
    43  H    4.687285   6.253894   5.487494   4.415216   5.480311
    44  C    5.192159   6.113346   5.068246   4.364836   7.310847
    45  O    4.408382   5.316236   4.149541   3.400993   7.060254
    46  N    6.257737   6.842461   5.768955   5.315152   8.566802
    47  H    6.492870   6.819017   5.666424   5.390718   9.237672
    48  H    7.012007   7.619300   6.624796   6.172027   8.960514
    49  Zn   3.051633   4.204941   3.065129   2.028003   6.420719
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763046   0.000000
    18  H    2.493185   3.107838   0.000000
    19  H    2.509394   2.546105   1.759734   0.000000
    20  H    4.981317   4.863688   2.802761   3.768417   0.000000
    21  H    4.046577   2.574500   3.864759   2.954752   4.222544
    22  H    6.271957   4.905545   5.411440   4.981066   4.251496
    23  H    8.601238   7.116246   8.503316   8.432627   7.383907
    24  H    8.810159   7.565236   8.589029   8.877367   7.275165
    25  H    9.985070   8.577121   9.977760  10.044419   8.797175
    26  H   10.977157   9.692160  10.400925  10.645535   8.595437
    27  H   10.815384   9.353434  10.334456  10.285770   8.689783
    28  H    7.453668   6.265554   6.654387   6.913523   4.942902
    29  H   11.541060  10.285416  10.439960  10.574113   8.203074
    30  H   10.698634   9.665507   9.139402   9.359713   6.617205
    31  O    8.808532   8.085886   6.820722   6.973259   4.354315
    32  H    9.308013   8.733650   7.167254   7.451433   4.628585
    33  H    9.019656   8.207488   7.115951   7.031273   4.886093
    34  C    7.428116   7.863051   5.973748   7.622635   4.723761
    35  H    8.298643   8.638035   7.006104   8.618907   5.669397
    36  H    6.413295   6.811547   5.174316   6.797724   4.214159
    37  H    7.665245   8.331329   6.230312   7.953776   5.320207
    38  C    7.765218   8.058534   5.911349   7.448197   4.074676
    39  H    7.181674   7.572367   5.129690   6.658358   3.383879
    40  H    8.859203   9.203363   6.935024   8.472105   5.055536
    41  C    7.860222   7.788663   6.070095   7.381755   3.769478
    42  H    8.623082   8.489526   7.018056   8.327987   4.803916
    43  H    6.905635   6.726953   5.259096   6.501899   3.055806
    44  C    8.556922   8.358026   6.532691   7.639624   3.875647
    45  O    8.259910   7.862004   6.224289   7.071771   3.430231
    46  N    9.748595   9.637251   7.627096   8.767096   5.010446
    47  H   10.360815  10.183178   8.160495   9.171660   5.474084
    48  H   10.146939  10.161944   8.067338   9.340287   5.606645
    49  Zn   7.608078   6.837443   5.843456   6.247012   3.274696
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555266   0.000000
    23  H    5.777742   4.369904   0.000000
    24  H    6.586657   5.237098   1.786411   0.000000
    25  H    7.476187   6.099471   1.768254   1.767003   0.000000
    26  H    8.251397   6.278609   3.093692   2.533469   2.491480
    27  H    7.632949   5.588820   2.535527   3.094266   2.491601
    28  H    4.785666   2.997695   2.750661   2.666689   4.012683
    29  H    8.321985   5.864123   4.720792   4.762601   5.005295
    30  H    7.618735   5.161645   5.957503   5.977073   6.768236
    31  O    6.097414   4.274218   7.361906   7.580864   8.704740
    32  H    6.880555   5.199145   8.223782   8.318698   9.504142
    33  H    6.045470   4.218422   7.540431   7.972559   8.955376
    34  C    8.203601   8.075218   9.230989   8.179384   9.945030
    35  H    8.950144   8.650188   9.282147   8.045230   9.793551
    36  H    7.305723   7.377603   8.489418   7.513432   9.263659
    37  H    8.885656   8.963350  10.295196   9.267065  11.029461
    38  C    7.963239   7.532275   9.126744   8.209642   9.961072
    39  H    7.479842   7.241960   9.370868   8.647540  10.376441
    40  H    9.054395   8.505563  10.061007   9.080758  10.819778
    41  C    7.288080   6.425640   7.741296   6.827310   8.548487
    42  H    8.017116   7.014990   7.691381   6.560293   8.271574
    43  H    6.251554   5.512545   6.871319   6.055204   7.785823
    44  C    7.434042   6.224217   7.950656   7.234462   8.850932
    45  O    6.600614   5.171184   7.282540   6.829035   8.344477
    46  N    8.702104   7.426408   9.105441   8.331399   9.910416
    47  H    9.044008   7.610147   9.455914   8.797925  10.292868
    48  H    9.428916   8.279536   9.760537   8.847631  10.467058
    49  Zn   5.113761   3.296943   5.830010   5.801005   7.130423
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762770   0.000000
    28  H    3.784120   3.845912   0.000000
    29  H    2.926773   2.859834   4.221805   0.000000
    30  H    4.963217   4.942061   4.251094   2.556878   0.000000
    31  O    7.592863   7.380215   5.018411   5.765456   3.437398
    32  H    8.261784   8.170444   5.789615   6.350473   3.877559
    33  H    7.934488   7.509038   5.422113   5.980692   3.764199
    34  C    9.493117  10.403963   6.925450   9.817934   8.626415
    35  H    9.257579  10.339374   7.111805   9.764590   8.777904
    36  H    9.069992   9.885909   6.311570   9.585814   8.539080
    37  H   10.627820  11.526521   7.999925  10.926807   9.647918
    38  C    9.227643  10.044683   6.577578   9.097385   7.598725
    39  H    9.737486  10.379919   6.764193   9.436309   7.753815
    40  H    9.891919  10.790048   7.487713   9.610045   8.016908
    41  C    7.659245   8.476474   5.152022   7.468842   6.071405
    42  H    7.260932   8.286682   5.270261   7.286211   6.166540
    43  H    7.160153   7.856416   4.308817   7.167629   5.928991
    44  C    7.669684   8.342847   5.246217   6.900533   5.110553
    45  O    7.185875   7.615592   4.552564   6.142424   4.171489
    46  N    8.505065   9.257649   6.440005   7.510935   5.597266
    47  H    8.745253   9.401121   6.808244   7.415242   5.309805
    48  H    9.074016   9.957512   7.137659   8.263180   6.484004
    49  Zn   6.227981   6.257816   3.217196   5.130062   3.345471
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977077   0.000000
    33  H    0.976446   1.615105   0.000000
    34  C    7.621945   7.556981   8.497796   0.000000
    35  H    8.210936   8.152904   9.121310   1.176825   0.000000
    36  H    7.520106   7.595420   8.337104   1.158929   1.891178
    37  H    8.418344   8.283781   9.277132   1.137495   1.832142
    38  C    6.379393   6.198126   7.282621   1.546645   2.268063
    39  H    6.022455   5.815684   6.861750   2.245143   3.239944
    40  H    6.866654   6.536218   7.794985   2.225609   2.609917
    41  C    5.316284   5.265326   6.248384   2.605041   2.928457
    42  H    6.017844   5.985979   6.962759   2.835699   2.675529
    43  H    5.118437   5.262569   5.979956   2.842926   3.291271
    44  C    4.160472   3.952529   5.128741   3.963464   4.329833
    45  O    2.907928   2.840708   3.870709   4.927445   5.391245
    46  N    4.751319   4.292816   5.710418   4.516590   4.760748
    47  H    4.412687   3.808448   5.327511   5.506951   5.773689
    48  H    5.759585   5.284718   6.717234   4.190522   4.303772
    49  Zn   2.067863   2.684413   2.781262   6.170123   6.672634
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.894077   0.000000
    38  C    2.256240   2.190216   0.000000
    39  H    2.654788   2.574059   1.151776   0.000000
    40  H    3.219125   2.507909   1.171455   1.851354   0.000000
    41  C    2.864104   3.592946   1.634987   2.272341   2.345136
    42  H    3.187083   3.874084   2.273925   3.206838   2.695103
    43  H    2.623256   3.886347   2.272422   2.617044   3.261238
    44  C    4.285022   4.806529   2.629727   2.865479   2.945402
    45  O    5.013699   5.794003   3.664789   3.629926   4.139324
    46  N    5.112575   5.189396   3.086535   3.381014   2.862729
    47  H    6.081245   6.140101   4.039964   4.184795   3.766294
    48  H    4.977429   4.748850   2.862299   3.352977   2.295764
    49  Zn   5.905537   7.100452   5.178153   5.021790   5.893197
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.138789   0.000000
    43  H    1.130977   1.840341   0.000000
    44  C    1.515522   2.170353   2.159038   0.000000
    45  O    2.466425   3.161954   2.571598   1.293372   0.000000
    46  N    2.457973   2.797723   3.376252   1.344099   2.272223
    47  H    3.397269   3.740157   4.209015   2.057245   2.502690
    48  H    2.630182   2.755899   3.711533   2.059604   3.196702
    49  Zn   3.892891   4.514194   3.419285   3.182164   1.981849
                   46         47         48         49
    46  N    0.000000
    47  H    1.015352   0.000000
    48  H    1.014267   1.741568   0.000000
    49  Zn   4.236705   4.333678   5.161050   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.462701   -4.460836    1.020081
      2          6           0        3.541678   -3.566734   -0.248107
      3          6           0        2.275095   -2.804171   -0.523631
      4          6           0        2.004744   -1.449891   -0.637797
      5          7           0        1.034724   -3.432497   -0.716300
      6          6           0        0.073852   -2.491057   -0.931058
      7          7           0        0.630144   -1.261427   -0.891673
      8          6           0       -4.191162   -1.886921    2.806557
      9          6           0       -4.879460   -0.819898    1.927903
     10          6           0       -3.953461   -0.212028    0.907919
     11          6           0       -2.602562   -0.390040    0.658126
     12          7           0       -4.367236    0.738930   -0.039502
     13          6           0       -3.306525    1.107062   -0.813293
     14          7           0       -2.205886    0.437075   -0.414436
     15          1           0        3.231288   -3.869574    1.914601
     16          1           0        4.426262   -4.954631    1.183784
     17          1           0        2.708712   -5.254355    0.922030
     18          1           0        4.356217   -2.841538   -0.137543
     19          1           0        3.792804   -4.188230   -1.120217
     20          1           0        2.696022   -0.625187   -0.569984
     21          1           0        0.879436   -4.434990   -0.693656
     22          1           0       -0.965978   -2.716881   -1.108303
     23          1           0       -3.817874   -2.723637    2.202695
     24          1           0       -3.357580   -1.459426    3.377925
     25          1           0       -4.908147   -2.293627    3.526749
     26          1           0       -5.282429   -0.023528    2.570696
     27          1           0       -5.739937   -1.271064    1.412378
     28          1           0       -1.908731   -1.027159    1.181289
     29          1           0       -5.312308    1.097035   -0.132903
     30          1           0       -3.360423    1.827722   -1.614074
     31          8           0       -0.407789    0.989895   -3.161880
     32          1           0        0.037356    1.798568   -3.482149
     33          1           0       -0.716793    0.433599   -3.902487
     34          6           0        3.928829    2.235582    2.981087
     35          1           0        3.427275    2.837033    3.859505
     36          1           0        3.698555    1.110507    3.136959
     37          1           0        5.041831    2.444926    3.087362
     38          6           0        3.467251    2.740221    1.593861
     39          1           0        4.018577    2.201590    0.737997
     40          1           0        3.744615    3.873166    1.485186
     41          6           0        1.864794    2.473086    1.409595
     42          1           0        1.304461    3.013749    2.240589
     43          1           0        1.660527    1.364809    1.505015
     44          6           0        1.332854    2.945657    0.071490
     45          8           0        0.705804    2.163137   -0.745383
     46          7           0        1.510939    4.233757   -0.268635
     47          1           0        1.147798    4.593719   -1.145844
     48          1           0        2.025716    4.867494    0.333130
     49         30           0       -0.318065    0.515487   -1.151173
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1999196      0.1589634      0.1202985
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1913.0890799835 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47312.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000193    0.000464    0.000236 Ang=  -0.06 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.07548881     A.U. after   10 cycles
            NFock= 10  Conv=0.56D-08     -V/T= 1.9600
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47312.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000055383   -0.000446239    0.000403989
      3        6           0.000055683    0.000641383    0.000225573
      4        6          -0.000002971    0.000193367   -0.000471318
      5        7           0.000092402   -0.000197998    0.000255317
      6        6           0.000455756    0.000159593   -0.000439166
      7        7          -0.000453060   -0.000401535    0.000399736
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000192758    0.000314030   -0.000184930
     10        6          -0.000226468   -0.000291717    0.000244967
     11        6           0.000144350   -0.000537099    0.000229171
     12        7           0.000122766   -0.000007560   -0.000025849
     13        6           0.000036871   -0.000335638    0.000274015
     14        7          -0.000153983    0.001030873   -0.000437222
     15        1           0.000071953    0.000470345   -0.000528535
     16        1          -0.000026554   -0.000092719   -0.000212325
     17        1           0.000048089   -0.000737698   -0.000014054
     18        1          -0.000086262    0.000732359   -0.000006537
     19        1          -0.000072655   -0.000417718    0.000495346
     20        1           0.000094730    0.000261145    0.000188198
     21        1          -0.000098254   -0.000177705    0.000001784
     22        1          -0.000044912   -0.000147870    0.000036027
     23        1          -0.000054010   -0.000220775    0.000141079
     24        1          -0.000037611    0.000263368   -0.000153966
     25        1          -0.000000387   -0.000043003   -0.000153846
     26        1           0.000004175    0.000200324   -0.000158507
     27        1           0.000042398   -0.000211327    0.000173095
     28        1          -0.000000844    0.000029007   -0.000219719
     29        1           0.000009046    0.000047701    0.000043710
     30        1           0.000017754    0.000210994    0.000155696
     31        8          -0.000399795    0.000026112   -0.000073688
     32        1           0.000104250   -0.000047065    0.000024581
     33        1           0.000092336   -0.000018297   -0.000030138
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.021775107    0.023249660   -0.025689502
     36        1          -0.002937272   -0.033725309   -0.009539715
     37        1           0.019436853    0.015934329   -0.000053416
     38        6           0.006312713   -0.006344244   -0.021908266
     39        1           0.018159069   -0.013085954    0.019119031
     40        1           0.005552742    0.036593319    0.009171948
     41        6          -0.010780803   -0.005188268    0.015433496
     42        1          -0.016103493    0.011106028   -0.012624808
     43        1          -0.000125390   -0.021743556   -0.004036487
     44        6           0.002357234    0.000428708    0.000749077
     45        8          -0.000466469    0.000248809    0.000502033
     46        7          -0.000919645    0.000060906    0.000002269
     47        1          -0.000388530   -0.000187270    0.000310441
     48        1           0.000450379    0.000042632   -0.000439819
     49       30           0.000197488   -0.000242262    0.000310211
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.036593319 RMS     0.007308701

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.040758473 RMS     0.005718566
 Search for a local minimum.
 Step number  79 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   79   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.00941547 RMS(Int)=  0.00001830
 Iteration  2 RMS(Cart)=  0.00003893 RMS(Int)=  0.00000190
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000190
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607  -0.00008   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00023   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00045   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00037   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00001   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00003   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872  -0.00109   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00716   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.02899   0.00000   0.00000   0.00000   4.72042
    R1        2.93605  -0.00134   0.00000  -0.00162  -0.00162   2.93443
    R2        2.07294  -0.00062   0.00000  -0.00076  -0.00076   2.07219
    R3        2.06930  -0.00006   0.00000  -0.00007  -0.00007   2.06923
    R4        2.07680  -0.00061   0.00000  -0.00075  -0.00075   2.07604
    R5        2.84192  -0.00026   0.00000  -0.00028  -0.00028   2.84164
    R6        2.07148  -0.00055   0.00000  -0.00068  -0.00068   2.07080
    R7        2.07861  -0.00055   0.00000  -0.00068  -0.00068   2.07793
    R8        2.61862  -0.00039   0.00000  -0.00039  -0.00039   2.61823
    R9        2.65265  -0.00004   0.00000  -0.00008  -0.00008   2.65257
   R10        2.66545  -0.00038   0.00000  -0.00041  -0.00041   2.66504
   R11        2.03758  -0.00028   0.00000  -0.00035  -0.00035   2.03723
   R12        2.57427   0.00017   0.00000   0.00017   0.00017   2.57444
   R13        1.91751  -0.00017   0.00000  -0.00021  -0.00021   1.91730
   R14        2.55148  -0.00008   0.00000  -0.00009  -0.00009   2.55139
   R15        2.03851  -0.00011   0.00000  -0.00014  -0.00014   2.03837
   R16        3.83752  -0.00036   0.00000  -0.00037  -0.00037   3.83715
   R17        2.91798  -0.00028   0.00000  -0.00035  -0.00035   2.91762
   R18        2.07361  -0.00019   0.00000  -0.00023  -0.00023   2.07338
   R19        2.07360  -0.00022   0.00000  -0.00027  -0.00027   2.07333
   R20        2.06850  -0.00012   0.00000  -0.00015  -0.00015   2.06835
   R21        2.84550  -0.00005   0.00000  -0.00007  -0.00007   2.84542
   R22        2.07850  -0.00020   0.00000  -0.00025  -0.00025   2.07825
   R23        2.07847  -0.00019   0.00000  -0.00023  -0.00023   2.07824
   R24        2.61781   0.00006   0.00000   0.00010   0.00010   2.61791
   R25        2.65447  -0.00019   0.00000  -0.00024  -0.00024   2.65423
   R26        2.66703  -0.00004   0.00000  -0.00004  -0.00004   2.66700
   R27        2.03619  -0.00013   0.00000  -0.00016  -0.00016   2.03604
   R28        2.57682  -0.00016   0.00000  -0.00022  -0.00022   2.57660
   R29        1.91798  -0.00001   0.00000  -0.00001  -0.00001   1.91797
   R30        2.54894  -0.00002   0.00000  -0.00002  -0.00002   2.54892
   R31        2.03837  -0.00024   0.00000  -0.00029  -0.00029   2.03808
   R32        3.83237   0.00012   0.00000   0.00015   0.00015   3.83252
   R33        1.84641   0.00000   0.00000   0.00000   0.00000   1.84640
   R34        1.84522   0.00002   0.00000   0.00002   0.00002   1.84523
   R35        3.90769   0.00008   0.00000   0.00010   0.00010   3.90780
   R36        2.22388  -0.04076   0.00000  -0.05000  -0.05000   2.17388
   R37        2.19006  -0.03503   0.00000  -0.04298  -0.04298   2.14708
   R38        2.14955  -0.02415   0.00000  -0.02963  -0.02963   2.11993
   R39        2.92273  -0.00511   0.00000  -0.00627  -0.00627   2.91646
   R40        2.17654  -0.02939   0.00000  -0.03605  -0.03605   2.14049
   R41        2.21373  -0.03789   0.00000  -0.04648  -0.04648   2.16725
   R42        3.08968  -0.02956   0.00000  -0.03625  -0.03625   3.05343
   R43        2.15200  -0.02324   0.00000  -0.02851  -0.02851   2.12349
   R44        2.13724  -0.02204   0.00000  -0.02704  -0.02704   2.11020
   R45        2.86392  -0.00074   0.00000  -0.00092  -0.00092   2.86301
   R46        2.44412  -0.00037   0.00000  -0.00039  -0.00039   2.44373
   R47        2.53998   0.00009   0.00000   0.00011   0.00011   2.54009
   R48        3.74515  -0.00016   0.00000  -0.00014  -0.00014   3.74501
   R49        1.91874  -0.00040   0.00000  -0.00049  -0.00049   1.91825
   R50        1.91669  -0.00039   0.00000  -0.00047  -0.00047   1.91621
    A1        1.94567  -0.00006   0.00000  -0.00007  -0.00007   1.94560
    A2        1.91431  -0.00019   0.00000  -0.00024  -0.00024   1.91408
    A3        1.95796  -0.00013   0.00000  -0.00016  -0.00016   1.95780
    A4        1.88261   0.00024   0.00000   0.00030   0.00030   1.88291
    A5        1.89358  -0.00011   0.00000  -0.00014  -0.00014   1.89344
    A6        1.86653   0.00028   0.00000   0.00034   0.00034   1.86688
    A7        1.98071  -0.00086   0.00000  -0.00099  -0.00099   1.97972
    A8        1.91363   0.00007   0.00000   0.00010   0.00010   1.91372
    A9        1.91094   0.00013   0.00000   0.00011   0.00012   1.91105
   A10        1.88477   0.00056   0.00000   0.00066   0.00066   1.88544
   A11        1.91084   0.00041   0.00000   0.00048   0.00048   1.91131
   A12        1.85889  -0.00027   0.00000  -0.00032  -0.00032   1.85857
   A13        2.31172  -0.00045   0.00000  -0.00045  -0.00045   2.31127
   A14        2.14406   0.00051   0.00000   0.00053   0.00053   2.14459
   A15        1.82736  -0.00006   0.00000  -0.00008  -0.00008   1.82728
   A16        1.91298   0.00014   0.00000   0.00014   0.00014   1.91313
   A17        2.23604  -0.00016   0.00000  -0.00018  -0.00018   2.23585
   A18        2.13403   0.00002   0.00000   0.00004   0.00004   2.13407
   A19        1.91301   0.00005   0.00000   0.00007   0.00007   1.91308
   A20        2.18266  -0.00014   0.00000  -0.00017  -0.00017   2.18249
   A21        2.18750   0.00008   0.00000   0.00010   0.00010   2.18760
   A22        1.91153  -0.00028   0.00000  -0.00030  -0.00030   1.91122
   A23        2.16657   0.00025   0.00000   0.00028   0.00028   2.16685
   A24        2.20508   0.00004   0.00000   0.00002   0.00002   2.20510
   A25        1.85990   0.00016   0.00000   0.00016   0.00016   1.86006
   A26        2.20802   0.00009   0.00000   0.00034   0.00034   2.20836
   A27        2.21527  -0.00025   0.00000  -0.00051  -0.00051   2.21476
   A28        1.94487   0.00011   0.00000   0.00014   0.00014   1.94501
   A29        1.94519   0.00016   0.00000   0.00019   0.00019   1.94538
   A30        1.91683  -0.00015   0.00000  -0.00019  -0.00019   1.91664
   A31        1.90201  -0.00021   0.00000  -0.00026  -0.00026   1.90175
   A32        1.87715   0.00003   0.00000   0.00004   0.00004   1.87720
   A33        1.87523   0.00005   0.00000   0.00007   0.00007   1.87530
   A34        1.97174   0.00039   0.00000   0.00049   0.00049   1.97223
   A35        1.90825   0.00000   0.00000  -0.00001  -0.00001   1.90825
   A36        1.90920  -0.00016   0.00000  -0.00019  -0.00019   1.90901
   A37        1.90592  -0.00014   0.00000  -0.00017  -0.00017   1.90575
   A38        1.90626  -0.00007   0.00000  -0.00008  -0.00008   1.90618
   A39        1.85906  -0.00006   0.00000  -0.00007  -0.00007   1.85900
   A40        2.30497   0.00056   0.00000   0.00072   0.00072   2.30569
   A41        2.15199  -0.00058   0.00000  -0.00076  -0.00076   2.15123
   A42        1.82619   0.00002   0.00000   0.00004   0.00003   1.82623
   A43        1.91327   0.00001   0.00000   0.00000   0.00000   1.91326
   A44        2.23492   0.00012   0.00000   0.00016   0.00016   2.23508
   A45        2.13475  -0.00012   0.00000  -0.00014  -0.00014   2.13460
   A46        1.91386  -0.00004   0.00000  -0.00005  -0.00005   1.91380
   A47        2.18367  -0.00004   0.00000  -0.00005  -0.00005   2.18362
   A48        2.18566   0.00008   0.00000   0.00010   0.00010   2.18576
   A49        1.91011   0.00015   0.00000   0.00020   0.00020   1.91031
   A50        2.16854  -0.00012   0.00000  -0.00016  -0.00016   2.16838
   A51        2.20453  -0.00003   0.00000  -0.00004  -0.00004   2.20449
   A52        1.86134  -0.00014   0.00000  -0.00018  -0.00018   1.86117
   A53        2.16564   0.00023   0.00000   0.00037   0.00037   2.16601
   A54        2.25616  -0.00009   0.00000  -0.00019  -0.00019   2.25597
   A55        1.94667   0.00001   0.00000   0.00001   0.00001   1.94667
   A56        2.08155  -0.00004   0.00000  -0.00005  -0.00005   2.08150
   A57        2.24022   0.00005   0.00000   0.00006   0.00006   2.24029
   A58        1.88712  -0.00010   0.00000  -0.00013  -0.00013   1.88699
   A59        1.82680   0.00137   0.00000   0.00168   0.00169   1.82849
   A60        1.95578  -0.00323   0.00000  -0.00396  -0.00396   1.95182
   A61        1.93962  -0.00578   0.00000  -0.00709  -0.00709   1.93252
   A62        1.95852   0.00115   0.00000   0.00141   0.00141   1.95993
   A63        1.89206   0.00639   0.00000   0.00784   0.00784   1.89990
   A64        1.95094  -0.00351   0.00000  -0.00429  -0.00429   1.94664
   A65        1.90509   0.00048   0.00000   0.00055   0.00057   1.90565
   A66        1.91801   0.00646   0.00000   0.00795   0.00796   1.92597
   A67        1.84420   0.00198   0.00000   0.00243   0.00242   1.84662
   A68        1.88493  -0.00022   0.00000  -0.00028  -0.00028   1.88466
   A69        1.96018  -0.00559   0.00000  -0.00687  -0.00687   1.95331
   A70        1.89910  -0.00140   0.00000  -0.00174  -0.00175   1.89736
   A71        1.90458  -0.00162   0.00000  -0.00194  -0.00194   1.90263
   A72        1.97422   0.00229   0.00000   0.00276   0.00276   1.97698
   A73        1.89105   0.00001   0.00000   0.00001   0.00000   1.89105
   A74        1.90027   0.00029   0.00000   0.00035   0.00035   1.90062
   A75        1.89300   0.00037   0.00000   0.00049   0.00049   1.89349
   A76        2.14023  -0.00009   0.00000   0.00019   0.00019   2.14042
   A77        2.06661  -0.00013   0.00000  -0.00030  -0.00030   2.06631
   A78        2.07628   0.00023   0.00000   0.00011   0.00011   2.07639
   A79        2.10713   0.00006   0.00000   0.00007   0.00007   2.10720
   A80        2.11286   0.00038   0.00000   0.00047   0.00047   2.11332
   A81        2.06302  -0.00044   0.00000  -0.00054  -0.00054   2.06248
   A82        1.93307  -0.00030   0.00000  -0.00041  -0.00041   1.93266
   A83        1.92331   0.00025   0.00000   0.00020   0.00020   1.92352
   A84        2.04887  -0.00029   0.00000  -0.00012  -0.00012   2.04875
   A85        1.89834  -0.00001   0.00000   0.00006   0.00006   1.89840
   A86        2.02492   0.00068   0.00000   0.00074   0.00074   2.02566
   A87        1.60158  -0.00031   0.00000  -0.00046  -0.00046   1.60112
   A88        2.78824   0.00093   0.00000   0.00125   0.00125   2.78949
   A89        3.55752  -0.00034   0.00000  -0.00092  -0.00092   3.55660
    D1       -1.01885   0.00008   0.00000   0.00008   0.00008  -1.01877
    D2        1.09021   0.00026   0.00000   0.00033   0.00033   1.09054
    D3        3.12366   0.00005   0.00000   0.00007   0.00007   3.12373
    D4       -3.10275  -0.00007   0.00000  -0.00009  -0.00010  -3.10285
    D5       -0.99369   0.00012   0.00000   0.00016   0.00016  -0.99354
    D6        1.03976  -0.00009   0.00000  -0.00011  -0.00011   1.03965
    D7        1.10885  -0.00021   0.00000  -0.00027  -0.00027   1.10858
    D8       -3.06528  -0.00002   0.00000  -0.00002  -0.00002  -3.06529
    D9       -1.03183  -0.00023   0.00000  -0.00028  -0.00028  -1.03210
   D10        2.11567  -0.00005   0.00000   0.00001   0.00001   2.11568
   D11       -1.01488   0.00005   0.00000   0.00011   0.00011  -1.01477
   D12       -0.00956   0.00003   0.00000   0.00006   0.00006  -0.00950
   D13       -3.14011   0.00013   0.00000   0.00016   0.00016  -3.13994
   D14       -2.02678  -0.00018   0.00000  -0.00018  -0.00018  -2.02696
   D15        1.12585  -0.00008   0.00000  -0.00008  -0.00008   1.12577
   D16       -3.13018   0.00018   0.00000   0.00016   0.00016  -3.13002
   D17        0.02883  -0.00005   0.00000  -0.00006  -0.00006   0.02877
   D18        0.00182   0.00009   0.00000   0.00008   0.00008   0.00190
   D19       -3.12236  -0.00013   0.00000  -0.00014  -0.00014  -3.12250
   D20        3.13040  -0.00007   0.00000  -0.00005  -0.00005   3.13035
   D21       -0.00599  -0.00007   0.00000  -0.00007  -0.00007  -0.00606
   D22       -0.00277   0.00001   0.00000   0.00003   0.00003  -0.00274
   D23       -3.13916   0.00001   0.00000   0.00001   0.00001  -3.13915
   D24       -0.00025  -0.00016   0.00000  -0.00016  -0.00016  -0.00040
   D25       -3.13915  -0.00018   0.00000  -0.00013  -0.00013  -3.13928
   D26        3.12514   0.00004   0.00000   0.00004   0.00004   3.12519
   D27       -0.01375   0.00003   0.00000   0.00007   0.00007  -0.01369
   D28        0.00275  -0.00012   0.00000  -0.00013  -0.00013   0.00261
   D29        3.13947   0.00005   0.00000   0.00003   0.00003   3.13950
   D30        3.13912  -0.00012   0.00000  -0.00011  -0.00011   3.13900
   D31       -0.00734   0.00005   0.00000   0.00005   0.00005  -0.00729
   D32       -0.00152   0.00017   0.00000   0.00018   0.00018  -0.00135
   D33        3.13736   0.00018   0.00000   0.00015   0.00015   3.13751
   D34       -3.13812   0.00000   0.00000   0.00001   0.00001  -3.13811
   D35        0.00077   0.00001   0.00000  -0.00002  -0.00002   0.00075
   D36       -2.55460  -0.00018   0.00000  -0.00026  -0.00026  -2.55487
   D37        1.62722  -0.00014   0.00000  -0.00020  -0.00020   1.62702
   D38       -0.17315   0.00024   0.00000   0.00030   0.00030  -0.17285
   D39        0.59022  -0.00019   0.00000  -0.00023  -0.00023   0.58999
   D40       -1.51114  -0.00015   0.00000  -0.00017  -0.00017  -1.51131
   D41        2.97168   0.00022   0.00000   0.00033   0.00033   2.97200
   D42       -1.06295   0.00004   0.00000   0.00005   0.00005  -1.06290
   D43        3.09401  -0.00004   0.00000  -0.00005  -0.00005   3.09396
   D44        1.06439   0.00012   0.00000   0.00014   0.00014   1.06453
   D45        1.06596  -0.00004   0.00000  -0.00005  -0.00005   1.06591
   D46       -1.06026  -0.00013   0.00000  -0.00016  -0.00016  -1.06042
   D47       -3.08988   0.00003   0.00000   0.00004   0.00004  -3.08984
   D48       -3.14118   0.00003   0.00000   0.00003   0.00003  -3.14115
   D49        1.01578  -0.00006   0.00000  -0.00007  -0.00007   1.01570
   D50       -1.01384   0.00010   0.00000   0.00012   0.00012  -1.01372
   D51       -0.05799  -0.00003   0.00000  -0.00004  -0.00004  -0.05802
   D52        3.09364  -0.00018   0.00000  -0.00021  -0.00021   3.09342
   D53        2.06955   0.00013   0.00000   0.00016   0.00016   2.06971
   D54       -1.06201  -0.00001   0.00000  -0.00002  -0.00002  -1.06203
   D55       -2.18698  -0.00005   0.00000  -0.00006  -0.00006  -2.18705
   D56        0.96464  -0.00020   0.00000  -0.00024  -0.00024   0.96440
   D57       -3.13039  -0.00036   0.00000  -0.00044  -0.00044  -3.13083
   D58       -0.01268  -0.00004   0.00000  -0.00004  -0.00004  -0.01272
   D59        0.00254  -0.00024   0.00000  -0.00029  -0.00029   0.00225
   D60        3.12025   0.00008   0.00000   0.00011   0.00011   3.12035
   D61        3.13265   0.00026   0.00000   0.00032   0.00033   3.13298
   D62       -0.00875   0.00012   0.00000   0.00014   0.00014  -0.00861
   D63       -0.00125   0.00015   0.00000   0.00018   0.00019  -0.00106
   D64        3.14054   0.00000   0.00000   0.00000   0.00000   3.14054
   D65       -0.00294   0.00024   0.00000   0.00029   0.00029  -0.00265
   D66       -3.13548   0.00019   0.00000   0.00024   0.00024  -3.13525
   D67       -3.12228  -0.00006   0.00000  -0.00008  -0.00008  -3.12236
   D68        0.02836  -0.00011   0.00000  -0.00014  -0.00014   0.02822
   D69       -0.00056  -0.00001   0.00000  -0.00001  -0.00001  -0.00057
   D70       -3.13887  -0.00014   0.00000  -0.00017  -0.00017  -3.13904
   D71        3.14084   0.00014   0.00000   0.00017   0.00017   3.14101
   D72        0.00253   0.00001   0.00000   0.00001   0.00001   0.00254
   D73        0.00211  -0.00014   0.00000  -0.00017  -0.00017   0.00194
   D74        3.13402  -0.00008   0.00000  -0.00011  -0.00011   3.13391
   D75        3.14033   0.00000   0.00000  -0.00001  -0.00001   3.14033
   D76       -0.01094   0.00005   0.00000   0.00006   0.00006  -0.01088
   D77        0.50641  -0.00015   0.00000  -0.00008  -0.00008   0.50633
   D78        2.62258  -0.00003   0.00000  -0.00005  -0.00005   2.62253
   D79       -1.88637  -0.00010   0.00000  -0.00023  -0.00023  -1.88661
   D80       -2.62398  -0.00021   0.00000  -0.00015  -0.00015  -2.62413
   D81       -0.50782  -0.00010   0.00000  -0.00012  -0.00012  -0.50794
   D82        1.26642  -0.00016   0.00000  -0.00030  -0.00030   1.26611
   D83       -2.05978   0.00000   0.00000  -0.00010  -0.00010  -2.05988
   D84        2.10127   0.00021   0.00000   0.00025   0.00025   2.10152
   D85        0.03666  -0.00040   0.00000  -0.00038  -0.00038   0.03628
   D86        0.88150   0.00011   0.00000   0.00003   0.00003   0.88153
   D87       -1.24064   0.00032   0.00000   0.00038   0.00038  -1.24026
   D88        2.97794  -0.00029   0.00000  -0.00025  -0.00025   2.97769
   D89        3.06825   0.00145   0.00000   0.00177   0.00177   3.07002
   D90        1.03450   0.00079   0.00000   0.00097   0.00097   1.03548
   D91       -1.12232   0.00322   0.00000   0.00396   0.00395  -1.11837
   D92       -1.08785  -0.00021   0.00000  -0.00027  -0.00027  -1.08812
   D93       -3.12160  -0.00087   0.00000  -0.00107  -0.00107  -3.12266
   D94        1.00477   0.00156   0.00000   0.00192   0.00191   1.00668
   D95        1.06092  -0.00227   0.00000  -0.00280  -0.00279   1.05813
   D96       -0.97282  -0.00293   0.00000  -0.00360  -0.00359  -0.97641
   D97       -3.12965  -0.00050   0.00000  -0.00061  -0.00061  -3.13026
   D98        1.02445  -0.00009   0.00000  -0.00013  -0.00014   1.02431
   D99       -1.03576   0.00163   0.00000   0.00197   0.00196  -1.03381
   D100       3.13862   0.00079   0.00000   0.00089   0.00088   3.13951
   D101      -3.12642  -0.00059   0.00000  -0.00071  -0.00071  -3.12713
   D102       1.09655   0.00113   0.00000   0.00139   0.00139   1.09794
   D103      -1.01225   0.00029   0.00000   0.00031   0.00031  -1.01193
   D104      -1.09982  -0.00147   0.00000  -0.00179  -0.00178  -1.10160
   D105       3.12316   0.00025   0.00000   0.00031   0.00031   3.12347
   D106       1.01436  -0.00058   0.00000  -0.00077  -0.00076   1.01360
   D107       2.16483  -0.00024   0.00000  -0.00024  -0.00024   2.16460
   D108      -0.98880   0.00014   0.00000   0.00025   0.00025  -0.98855
   D109      -2.00484  -0.00032   0.00000  -0.00039  -0.00039  -2.00523
   D110       1.12472   0.00006   0.00000   0.00009   0.00009   1.12481
   D111       0.04948   0.00007   0.00000   0.00009   0.00009   0.04957
   D112      -3.10415   0.00045   0.00000   0.00057   0.00057  -3.10357
   D113      -0.73951   0.00032   0.00000   0.00026   0.00026  -0.73925
   D114       1.44496   0.00053   0.00000   0.00066   0.00066   1.44562
   D115      -2.80453   0.00052   0.00000   0.00053   0.00053  -2.80400
   D116       2.54303  -0.00036   0.00000  -0.00047  -0.00047   2.54256
   D117      -1.55569  -0.00016   0.00000  -0.00007  -0.00007  -1.55576
   D118       0.47800  -0.00017   0.00000  -0.00020  -0.00020   0.47780
   D119      -3.11373  -0.00037   0.00000  -0.00047  -0.00047  -3.11420
   D120       0.04877  -0.00039   0.00000  -0.00050  -0.00050   0.04827
   D121       0.01628  -0.00001   0.00000   0.00000   0.00000   0.01628
   D122      -3.10441  -0.00003   0.00000  -0.00003  -0.00003  -3.10444
         Item               Value     Threshold  Converged?
 Maximum Force            0.040758     0.000450     NO 
 RMS     Force            0.005514     0.000300     NO 
 Maximum Displacement     0.051702     0.001800     NO 
 RMS     Displacement     0.009428     0.001200     NO 
 Predicted change in Energy=-8.158624D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.089016    2.648936    0.421657
      3          6           0       -2.727481    2.254199   -0.079946
      4          6           0       -2.190865    1.037112   -0.467726
      5          7           0       -1.676687    3.172001   -0.234188
      6          6           0       -0.567584    2.525006   -0.689424
      7          7           0       -0.843744    1.212752   -0.846268
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.909008    1.569743    1.452164
     10          6           0        4.026277    0.948519    0.402355
     11          6           0        2.649279    0.852845    0.284530
     12          7           0        4.526176    0.292110   -0.734309
     13          6           0        3.489628   -0.171731   -1.488956
     14          7           0        2.322192    0.151465   -0.895676
     15          1           0       -3.613990    2.641425    2.574504
     16          1           0       -5.084273    3.533414    2.148518
     17          1           0       -3.508246    4.256464    1.830366
     18          1           0       -4.714570    1.749600    0.448069
     19          1           0       -4.560020    3.335733   -0.296376
     20          1           0       -2.680424    0.077581   -0.510570
     21          1           0       -1.735600    4.164501   -0.032024
     22          1           0        0.375309    3.008400   -0.891374
     23          1           0        3.506144    3.106500    2.156687
     24          1           0        3.455830    1.590657    3.099867
     25          1           0        4.801995    2.718262    3.295233
     26          1           0        5.539515    0.789214    1.902404
     27          1           0        5.592436    2.285802    0.972938
     28          1           0        1.897516    1.216386    0.965362
     29          1           0        5.509698    0.180624   -0.958743
     30          1           0        3.607368   -0.714261   -2.413602
     31          8           0        0.393715   -0.322899   -3.568565
     32          1           0        0.097904   -1.145400   -4.005215
     33          1           0        0.495271    0.406677   -4.209558
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.182304   -4.149097    3.192682
     36          1           0       -2.881673   -2.470429    2.846170
     37          1           0       -3.889258   -4.017247    2.637244
     38          6           0       -2.465711   -3.688829    1.017029
     39          1           0       -3.196607   -3.160869    0.331426
     40          1           0       -2.499559   -4.795258    0.717104
     41          6           0       -1.003449   -3.043890    0.778976
     42          1           0       -0.265070   -3.569799    1.442995
     43          1           0       -1.030065   -1.965531    1.067742
     44          6           0       -0.531054   -3.145239   -0.656959
     45          8           0       -0.176436   -2.112036   -1.349070
     46          7           0       -0.467830   -4.362008   -1.224615
     47          1           0       -0.133923   -4.473552   -2.176707
     48          1           0       -0.768110   -5.190216   -0.722487
     49         30           0        0.425153   -0.230060   -1.502972
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552834   0.000000
     3  C    2.555272   1.503729   0.000000
     4  C    3.731619   2.644231   1.385507   0.000000
     5  N    3.155802   2.554028   1.403681   2.208319   0.000000
     6  C    4.377085   3.694637   2.260521   2.213147   1.362333
     7  N    4.679243   3.768561   2.284804   1.410276   2.215196
     8  C    8.270317   8.483785   7.332547   7.104591   6.489812
     9  C    9.145505   9.120912   7.818683   7.374135   6.984439
    10  C    8.545001   8.291548   6.895699   6.278355   6.154093
    11  C    7.310840   6.974909   5.568320   4.901718   4.935741
    12  N    9.455877   9.006243   7.542780   6.763485   6.857070
    13  C    8.951687   8.309179   6.820769   5.896797   6.280589
    14  N    7.624671   7.005449   5.530470   4.619003   5.054922
    15  H    1.096555   2.204643   2.825234   3.722132   3.453028
    16  H    1.094989   2.180570   3.486677   4.631206   4.173674
    17  H    1.098595   2.214926   2.875404   4.169046   2.965307
    18  H    2.180928   1.095820   2.117060   2.777662   3.423074
    19  H    2.181759   1.099594   2.138868   3.305437   2.888648
    20  H    4.220082   3.076531   2.219305   1.078055   3.264860
    21  H    3.099120   2.835724   2.152994   3.190246   1.014592
    22  H    5.212685   4.667276   3.294623   3.263542   2.160867
    23  H    7.577967   7.804238   6.677351   6.604984   5.708091
    24  H    7.815658   8.075733   6.984614   6.702186   6.321337
    25  H    9.003986   9.344106   8.264394   8.117033   7.391618
    26  H    9.926591   9.917650   8.626651   8.089360   7.894065
    27  H    9.745911   9.703932   8.386333   8.013396   7.421769
    28  H    6.374376   6.179513   4.853898   4.335982   4.247150
    29  H   10.447937  10.006667   8.539503   7.763591   7.817765
    30  H    9.642755   8.864768   7.374822   6.361858   6.911882
    31  O    7.883706   6.696906   5.343571   4.259681   5.255374
    32  H    8.435409   7.178055   5.911667   4.745066   6.000814
    33  H    8.101333   6.891413   5.554562   4.649095   5.307353
    34  C    6.993200   6.650421   6.354468   5.506965   7.356562
    35  H    7.810231   7.584681   7.211762   6.347867   8.099232
    36  H    5.984714   5.791704   5.559500   4.874624   6.540460
    37  H    7.371527   7.027569   6.932812   6.170245   8.051452
    38  C    7.221898   6.569387   6.049087   4.961305   7.018482
    39  H    6.695454   5.878637   5.450896   4.390126   6.537226
    40  H    8.326551   7.617722   7.098033   5.959500   8.065934
    41  C    7.127155   6.485111   5.637355   4.429311   6.333802
    42  H    7.865357   7.371456   6.503981   5.346323   7.089251
    43  H    6.129960   5.573860   4.690899   3.566649   5.339231
    44  C    7.764040   6.884400   5.857573   4.503647   6.434184
    45  O    7.386594   6.411755   5.213685   3.840810   5.604887
    46  N    9.003201   8.060802   7.084524   5.717711   7.694386
    47  H    9.592251   8.551263   7.509033   6.125279   8.037909
    48  H    9.463947   8.590099   7.724721   6.392867   8.425594
    49  Zn   6.613819   5.689511   4.258596   3.085613   4.195422
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350138   0.000000
     8  C    5.703916   6.110477   0.000000
     9  C    5.957516   6.205190   1.543940   0.000000
    10  C    4.978037   5.034479   2.543176   1.505733   0.000000
    11  C    3.754053   3.689098   3.064066   2.642667   1.385337
    12  N    5.561855   5.449418   3.876082   2.561165   1.404555
    13  C    4.936863   4.594339   4.780378   3.701021   2.262744
    14  N    3.745269   3.339449   4.441552   3.770342   2.285626
    15  H    4.466248   4.627856   7.734201   8.663120   8.121444
    16  H    5.428746   5.686502   9.289682  10.208163   9.629792
    17  H    4.242025   4.850579   7.904734   8.843736   8.351691
    18  H    4.369512   4.116651   9.092406   9.677490   8.777598
    19  H    4.092836   4.315106   9.191384   9.789719   8.939324
    20  H    3.238205   2.185109   7.776063   7.979872   6.824354
    21  H    2.117636   3.189236   6.667439   7.286041   6.612900
    22  H    1.078658   2.170824   5.139751   5.302483   4.387073
    23  H    5.003373   5.614761   1.097187   2.196817   2.829329
    24  H    5.605319   5.848173   1.097159   2.197063   2.830958
    25  H    6.689337   7.161911   1.094524   2.174271   3.478861
    26  H    6.857639   6.962799   2.171995   1.099764   2.136683
    27  H    6.384867   6.773873   2.172558   1.099760   2.136995
    28  H    3.244615   3.285806   2.933138   3.070981   2.218187
    29  H    6.519357   6.437714   4.335156   2.846568   2.154713
    30  H    5.558404   5.097284   5.833517   4.674942   3.296958
    31  O    4.162223   3.361611   7.631192   7.012680   5.529938
    32  H    4.990913   4.052965   8.428390   7.765417   6.264446
    33  H    4.243621   3.708697   7.904790   7.272475   5.833638
    34  C    7.240625   6.166383   9.108224   9.378881   8.503834
    35  H    7.888074   6.845019   9.024388   9.274764   8.504005
    36  H    6.542920   5.599382   8.463230   8.885998   8.085865
    37  H    8.056135   6.983044  10.186805  10.489441   9.607771
    38  C    6.717634   5.488912   9.020458   9.067988   8.001795
    39  H    6.346895   5.104066   9.384932   9.451759   8.310365
    40  H    7.700461   6.425110   9.863082   9.794918   8.699228
    41  C    5.775705   4.559158   7.600692   7.529670   6.432675
    42  H    6.464161   5.333703   7.397070   7.292878   6.317736
    43  H    4.844218   3.714786   6.838281   6.922322   5.873757
    44  C    5.670455   4.373293   7.838178   7.501582   6.216933
    45  O    4.700030   3.428166   7.283419   6.874893   5.486099
    46  N    6.908497   5.600214   8.918077   8.441635   7.144629
    47  H    7.167976   5.882853   9.284384   8.667253   7.304634
    48  H    7.717898   6.404611   9.514233   9.091525   7.869910
    49  Zn   3.039370   2.030533   6.038378   5.663663   4.241157
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207985   0.000000
    13  C    2.213864   1.363478   0.000000
    14  N    1.411313   2.214355   1.348831   0.000000
    15  H    6.904458   9.095594   8.653724   7.313023   0.000000
    16  H    8.394506  10.544073  10.023528   8.692550   1.771677
    17  H    7.203425   9.319098   8.921717   7.633893   1.781369
    18  H    7.420053   9.429405   8.645950   7.340007   2.555064
    19  H    7.646972   9.592413   8.861229   7.606810   3.101449
    20  H    5.444167   7.213264   6.252115   5.017961   4.118558
    21  H    5.504038   7.395840   6.944679   5.772004   3.555573
    22  H    3.346656   4.963124   4.491027   3.457232   5.297310
    23  H    3.052564   4.161624   4.902834   4.410317   7.147529
    24  H    3.020102   4.187215   4.915735   4.395540   7.166762
    25  H    4.144672   4.711634   5.741327   5.504688   8.447140
    26  H    3.312858   2.868139   4.077594   4.311280   9.363176
    27  H    3.345063   2.833092   4.064750   4.329158   9.351458
    28  H    1.077424   3.263897   3.238112   2.185834   5.915807
    29  H    3.190549   1.014946   2.118009   3.188264  10.088660
    30  H    3.263996   2.162641   1.078504   2.169160   9.396267
    31  O    4.616956   5.048612   3.732600   3.329922   7.911144
    32  H    5.376282   5.689891   4.333980   4.037146   8.450497
    33  H    5.003563   5.323408   4.086858   3.792702   8.240365
    34  C    7.406251   8.946876   8.238225   7.230092   6.237395
    35  H    7.537969   8.952613   8.361100   7.449831   6.967284
    36  H    6.942448   8.679152   8.041816   6.925023   5.171184
    37  H    8.485607  10.037801   9.287706   8.272955   6.664654
    38  C    6.879425   8.234169   7.356358   6.428865   6.619394
    39  H    7.091297   8.526444   7.546819   6.552441   6.234759
    40  H    7.654980   8.794820   7.881247   7.093687   7.745717
    41  C    5.363902   6.632923   5.794873   4.906591   6.508583
    42  H    5.421740   6.527713   5.851578   5.100109   7.146669
    43  H    4.700451   6.262280   5.493819   4.424286   5.492818
    44  C    5.194766   6.115302   5.069502   4.366491   7.309742
    45  O    4.409516   5.317181   4.150226   3.401785   7.057379
    46  N    6.260078   6.844071   5.769728   5.316376   8.566195
    47  H    6.494183   6.819719   5.666462   5.391133   9.236220
    48  H    7.015071   7.621385   6.625783   6.173615   8.961238
    49  Zn   3.051980   4.204985   3.065062   2.028084   6.417625
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762920   0.000000
    18  H    2.492027   3.106498   0.000000
    19  H    2.508272   2.544996   1.758949   0.000000
    20  H    4.979159   4.860898   2.802211   3.767534   0.000000
    21  H    4.045572   2.572786   3.864778   2.955350   4.221921
    22  H    6.270855   4.903828   5.411613   4.981832   4.251144
    23  H    8.601023   7.115515   8.505333   8.434042   7.386625
    24  H    8.809809   7.564160   8.591434   8.878829   7.278618
    25  H    9.985877   8.577412   9.980464  10.046306   8.800224
    26  H   10.975249   9.689632  10.401139  10.645186   8.596293
    27  H   10.813448   9.350995  10.334282  10.285227   8.690067
    28  H    7.450762   6.261994   6.653690   6.912553   4.942953
    29  H   11.538133  10.281775  10.439179  10.573205   8.203023
    30  H   10.695808   9.661848   9.138622   9.359023   6.617014
    31  O    8.807073   8.083582   6.820790   6.973686   4.354544
    32  H    9.306701   8.731463   7.167473   7.451999   4.628967
    33  H    9.018478   8.205467   7.116135   7.031951   4.886293
    34  C    7.429105   7.862175   5.973355   7.620832   4.718422
    35  H    8.278446   8.617858   6.981396   8.593587   5.641543
    36  H    6.433063   6.831950   5.188356   6.812045   4.219071
    37  H    7.660247   8.321690   6.223355   7.944958   5.304491
    38  C    7.765174   8.054568   5.912494   7.446853   4.070074
    39  H    7.188778   7.573689   5.141062   6.667748   3.385699
    40  H    8.837220   9.175536   6.914753   8.449003   5.028365
    41  C    7.860642   7.789390   6.071199   7.382761   3.770776
    42  H    8.612672   8.480486   7.005993   8.316152   4.791006
    43  H    6.916869   6.740638   5.268944   6.513433   3.064158
    44  C    8.556104   8.356773   6.533172   7.639737   3.876569
    45  O    8.257789   7.859233   6.223873   7.071220   3.430373
    46  N    9.748192   9.636134   7.627871   8.767146   5.011525
    47  H   10.359780  10.181152   8.160845   9.171200   5.474805
    48  H   10.147594  10.161947   8.068816   9.340876   5.608167
    49  Zn   7.605977   6.834593   5.843147   6.246815   3.274770
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555580   0.000000
    23  H    5.778035   4.370631   0.000000
    24  H    6.586680   5.237328   1.786029   0.000000
    25  H    7.476790   6.099787   1.768120   1.766867   0.000000
    26  H    8.249962   6.276862   3.093392   2.533371   2.491011
    27  H    7.631486   5.587148   2.535236   3.093887   2.490958
    28  H    4.783899   2.995980   2.753084   2.669182   4.014964
    29  H    8.320122   5.861979   4.720263   4.762235   5.003675
    30  H    7.617187   5.159611   5.957852   5.977788   6.767581
    31  O    6.097365   4.273786   7.363864   7.583286   8.705936
    32  H    6.880627   5.198751   8.225800   8.321290   9.505414
    33  H    6.045645   4.218258   7.542113   7.974610   8.956182
    34  C    8.200560   8.069056   9.230874   8.180864   9.946560
    35  H    8.928280   8.628480   9.277684   8.046239   9.795487
    36  H    7.322553   7.388825   8.507745   7.531317   9.282399
    37  H    8.871541   8.944126  10.279624   9.252726  11.015349
    38  C    7.956656   7.521055   9.118024   8.202185   9.952919
    39  H    7.478482   7.232822   9.356194   8.631118  10.359826
    40  H    9.023420   8.470486  10.028890   9.051195  10.789459
    41  C    7.290725   6.428161   7.749955   6.837451   8.557869
    42  H    8.009841   7.009427   7.700934   6.574241   8.285267
    43  H    6.267740   5.527496   6.891190   6.074477   7.804650
    44  C    7.434633   6.224445   7.956117   7.241388   8.856742
    45  O    6.600039   5.170374   7.285935   6.833472   8.347821
    46  N    8.702348   7.425957   9.110668   8.338493   9.916164
    47  H    9.043285   7.608614   9.459682   8.803590  10.296971
    48  H    9.429927   8.279689   9.767005   8.856202  10.474359
    49  Zn   5.113190   3.296082   5.832515   5.803976   7.132470
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762522   0.000000
    28  H    3.784796   3.846576   0.000000
    29  H    2.925309   2.858323   4.221711   0.000000
    30  H    4.962009   4.940600   4.250692   2.556618   0.000000
    31  O    7.592598   7.379517   5.018696   5.765240   3.437247
    32  H    8.261587   8.169764   5.789928   6.350342   3.877557
    33  H    7.933902   7.508027   5.422335   5.980249   3.763921
    34  C    9.489760  10.399703   6.920377   9.809938   8.616043
    35  H    9.256253  10.333527   7.098893   9.754369   8.760640
    36  H    9.079227   9.896527   6.322237   9.587521   8.535629
    37  H   10.608667  11.506558   7.979527  10.903835   9.623937
    38  C    9.215226  10.031545   6.565177   9.082043   7.582847
    39  H    9.715501  10.359781   6.746283   9.414344   7.734025
    40  H    9.859917  10.755800   7.452231   9.576850   7.984385
    41  C    7.665843   8.482272   5.157546   7.472499   6.072837
    42  H    7.273600   8.295746   5.273754   7.292597   6.166297
    43  H    7.172493   7.870219   4.325021   7.175035   5.932219
    44  C    7.673464   8.345651   5.249157   6.902400   5.110966
    45  O    7.187589   7.616600   4.553709   6.143352   4.171831
    46  N    8.508908   9.260099   6.442774   7.512459   5.597051
    47  H    8.747785   9.402144   6.809900   7.415878   5.309015
    48  H    9.079084   9.961017   7.141355   8.265145   6.483738
    49  Zn   6.228338   6.257836   3.217566   5.130053   3.345174
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977075   0.000000
    33  H    0.976456   1.615116   0.000000
    34  C    7.611406   7.545770   8.487657   0.000000
    35  H    8.184750   8.125963   9.094924   1.150366   0.000000
    36  H    7.515908   7.587823   8.334554   1.136187   1.851246
    37  H    8.396674   8.262399   9.256020   1.121817   1.799885
    38  C    6.366591   6.185797   7.270337   1.543324   2.241792
    39  H    6.012854   5.807097   6.854042   2.224450   3.192522
    40  H    6.836665   6.509115   7.765380   2.204651   2.578112
    41  C    5.315728   5.263623   6.248043   2.593657   2.904679
    42  H    6.007670   5.974316   6.952830   2.817956   2.659469
    43  H    5.120619   5.261162   5.983638   2.824386   3.257450
    44  C    4.159116   3.950412   5.127417   3.953119   4.307447
    45  O    2.907274   2.839851   3.870077   4.916448   5.366623
    46  N    4.748764   4.289331   5.707696   4.508079   4.743129
    47  H    4.409489   3.804442   5.324002   5.498355   5.755995
    48  H    5.756803   5.280798   6.714239   4.184132   4.290971
    49  Zn   2.067917   2.684429   2.781359   6.160619   6.648824
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.857828   0.000000
    38  C    2.236801   2.181614   0.000000
    39  H    2.626753   2.555376   1.132697   0.000000
    40  H    3.175494   2.494695   1.146859   1.818200   0.000000
    41  C    2.851293   3.567700   1.615806   2.241413   2.304227
    42  H    3.166090   3.842028   2.244646   3.161759   2.649831
    43  H    2.616520   3.853292   2.243525   2.581647   3.207758
    44  C    4.272317   4.784320   2.615459   2.842943   2.913010
    45  O    5.004677   5.771098   3.650408   3.611862   4.106781
    46  N    5.096665   5.170976   3.077283   3.363067   2.843572
    47  H    6.065635   6.122490   4.031498   4.170600   3.751516
    48  H    4.959809   4.733415   2.856910   3.335653   2.286117
    49  Zn   5.905031   7.078017   5.164357   5.007176   5.858644
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.123702   0.000000
    43  H    1.116670   1.816510   0.000000
    44  C    1.515038   2.158891   2.148329   0.000000
    45  O    2.465944   3.150962   2.567319   1.293166   0.000000
    46  N    2.457376   2.790134   3.363645   1.344156   2.272173
    47  H    3.396479   3.733124   4.197582   2.057125   2.502708
    48  H    2.629923   2.751021   3.697585   2.059715   3.196542
    49  Zn   3.894333   4.506550   3.426090   3.182505   1.981774
                   46         47         48         49
    46  N    0.000000
    47  H    1.015094   0.000000
    48  H    1.014017   1.740849   0.000000
    49  Zn   4.236496   4.332864   5.161026   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.457210   -4.463553    1.020170
      2          6           0        3.539397   -3.569488   -0.246790
      3          6           0        2.273709   -2.805947   -0.522905
      4          6           0        2.005008   -1.451472   -0.636168
      5          7           0        1.032798   -3.432612   -0.717204
      6          6           0        0.073115   -2.489857   -0.932084
      7          7           0        0.631068   -1.261089   -0.890971
      8          6           0       -4.197579   -1.888299    2.800738
      9          6           0       -4.882231   -0.819281    1.921986
     10          6           0       -3.953607   -0.211085    0.904643
     11          6           0       -2.602430   -0.389630    0.656445
     12          7           0       -4.365482    0.741353   -0.041928
     13          6           0       -3.303601    1.109646   -0.813836
     14          7           0       -2.203848    0.438413   -0.414668
     15          1           0        3.224992   -3.872562    1.914170
     16          1           0        4.419923   -4.958535    1.185031
     17          1           0        2.702471   -5.255600    0.920463
     18          1           0        4.354503   -2.845698   -0.134757
     19          1           0        3.791181   -4.190601   -1.118529
     20          1           0        2.697154   -0.627857   -0.566917
     21          1           0        0.876480   -4.434855   -0.695507
     22          1           0       -0.966802   -2.714059   -1.110432
     23          1           0       -3.824107   -2.724754    2.196850
     24          1           0       -3.364697   -1.463014    3.374497
     25          1           0       -4.916890   -2.294723    3.518647
     26          1           0       -5.285516   -0.023280    2.564812
     27          1           0       -5.742127   -1.268634    1.404173
     28          1           0       -1.909674   -1.027882    1.179480
     29          1           0       -5.310214    1.100148   -0.136064
     30          1           0       -3.356121    1.831210   -1.613684
     31          8           0       -0.402752    0.993616   -3.159879
     32          1           0        0.043321    1.802334   -3.478733
     33          1           0       -0.711587    0.438512   -3.901464
     34          6           0        3.922674    2.233525    2.979080
     35          1           0        3.430556    2.820974    3.837022
     36          1           0        3.702144    1.129845    3.134573
     37          1           0        5.020572    2.437849    3.085589
     38          6           0        3.453712    2.735271    1.596988
     39          1           0        3.996423    2.204924    0.756037
     40          1           0        3.719595    3.845646    1.489009
     41          6           0        1.870018    2.473572    1.411905
     42          1           0        1.318116    3.007669    2.232179
     43          1           0        1.668526    1.379374    1.507211
     44          6           0        1.337630    2.945426    0.074274
     45          8           0        0.710103    2.162924   -0.741923
     46          7           0        1.516444    4.233320   -0.266479
     47          1           0        1.153506    4.593074   -1.143559
     48          1           0        2.031473    4.867223    0.334471
     49         30           0       -0.315234    0.516743   -1.149602
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2000173      0.1591408      0.1203422
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.3261565717 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12340 LenP2D=   47335.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000255    0.000465    0.000285 Ang=  -0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 EnCoef did     1 forward-backward iterations
 SCF Done:  E(RB3LYP) =  -1039.08377217     A.U. after   10 cycles
            NFock= 10  Conv=0.53D-08     -V/T= 1.9599
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12340 LenP2D=   47335.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000141180   -0.000438011    0.000283166
      3        6           0.000034636    0.000624022    0.000113534
      4        6           0.000019204    0.000101803   -0.000479403
      5        7           0.000114648   -0.000193565    0.000237638
      6        6           0.000295576    0.000171092   -0.000362208
      7        7          -0.000313223   -0.000449695    0.000326089
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000250844    0.000302216   -0.000194569
     10        6          -0.000244183   -0.000264002    0.000300352
     11        6           0.000196948   -0.000479400    0.000242110
     12        7           0.000124966   -0.000013499   -0.000060982
     13        6           0.000006396   -0.000356967    0.000210939
     14        7          -0.000115021    0.000984028   -0.000420580
     15        1           0.000143035    0.000318854   -0.000321906
     16        1          -0.000018896   -0.000056190   -0.000139987
     17        1           0.000135463   -0.000491367    0.000022638
     18        1          -0.000151589    0.000498140   -0.000022619
     19        1          -0.000127947   -0.000268468    0.000321277
     20        1           0.000038557    0.000137354    0.000175849
     21        1          -0.000084336   -0.000075979    0.000011764
     22        1          -0.000012864   -0.000106606    0.000033101
     23        1          -0.000084345   -0.000151869    0.000101453
     24        1          -0.000077751    0.000189551   -0.000110080
     25        1           0.000017465   -0.000017063   -0.000107860
     26        1           0.000052587    0.000137290   -0.000115282
     27        1           0.000089501   -0.000164394    0.000124187
     28        1          -0.000030904    0.000053581   -0.000162468
     29        1           0.000009214    0.000042653    0.000037637
     30        1           0.000020729    0.000149959    0.000057166
     31        8          -0.000390326    0.000034872   -0.000074186
     32        1           0.000102399   -0.000039597    0.000022205
     33        1           0.000090587   -0.000023105   -0.000025806
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.014773066    0.017059972   -0.018492063
     36        1          -0.002572559   -0.022920903   -0.006641684
     37        1           0.011892441    0.011959003   -0.000017306
     38        6           0.006963482   -0.003582417   -0.016724347
     39        1           0.011701035   -0.008776319    0.013367735
     40        1           0.004370346    0.025800605    0.006759355
     41        6          -0.010826429   -0.005970377    0.010198120
     42        1          -0.010296162    0.007476809   -0.008156771
     43        1           0.000230139   -0.013834838   -0.002333725
     44        6           0.002359269    0.000202422    0.000327346
     45        8          -0.000394130    0.000263696    0.000485429
     46        7          -0.000913851    0.000342915    0.000049614
     47        1          -0.000303416   -0.000221219    0.000081208
     48        1           0.000422944   -0.000151615   -0.000323219
     49       30           0.000228173   -0.000204029    0.000303340
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025800605 RMS     0.005131705

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.028958814 RMS     0.004024651
 Search for a local minimum.
 Step number  80 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   80   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.00943343 RMS(Int)=  0.00002089
 Iteration  2 RMS(Cart)=  0.00004142 RMS(Int)=  0.00000216
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000216
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607   0.00018   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00014   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00031   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00035   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00000   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00001   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872  -0.00201   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00746   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.02142   0.00000   0.00000   0.00000   4.72042
    R1        2.93443  -0.00083   0.00000  -0.00140  -0.00140   2.93303
    R2        2.07219  -0.00035   0.00000  -0.00061  -0.00061   2.07158
    R3        2.06923  -0.00003   0.00000  -0.00006  -0.00006   2.06917
    R4        2.07604  -0.00036   0.00000  -0.00061  -0.00061   2.07543
    R5        2.84164  -0.00016   0.00000  -0.00021  -0.00021   2.84143
    R6        2.07080  -0.00032   0.00000  -0.00056  -0.00056   2.07024
    R7        2.07793  -0.00032   0.00000  -0.00056  -0.00056   2.07737
    R8        2.61823  -0.00018   0.00000  -0.00018  -0.00018   2.61805
    R9        2.65257  -0.00002   0.00000  -0.00008  -0.00008   2.65249
   R10        2.66504  -0.00027   0.00000  -0.00039  -0.00039   2.66464
   R11        2.03723  -0.00015   0.00000  -0.00025  -0.00025   2.03698
   R12        2.57444   0.00013   0.00000   0.00018   0.00018   2.57462
   R13        1.91730  -0.00007   0.00000  -0.00012  -0.00012   1.91719
   R14        2.55139   0.00001   0.00000   0.00003   0.00003   2.55142
   R15        2.03837  -0.00007   0.00000  -0.00011  -0.00011   2.03825
   R16        3.83715  -0.00032   0.00000  -0.00045  -0.00045   3.83670
   R17        2.91762  -0.00019   0.00000  -0.00034  -0.00034   2.91729
   R18        2.07338  -0.00010   0.00000  -0.00018  -0.00018   2.07320
   R19        2.07333  -0.00013   0.00000  -0.00022  -0.00022   2.07311
   R20        2.06835  -0.00007   0.00000  -0.00012  -0.00012   2.06823
   R21        2.84542  -0.00004   0.00000  -0.00009  -0.00009   2.84534
   R22        2.07825  -0.00011   0.00000  -0.00020  -0.00020   2.07805
   R23        2.07824  -0.00011   0.00000  -0.00018  -0.00018   2.07806
   R24        2.61791  -0.00001   0.00000   0.00002   0.00002   2.61793
   R25        2.65423  -0.00006   0.00000  -0.00012  -0.00012   2.65411
   R26        2.66700   0.00001   0.00000   0.00003   0.00003   2.66702
   R27        2.03604  -0.00006   0.00000  -0.00011  -0.00011   2.03593
   R28        2.57660  -0.00008   0.00000  -0.00017  -0.00017   2.57643
   R29        1.91797   0.00000   0.00000  -0.00001  -0.00001   1.91796
   R30        2.54892   0.00001   0.00000   0.00002   0.00002   2.54894
   R31        2.03808  -0.00012   0.00000  -0.00021  -0.00021   2.03787
   R32        3.83252   0.00009   0.00000   0.00017   0.00017   3.83269
   R33        1.84640  -0.00001   0.00000  -0.00001  -0.00001   1.84639
   R34        1.84523   0.00001   0.00000   0.00002   0.00002   1.84525
   R35        3.90780   0.00008   0.00000   0.00014   0.00014   3.90794
   R36        2.17388  -0.02896   0.00000  -0.05000  -0.05000   2.12388
   R37        2.14708  -0.02385   0.00000  -0.04117  -0.04117   2.10591
   R38        2.11993  -0.01568   0.00000  -0.02708  -0.02708   2.09285
   R39        2.91646  -0.00278   0.00000  -0.00481  -0.00481   2.91165
   R40        2.14049  -0.01973   0.00000  -0.03407  -0.03407   2.10642
   R41        2.16725  -0.02679   0.00000  -0.04625  -0.04625   2.12100
   R42        3.05343  -0.02260   0.00000  -0.03902  -0.03902   3.01441
   R43        2.12349  -0.01508   0.00000  -0.02605  -0.02605   2.09744
   R44        2.11020  -0.01397   0.00000  -0.02412  -0.02412   2.08608
   R45        2.86301  -0.00020   0.00000  -0.00035  -0.00035   2.86265
   R46        2.44373  -0.00029   0.00000  -0.00041  -0.00041   2.44332
   R47        2.54009   0.00007   0.00000   0.00012   0.00012   2.54021
   R48        3.74501  -0.00012   0.00000  -0.00014  -0.00014   3.74487
   R49        1.91825  -0.00015   0.00000  -0.00026  -0.00026   1.91799
   R50        1.91621  -0.00016   0.00000  -0.00028  -0.00028   1.91594
    A1        1.94560  -0.00004   0.00000  -0.00006  -0.00006   1.94553
    A2        1.91408  -0.00010   0.00000  -0.00018  -0.00018   1.91390
    A3        1.95780  -0.00009   0.00000  -0.00015  -0.00015   1.95765
    A4        1.88291   0.00018   0.00000   0.00031   0.00031   1.88322
    A5        1.89344  -0.00013   0.00000  -0.00023  -0.00023   1.89320
    A6        1.86688   0.00020   0.00000   0.00035   0.00035   1.86723
    A7        1.97972  -0.00062   0.00000  -0.00096  -0.00096   1.97875
    A8        1.91372   0.00004   0.00000   0.00009   0.00009   1.91381
    A9        1.91105   0.00009   0.00000   0.00008   0.00008   1.91113
   A10        1.88544   0.00043   0.00000   0.00071   0.00071   1.88614
   A11        1.91131   0.00031   0.00000   0.00050   0.00050   1.91181
   A12        1.85857  -0.00022   0.00000  -0.00036  -0.00036   1.85821
   A13        2.31127  -0.00038   0.00000  -0.00052  -0.00052   2.31075
   A14        2.14459   0.00042   0.00000   0.00059   0.00059   2.14518
   A15        1.82728  -0.00004   0.00000  -0.00007  -0.00007   1.82721
   A16        1.91313   0.00009   0.00000   0.00012   0.00012   1.91324
   A17        2.23585  -0.00013   0.00000  -0.00020  -0.00020   2.23565
   A18        2.13407   0.00004   0.00000   0.00009   0.00009   2.13416
   A19        1.91308   0.00003   0.00000   0.00007   0.00007   1.91315
   A20        2.18249  -0.00010   0.00000  -0.00019  -0.00019   2.18230
   A21        2.18760   0.00007   0.00000   0.00012   0.00012   2.18772
   A22        1.91122  -0.00018   0.00000  -0.00025  -0.00025   1.91097
   A23        2.16685   0.00017   0.00000   0.00027   0.00027   2.16712
   A24        2.20510   0.00001   0.00000  -0.00001  -0.00001   2.20509
   A25        1.86006   0.00010   0.00000   0.00014   0.00014   1.86020
   A26        2.20836   0.00009   0.00000   0.00047   0.00047   2.20883
   A27        2.21476  -0.00019   0.00000  -0.00061  -0.00061   2.21415
   A28        1.94501   0.00010   0.00000   0.00017   0.00017   1.94517
   A29        1.94538   0.00013   0.00000   0.00023   0.00023   1.94561
   A30        1.91664  -0.00012   0.00000  -0.00021  -0.00020   1.91644
   A31        1.90175  -0.00019   0.00000  -0.00033  -0.00033   1.90142
   A32        1.87720   0.00003   0.00000   0.00005   0.00005   1.87724
   A33        1.87530   0.00005   0.00000   0.00008   0.00008   1.87538
   A34        1.97223   0.00031   0.00000   0.00054   0.00054   1.97277
   A35        1.90825   0.00001   0.00000   0.00001   0.00001   1.90825
   A36        1.90901  -0.00012   0.00000  -0.00019  -0.00019   1.90882
   A37        1.90575  -0.00011   0.00000  -0.00018  -0.00018   1.90556
   A38        1.90618  -0.00005   0.00000  -0.00009  -0.00009   1.90609
   A39        1.85900  -0.00007   0.00000  -0.00011  -0.00011   1.85888
   A40        2.30569   0.00043   0.00000   0.00079   0.00079   2.30649
   A41        2.15123  -0.00045   0.00000  -0.00083  -0.00083   2.15040
   A42        1.82623   0.00002   0.00000   0.00004   0.00004   1.82627
   A43        1.91326   0.00001   0.00000   0.00000   0.00000   1.91326
   A44        2.23508   0.00010   0.00000   0.00018   0.00018   2.23526
   A45        2.13460  -0.00010   0.00000  -0.00017  -0.00017   2.13444
   A46        1.91380  -0.00002   0.00000  -0.00004  -0.00004   1.91376
   A47        2.18362  -0.00004   0.00000  -0.00007  -0.00007   2.18355
   A48        2.18576   0.00006   0.00000   0.00011   0.00011   2.18587
   A49        1.91031   0.00007   0.00000   0.00014   0.00014   1.91045
   A50        2.16838  -0.00007   0.00000  -0.00013  -0.00013   2.16825
   A51        2.20449   0.00000   0.00000  -0.00001  -0.00001   2.20448
   A52        1.86117  -0.00007   0.00000  -0.00013  -0.00013   1.86104
   A53        2.16601   0.00017   0.00000   0.00042   0.00042   2.16643
   A54        2.25597  -0.00009   0.00000  -0.00029  -0.00029   2.25568
   A55        1.94667   0.00000   0.00000   0.00000   0.00000   1.94668
   A56        2.08150  -0.00004   0.00000  -0.00006  -0.00006   2.08143
   A57        2.24029   0.00005   0.00000   0.00008   0.00008   2.24037
   A58        1.88699   0.00009   0.00000   0.00016   0.00015   1.88715
   A59        1.82849   0.00176   0.00000   0.00304   0.00305   1.83154
   A60        1.95182  -0.00268   0.00000  -0.00462  -0.00462   1.94720
   A61        1.93252  -0.00472   0.00000  -0.00815  -0.00815   1.92437
   A62        1.95993   0.00063   0.00000   0.00110   0.00109   1.96102
   A63        1.89990   0.00482   0.00000   0.00832   0.00832   1.90822
   A64        1.94664  -0.00303   0.00000  -0.00519  -0.00520   1.94144
   A65        1.90565   0.00050   0.00000   0.00081   0.00083   1.90648
   A66        1.92597   0.00466   0.00000   0.00806   0.00807   1.93403
   A67        1.84662   0.00158   0.00000   0.00273   0.00273   1.84935
   A68        1.88466   0.00040   0.00000   0.00068   0.00069   1.88535
   A69        1.95331  -0.00440   0.00000  -0.00759  -0.00760   1.94571
   A70        1.89736  -0.00089   0.00000  -0.00157  -0.00157   1.89579
   A71        1.90263  -0.00100   0.00000  -0.00167  -0.00167   1.90096
   A72        1.97698   0.00186   0.00000   0.00317   0.00317   1.98016
   A73        1.89105  -0.00016   0.00000  -0.00028  -0.00028   1.89077
   A74        1.90062   0.00006   0.00000   0.00008   0.00009   1.90070
   A75        1.89349   0.00006   0.00000   0.00015   0.00015   1.89365
   A76        2.14042  -0.00025   0.00000  -0.00003  -0.00003   2.14040
   A77        2.06631   0.00007   0.00000  -0.00006  -0.00006   2.06626
   A78        2.07639   0.00018   0.00000   0.00009   0.00009   2.07648
   A79        2.10720   0.00006   0.00000   0.00010   0.00010   2.10730
   A80        2.11332   0.00039   0.00000   0.00068   0.00068   2.11400
   A81        2.06248  -0.00045   0.00000  -0.00078  -0.00078   2.06170
   A82        1.93266  -0.00024   0.00000  -0.00046  -0.00046   1.93219
   A83        1.92352   0.00021   0.00000   0.00021   0.00021   1.92373
   A84        2.04875  -0.00030   0.00000  -0.00017  -0.00017   2.04858
   A85        1.89840  -0.00001   0.00000   0.00006   0.00006   1.89846
   A86        2.02566   0.00063   0.00000   0.00091   0.00091   2.02657
   A87        1.60112  -0.00026   0.00000  -0.00055  -0.00055   1.60058
   A88        2.78949   0.00084   0.00000   0.00155   0.00155   2.79105
   A89        3.55660  -0.00027   0.00000  -0.00116  -0.00116   3.55544
    D1       -1.01877   0.00008   0.00000   0.00011   0.00011  -1.01866
    D2        1.09054   0.00024   0.00000   0.00043   0.00043   1.09096
    D3        3.12373   0.00005   0.00000   0.00008   0.00008   3.12381
    D4       -3.10285  -0.00005   0.00000  -0.00012  -0.00012  -3.10296
    D5       -0.99354   0.00011   0.00000   0.00020   0.00020  -0.99334
    D6        1.03965  -0.00008   0.00000  -0.00014  -0.00014   1.03951
    D7        1.10858  -0.00019   0.00000  -0.00034  -0.00034   1.10824
    D8       -3.06529  -0.00003   0.00000  -0.00003  -0.00003  -3.06532
    D9       -1.03210  -0.00022   0.00000  -0.00037  -0.00037  -1.03248
   D10        2.11568  -0.00005   0.00000   0.00001   0.00001   2.11569
   D11       -1.01477   0.00005   0.00000   0.00015   0.00015  -1.01462
   D12       -0.00950   0.00000   0.00000   0.00003   0.00003  -0.00947
   D13       -3.13994   0.00009   0.00000   0.00016   0.00016  -3.13978
   D14       -2.02696  -0.00014   0.00000  -0.00019  -0.00019  -2.02716
   D15        1.12577  -0.00005   0.00000  -0.00006  -0.00006   1.12571
   D16       -3.13002   0.00017   0.00000   0.00021   0.00021  -3.12981
   D17        0.02877  -0.00005   0.00000  -0.00008  -0.00008   0.02869
   D18        0.00190   0.00009   0.00000   0.00009   0.00009   0.00199
   D19       -3.12250  -0.00013   0.00000  -0.00019  -0.00019  -3.12269
   D20        3.13035  -0.00007   0.00000  -0.00006  -0.00006   3.13029
   D21       -0.00606  -0.00007   0.00000  -0.00009  -0.00009  -0.00615
   D22       -0.00274   0.00001   0.00000   0.00005   0.00005  -0.00269
   D23       -3.13915   0.00001   0.00000   0.00001   0.00001  -3.13914
   D24       -0.00040  -0.00016   0.00000  -0.00020  -0.00020  -0.00061
   D25       -3.13928  -0.00017   0.00000  -0.00016  -0.00016  -3.13944
   D26        3.12519   0.00004   0.00000   0.00006   0.00006   3.12525
   D27       -0.01369   0.00003   0.00000   0.00010   0.00010  -0.01358
   D28        0.00261  -0.00011   0.00000  -0.00018  -0.00018   0.00244
   D29        3.13950   0.00004   0.00000   0.00004   0.00004   3.13954
   D30        3.13900  -0.00011   0.00000  -0.00015  -0.00015   3.13886
   D31       -0.00729   0.00005   0.00000   0.00007   0.00007  -0.00722
   D32       -0.00135   0.00016   0.00000   0.00023   0.00023  -0.00112
   D33        3.13751   0.00017   0.00000   0.00019   0.00019   3.13770
   D34       -3.13811   0.00000   0.00000   0.00001   0.00001  -3.13810
   D35        0.00075   0.00001   0.00000  -0.00003  -0.00003   0.00072
   D36       -2.55487  -0.00017   0.00000  -0.00036  -0.00036  -2.55522
   D37        1.62702  -0.00014   0.00000  -0.00028  -0.00028   1.62675
   D38       -0.17285   0.00021   0.00000   0.00035   0.00035  -0.17249
   D39        0.58999  -0.00018   0.00000  -0.00031  -0.00031   0.58968
   D40       -1.51131  -0.00015   0.00000  -0.00022  -0.00023  -1.51154
   D41        2.97200   0.00019   0.00000   0.00041   0.00041   2.97241
   D42       -1.06290   0.00004   0.00000   0.00007   0.00007  -1.06282
   D43        3.09396  -0.00003   0.00000  -0.00006  -0.00006   3.09390
   D44        1.06453   0.00010   0.00000   0.00018   0.00018   1.06472
   D45        1.06591  -0.00004   0.00000  -0.00007  -0.00007   1.06584
   D46       -1.06042  -0.00012   0.00000  -0.00020  -0.00020  -1.06062
   D47       -3.08984   0.00002   0.00000   0.00004   0.00004  -3.08980
   D48       -3.14115   0.00003   0.00000   0.00005   0.00005  -3.14110
   D49        1.01570  -0.00005   0.00000  -0.00009  -0.00009   1.01562
   D50       -1.01372   0.00009   0.00000   0.00015   0.00015  -1.01356
   D51       -0.05802  -0.00002   0.00000  -0.00003  -0.00003  -0.05805
   D52        3.09342  -0.00016   0.00000  -0.00027  -0.00027   3.09315
   D53        2.06971   0.00012   0.00000   0.00021   0.00021   2.06992
   D54       -1.06203  -0.00002   0.00000  -0.00003  -0.00003  -1.06206
   D55       -2.18705  -0.00005   0.00000  -0.00008  -0.00008  -2.18713
   D56        0.96440  -0.00019   0.00000  -0.00032  -0.00032   0.96408
   D57       -3.13083  -0.00033   0.00000  -0.00057  -0.00057  -3.13140
   D58       -0.01272  -0.00004   0.00000  -0.00006  -0.00006  -0.01278
   D59        0.00225  -0.00021   0.00000  -0.00037  -0.00037   0.00188
   D60        3.12035   0.00008   0.00000   0.00014   0.00014   3.12049
   D61        3.13298   0.00025   0.00000   0.00042   0.00042   3.13339
   D62       -0.00861   0.00011   0.00000   0.00019   0.00019  -0.00842
   D63       -0.00106   0.00014   0.00000   0.00023   0.00023  -0.00083
   D64        3.14054   0.00000   0.00000   0.00000   0.00000   3.14054
   D65       -0.00265   0.00022   0.00000   0.00038   0.00038  -0.00227
   D66       -3.13525   0.00017   0.00000   0.00029   0.00029  -3.13496
   D67       -3.12236  -0.00006   0.00000  -0.00010  -0.00010  -3.12246
   D68        0.02822  -0.00011   0.00000  -0.00019  -0.00019   0.02803
   D69       -0.00057   0.00000   0.00000   0.00000   0.00000  -0.00057
   D70       -3.13904  -0.00013   0.00000  -0.00021  -0.00021  -3.13925
   D71        3.14101   0.00013   0.00000   0.00023   0.00023   3.14124
   D72        0.00254   0.00001   0.00000   0.00001   0.00001   0.00256
   D73        0.00194  -0.00013   0.00000  -0.00023  -0.00023   0.00171
   D74        3.13391  -0.00007   0.00000  -0.00012  -0.00012   3.13379
   D75        3.14033   0.00000   0.00000  -0.00001  -0.00001   3.14032
   D76       -0.01088   0.00005   0.00000   0.00009   0.00009  -0.01079
   D77        0.50633  -0.00014   0.00000  -0.00007  -0.00007   0.50626
   D78        2.62253  -0.00004   0.00000  -0.00006  -0.00006   2.62247
   D79       -1.88661  -0.00008   0.00000  -0.00027  -0.00027  -1.88688
   D80       -2.62413  -0.00020   0.00000  -0.00019  -0.00019  -2.62432
   D81       -0.50794  -0.00010   0.00000  -0.00018  -0.00018  -0.50811
   D82        1.26611  -0.00014   0.00000  -0.00039  -0.00039   1.26573
   D83       -2.05988   0.00001   0.00000  -0.00011  -0.00011  -2.05999
   D84        2.10152   0.00019   0.00000   0.00029   0.00029   2.10181
   D85        0.03628  -0.00038   0.00000  -0.00049  -0.00049   0.03580
   D86        0.88153   0.00012   0.00000   0.00007   0.00007   0.88160
   D87       -1.24026   0.00029   0.00000   0.00047   0.00047  -1.23979
   D88        2.97769  -0.00027   0.00000  -0.00031  -0.00031   2.97738
   D89        3.07002   0.00127   0.00000   0.00219   0.00219   3.07221
   D90        1.03548   0.00081   0.00000   0.00139   0.00139   1.03687
   D91       -1.11837   0.00291   0.00000   0.00504   0.00503  -1.11334
   D92       -1.08812  -0.00010   0.00000  -0.00019  -0.00019  -1.08831
   D93       -3.12266  -0.00057   0.00000  -0.00099  -0.00098  -3.12365
   D94        1.00668   0.00153   0.00000   0.00266   0.00266   1.00934
   D95        1.05813  -0.00227   0.00000  -0.00392  -0.00392   1.05421
   D96       -0.97641  -0.00273   0.00000  -0.00472  -0.00472  -0.98113
   D97       -3.13026  -0.00063   0.00000  -0.00107  -0.00108  -3.13133
   D98        1.02431   0.00000   0.00000  -0.00003  -0.00004   1.02427
   D99       -1.03381   0.00127   0.00000   0.00215   0.00214  -1.03167
   D100       3.13951   0.00067   0.00000   0.00105   0.00104   3.14054
   D101      -3.12713  -0.00060   0.00000  -0.00102  -0.00101  -3.12814
   D102       1.09794   0.00067   0.00000   0.00116   0.00116   1.09910
   D103      -1.01193   0.00007   0.00000   0.00006   0.00006  -1.01187
   D104      -1.10160  -0.00090   0.00000  -0.00153  -0.00152  -1.10312
   D105       3.12347   0.00037   0.00000   0.00065   0.00065   3.12412
   D106       1.01360  -0.00022   0.00000  -0.00046  -0.00045   1.01315
   D107       2.16460  -0.00020   0.00000  -0.00026  -0.00026   2.16434
   D108      -0.98855   0.00014   0.00000   0.00035   0.00035  -0.98820
   D109      -2.00523  -0.00006   0.00000  -0.00010  -0.00010  -2.00533
   D110       1.12481   0.00028   0.00000   0.00050   0.00050   1.12532
   D111       0.04957  -0.00018   0.00000  -0.00031  -0.00031   0.04926
   D112      -3.10357   0.00015   0.00000   0.00030   0.00030  -3.10328
   D113      -0.73925   0.00030   0.00000   0.00031   0.00031  -0.73893
   D114       1.44562   0.00049   0.00000   0.00085   0.00085   1.44648
   D115      -2.80400   0.00050   0.00000   0.00070   0.00070  -2.80330
   D116       2.54256  -0.00036   0.00000  -0.00065  -0.00066   2.54190
   D117      -1.55576  -0.00017   0.00000  -0.00012  -0.00012  -1.55587
   D118       0.47780  -0.00016   0.00000  -0.00027  -0.00027   0.47754
   D119      -3.11420  -0.00035   0.00000  -0.00061  -0.00061  -3.11481
   D120       0.04827  -0.00040   0.00000  -0.00072  -0.00072   0.04756
   D121       0.01628  -0.00003   0.00000  -0.00003  -0.00003   0.01625
   D122      -3.10444  -0.00009   0.00000  -0.00013  -0.00013  -3.10457
         Item               Value     Threshold  Converged?
 Maximum Force            0.028959     0.000450     NO 
 RMS     Force            0.003843     0.000300     NO 
 Maximum Displacement     0.051043     0.001800     NO 
 RMS     Displacement     0.009447     0.001200     NO 
 Predicted change in Energy=-2.987619D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.090969    2.647722    0.423087
      3          6           0       -2.729790    2.251682   -0.078126
      4          6           0       -2.194529    1.033606   -0.464327
      5          7           0       -1.678012    3.168072   -0.233674
      6          6           0       -0.569571    2.519272   -0.688236
      7          7           0       -0.847403    1.207116   -0.843061
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.906556    1.566617    1.452679
     10          6           0        4.022331    0.943672    0.405215
     11          6           0        2.645254    0.848087    0.288119
     12          7           0        4.521658    0.284925   -0.730268
     13          6           0        3.484768   -0.179890   -1.483682
     14          7           0        2.317534    0.144847   -0.890820
     15          1           0       -3.613921    2.642022    2.574519
     16          1           0       -5.083785    3.534758    2.149018
     17          1           0       -3.507191    4.255474    1.828698
     18          1           0       -4.717419    1.749411    0.450915
     19          1           0       -4.561904    3.333914   -0.295118
     20          1           0       -2.685187    0.074720   -0.505650
     21          1           0       -1.735966    4.160822   -0.032773
     22          1           0        0.373885    3.001120   -0.890938
     23          1           0        3.506244    3.106098    2.155985
     24          1           0        3.455918    1.592746    3.102435
     25          1           0        4.803645    2.719154    3.293055
     26          1           0        5.537045    0.786645    1.903654
     27          1           0        5.589891    2.281030    0.971090
     28          1           0        1.893742    1.213174    0.968309
     29          1           0        5.505090    0.172816   -0.954771
     30          1           0        3.602141   -0.724003   -2.407314
     31          8           0        0.388951   -0.333519   -3.563182
     32          1           0        0.092733   -1.156609   -3.998428
     33          1           0        0.491019    0.394881   -4.205442
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.196294   -4.133566    3.176225
     36          1           0       -2.887228   -2.491909    2.841684
     37          1           0       -3.877197   -4.008901    2.637251
     38          6           0       -2.457263   -3.685769    1.021785
     39          1           0       -3.177390   -3.166266    0.347975
     40          1           0       -2.484063   -4.768247    0.726372
     41          6           0       -1.013227   -3.051037    0.784288
     42          1           0       -0.285104   -3.571204    1.440933
     43          1           0       -1.039289   -1.985218    1.070577
     44          6           0       -0.538959   -3.151736   -0.650877
     45          8           0       -0.183082   -2.118426   -1.341773
     46          7           0       -0.476102   -4.368226   -1.219324
     47          1           0       -0.141524   -4.479454   -2.171070
     48          1           0       -0.777103   -5.196839   -0.718594
     49         30           0        0.420380   -0.237291   -1.497670
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552091   0.000000
     3  C    2.553748   1.503619   0.000000
     4  C    3.729829   2.643740   1.385412   0.000000
     5  N    3.154636   2.554302   1.403638   2.208152   0.000000
     6  C    4.375845   3.694832   2.260616   2.213104   1.362428
     7  N    4.677422   3.768182   2.284649   1.410068   2.215087
     8  C    8.270317   8.485261   7.334056   7.107011   6.490238
     9  C    9.143674   9.120543   7.818341   7.374579   6.983193
    10  C    8.542129   8.290340   6.894610   6.278020   6.152239
    11  C    7.307989   6.973780   5.567344   4.901438   4.934089
    12  N    9.452974   9.005020   7.541679   6.763018   6.855294
    13  C    8.948810   8.308005   6.819740   5.896276   6.278986
    14  N    7.621782   7.004260   5.529440   4.618496   5.053328
    15  H    1.096230   2.203694   2.823221   3.719712   3.451148
    16  H    1.094957   2.179760   3.485361   4.629593   4.172645
    17  H    1.098270   2.213913   2.873241   4.166711   2.963397
    18  H    2.180119   1.095525   2.117270   2.777592   3.423340
    19  H    2.180943   1.099299   2.138914   3.305226   2.889310
    20  H    4.217993   3.075567   2.218993   1.077921   3.264536
    21  H    3.098278   2.836075   2.152802   3.189984   1.014531
    22  H    5.211668   4.667598   3.294710   3.263412   2.161053
    23  H    7.578048   7.805812   6.679027   6.607577   5.708837
    24  H    7.815703   8.077586   6.986641   6.705369   6.322066
    25  H    9.005197   9.346442   8.266561   8.119940   7.392647
    26  H    9.924864   9.917376   8.626375   8.089843   7.892808
    27  H    9.744054   9.703290   8.385631   8.013344   7.420291
    28  H    6.371504   6.178346   4.852893   4.335741   4.245447
    29  H   10.444997  10.005398   8.538351   7.763093   7.815913
    30  H    9.639904   8.863613   7.373816   6.361271   6.910353
    31  O    7.882231   6.696852   5.343728   4.259848   5.255388
    32  H    8.434095   7.178167   5.912009   4.745364   6.000981
    33  H    8.100109   6.891530   5.554823   4.649310   5.307563
    34  C    6.993200   6.649199   6.351376   5.501757   7.352563
    35  H    7.789177   7.560121   7.186572   6.320862   8.075268
    36  H    6.003606   5.806411   5.572408   4.882499   6.554038
    37  H    7.363528   7.018465   6.919879   6.154513   8.036639
    38  C    7.220274   6.568146   6.044618   4.954802   7.011315
    39  H    6.699503   5.885807   5.453079   4.389165   6.535310
    40  H    8.301964   7.594124   7.070149   5.929847   8.034710
    41  C    7.128558   6.486818   5.639962   4.431571   6.336836
    42  H    7.857037   7.361770   6.495386   5.336684   7.082538
    43  H    6.142008   5.585349   4.704109   3.578241   5.354011
    44  C    7.763908   6.885048   5.858730   4.504753   6.435175
    45  O    7.384658   6.411121   5.213480   3.840721   5.604441
    46  N    9.003411   8.061533   7.085523   5.718637   7.694926
    47  H    9.591579   8.551281   7.509177   6.125490   8.037347
    48  H    9.465722   8.591989   7.726814   6.394700   8.427248
    49  Zn   6.611786   5.689013   4.258363   3.085567   4.194929
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350154   0.000000
     8  C    5.704632   6.112651   0.000000
     9  C    5.956428   6.205458   1.543762   0.000000
    10  C    4.976315   5.034074   2.543439   1.505687   0.000000
    11  C    3.752497   3.688784   3.065554   2.643099   1.385347
    12  N    5.560098   5.448851   3.875871   2.560496   1.404492
    13  C    4.935167   4.593679   4.780750   3.700539   2.262587
    14  N    3.743570   3.338791   4.442840   3.770471   2.285642
    15  H    4.464158   4.625195   7.734159   8.661037   8.118043
    16  H    5.427646   5.684838   9.289356  10.206144   9.626833
    17  H    4.240162   4.848222   7.903626   8.840955   8.347936
    18  H    4.369782   4.116488   9.094521   9.677698   8.776931
    19  H    4.093520   4.315209   9.192563   9.789273   8.938278
    20  H    3.238056   2.184860   7.779094   7.980938   6.824628
    21  H    2.117734   3.189121   6.667018   7.284200   6.610588
    22  H    1.078598   2.170780   5.139478   5.300514   4.384549
    23  H    5.004620   5.617353   1.097091   2.196706   2.829775
    24  H    5.606443   5.851002   1.097043   2.196982   2.831451
    25  H    6.690447   7.164360   1.094462   2.173917   3.478851
    26  H    6.856431   6.962931   2.171766   1.099659   2.136430
    27  H    6.383502   6.773714   2.172187   1.099663   2.136817
    28  H    3.243138   3.285571   2.935560   3.071903   2.218242
    29  H    6.517545   6.437113   4.334249   2.845477   2.154613
    30  H    5.556730   5.096524   5.833631   4.674182   3.296668
    31  O    4.162031   3.361724   7.632832   7.012712   5.529995
    32  H    4.990804   4.053072   8.430141   7.765528   6.264583
    33  H    4.243658   3.709004   7.906026   7.272157   5.833481
    34  C    7.234656   6.159082   9.108224   9.375081   8.497361
    35  H    7.863877   6.818875   9.021960   9.268937   8.492829
    36  H    6.553152   5.605445   8.479759   8.896294   8.092070
    37  H    8.038427   6.964126  10.172166  10.471100   9.587101
    38  C    6.707466   5.478104   9.011457   9.055334   7.987304
    39  H    6.340331   5.096457   9.369185   9.432430   8.290406
    40  H    7.666442   6.391145   9.831568   9.761110   8.663851
    41  C    5.778711   4.561538   7.611043   7.537460   6.438807
    42  H    6.458187   5.325894   7.410365   7.304155   6.325410
    43  H    4.858446   3.726906   6.856850   6.936470   5.885669
    44  C    5.671214   4.373976   7.844872   7.506094   6.220375
    45  O    4.699440   3.427720   7.287280   6.876985   5.487614
    46  N    6.908577   5.600346   8.924719   8.446003   7.147817
    47  H    7.166882   5.882088   9.289285   8.670043   7.306520
    48  H    7.718961   6.405550   9.522710   9.097403   7.874223
    49  Zn   3.038721   2.030295   6.040745   5.664311   4.241426
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207975   0.000000
    13  C    2.213775   1.363388   0.000000
    14  N    1.411327   2.214398   1.348841   0.000000
    15  H    6.900950   9.092039   8.650062   7.309352   0.000000
    16  H    8.391614  10.541168  10.020739   8.689743   1.771589
    17  H    7.199741   9.315363   8.918061   7.630234   1.780693
    18  H    7.419423   9.428704   8.645272   7.339308   2.554242
    19  H    7.646087   9.591496   8.860498   7.606030   3.100355
    20  H    5.444426   7.213408   6.252176   5.018017   4.115948
    21  H    5.502026   7.393710   6.942837   5.770197   3.554073
    22  H    3.344376   4.960601   4.488626   3.454862   5.295370
    23  H    3.054315   4.161795   4.903607   4.411923   7.147538
    24  H    3.021931   4.187578   4.916863   4.397547   7.166750
    25  H    4.145984   4.710851   5.741177   5.505690   8.448531
    26  H    3.313032   2.867103   4.076773   4.311176   9.361232
    27  H    3.345245   2.831992   4.063690   4.328777   9.349410
    28  H    1.077366   3.263856   3.237939   2.185700   5.912349
    29  H    3.190521   1.014942   2.117982   3.188319  10.085099
    30  H    3.263810   2.162390   1.078392   2.169070   9.392568
    31  O    4.617317   5.048479   3.732560   3.330133   7.908742
    32  H    5.376677   5.689839   4.334031   4.037419   8.448225
    33  H    5.003820   5.323060   4.086669   3.792808   8.238207
    34  C    7.399345   8.938591   8.228570   7.221073   6.237980
    35  H    7.523205   8.939499   8.343906   7.431038   6.948404
    36  H    6.948714   8.681085   8.040929   6.926299   5.191985
    37  H    8.464698  10.015882   9.265092   8.250794   6.656428
    38  C    6.865115   8.218360   7.340047   6.413296   6.617384
    39  H    7.072609   8.505802   7.527134   6.533932   6.235724
    40  H    7.618738   8.759935   7.846292   7.057559   7.720383
    41  C    5.369714   6.637581   5.798201   4.910563   6.509950
    42  H    5.426427   6.533667   5.853744   5.100964   7.139343
    43  H    4.713355   6.270624   5.500049   4.433116   5.504718
    44  C    5.198030   6.117744   5.071076   4.368591   7.309323
    45  O    4.410922   5.318328   4.151046   3.402770   7.054776
    46  N    6.263000   6.846064   5.770661   5.317908   8.566372
    47  H    6.495878   6.820592   5.666458   5.391675   9.235452
    48  H    7.019055   7.624089   6.627117   6.175763   8.963251
    49  Zn   3.052401   4.205009   3.064957   2.028174   6.414729
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762862   0.000000
    18  H    2.491032   3.105365   0.000000
    19  H    2.507289   2.544069   1.758239   0.000000
    20  H    4.977187   4.858352   2.801709   3.766794   0.000000
    21  H    4.044756   2.571239   3.864960   2.956100   4.221476
    22  H    6.269949   4.902303   5.411905   4.982746   4.250903
    23  H    8.600720   7.114525   8.507438   8.435332   7.389680
    24  H    8.809480   7.562898   8.594099   8.880344   7.282572
    25  H    9.986756   8.577565   9.983427  10.048205   8.803738
    26  H   10.973347   9.686929  10.401509  10.644809   8.597481
    27  H   10.811416   9.348307  10.334111  10.284493   8.690540
    28  H    7.447799   6.258270   6.653021   6.911523   4.943200
    29  H   11.535182  10.277987  10.438452  10.572230   8.203168
    30  H   10.693106   9.658240   9.137960   9.358403   6.617006
    31  O    8.805886   8.081532   6.821040   6.974330   4.354938
    32  H    9.305716   8.729576   7.167926   7.452848   4.629525
    33  H    9.017562   8.203702   7.116477   7.032822   4.886640
    34  C    7.430218   7.861249   5.973088   7.619144   4.712888
    35  H    8.258084   8.597109   6.956494   8.567941   5.612923
    36  H    6.451772   6.851108   5.201362   6.825268   4.222920
    37  H    7.655131   8.312074   6.216446   7.936281   5.289110
    38  C    7.765647   8.050889   5.913998   7.445784   4.065254
    39  H    7.195958   7.575192   5.152297   6.677035   3.387467
    40  H    8.816029   9.148195   6.895188   8.426499   5.001266
    41  C    7.861591   7.790748   6.072599   7.384160   3.772234
    42  H    8.603686   8.472845   6.995319   8.305754   4.779367
    43  H    6.927562   6.753631   5.278264   6.524348   3.071941
    44  C    8.555937   8.356163   6.534119   7.640308   3.877809
    45  O    8.255967   7.856730   6.223673   7.070897   3.430674
    46  N    9.748519   9.635671   7.629151   8.767606   5.012900
    47  H   10.359377  10.179629   8.161640   9.171024   5.475797
    48  H   10.149457  10.163086   8.071197   9.342259   5.610300
    49  Zn   7.604111   6.831945   5.843025   6.246822   3.275057
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555940   0.000000
    23  H    5.777878   4.371091   0.000000
    24  H    6.586365   5.237316   1.785647   0.000000
    25  H    7.477035   6.099843   1.768022   1.766777   0.000000
    26  H    8.248122   6.274701   3.093167   2.533370   2.490562
    27  H    7.629519   5.585016   2.535015   3.093575   2.490312
    28  H    4.781797   2.993914   2.755703   2.671884   4.017456
    29  H    8.317882   5.859407   4.719781   4.761956   5.001989
    30  H    7.615468   5.157284   5.958403   5.978799   6.767063
    31  O    6.097391   4.273282   7.365959   7.585989   8.707257
    32  H    6.880817   5.198293   8.227973   8.324195   9.506838
    33  H    6.045904   4.218073   7.543874   7.976877   8.957033
    34  C    8.197278   8.062381   9.230679   8.182434   9.948222
    35  H    8.905417   8.605312   9.272140   8.046341   9.796560
    36  H    7.338033   7.398695   8.525512   7.549033   9.300991
    37  H    8.857668   8.925257  10.264991   9.239557  11.002446
    38  C    7.949928   7.509221   9.109297   8.194970   9.944974
    39  H    7.477225   7.223788   9.342505   8.616032  10.344495
    40  H    8.992454   8.434846   9.996643   9.021711  10.759169
    41  C    7.293891   6.431101   7.759992   6.849217   8.568840
    42  H    8.003814   7.004808   7.711808   6.589553   8.300261
    43  H    6.283037   5.541496   6.910968   6.094026   7.823708
    44  C    7.435616   6.224834   7.962577   7.249587   8.863711
    45  O    6.599537   5.169450   7.289793   6.838574   8.351722
    46  N    8.702863   7.425468   9.116870   8.346949   9.923117
    47  H    9.042618   7.606798   9.464154   8.810394  10.302006
    48  H    9.431627   8.280158   9.774918   8.866633  10.483369
    49  Zn   5.112646   3.295086   5.835238   5.807279   7.134747
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762286   0.000000
    28  H    3.785558   3.847316   0.000000
    29  H    2.923765   2.856694   4.221660   0.000000
    30  H    4.960882   4.939128   4.250425   2.556438   0.000000
    31  O    7.592360   7.378704   5.019071   5.764985   3.437019
    32  H    8.261437   8.168980   5.790335   6.350183   3.877466
    33  H    7.933279   7.506833   5.422632   5.979722   3.763542
    34  C    9.486316  10.395223   6.914907   9.801628   8.605318
    35  H    9.253781  10.326391   7.084555   9.742760   8.742018
    36  H    9.088300   9.906645   6.332049   9.588786   8.531669
    37  H   10.590721  11.487605   7.959847  10.881943   9.600973
    38  C    9.202671  10.018081   6.552385   9.066119   7.566185
    39  H    9.694690  10.340528   6.729092   9.393192   7.714810
    40  H    9.827563  10.721050   7.416273   9.542898   7.950960
    41  C    7.673777   8.489229   5.164090   7.477032   6.074787
    42  H    7.287138   8.305718   5.278353   7.299549   6.166541
    43  H    7.185083   7.883958   4.340834   7.182481   5.935424
    44  C    7.678171   8.349164   5.252832   6.904747   5.111523
    45  O    7.189721   7.617858   4.555133   6.144498   4.172254
    46  N    8.513731   9.263195   6.446233   7.514366   5.596762
    47  H    8.751075   9.403533   6.812050   7.416687   5.307942
    48  H    9.085523   9.965549   7.146140   8.267703   6.483503
    49  Zn   6.228781   6.257840   3.218026   5.130029   3.344839
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977068   0.000000
    33  H    0.976464   1.615119   0.000000
    34  C    7.600566   7.534311   8.477217   0.000000
    35  H    8.157418   8.097998   9.067387   1.123907   0.000000
    36  H    7.510945   7.579599   8.331152   1.114400   1.812277
    37  H    8.375788   8.241853   9.235641   1.107488   1.769595
    38  C    6.352987   6.172655   7.257271   1.540778   2.215906
    39  H    6.003365   5.798589   6.846357   2.204693   3.145984
    40  H    6.805975   6.481322   7.735102   2.184742   2.547040
    41  C    5.315215   5.261785   6.247761   2.581674   2.879736
    42  H    5.998177   5.963193   6.943612   2.800177   2.641996
    43  H    5.122471   5.259551   5.986910   2.805882   3.223013
    44  C    4.157510   3.947868   5.125845   3.942907   4.284561
    45  O    2.906506   2.838835   3.869332   4.905216   5.340985
    46  N    4.745614   4.285029   5.704333   4.500413   4.725990
    47  H    4.405469   3.799396   5.319579   5.490764   5.738927
    48  H    5.753542   5.276114   6.710706   4.179207   4.279517
    49  Zn   2.067992   2.684454   2.781486   6.150717   6.623688
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.822936   0.000000
    38  C    2.218604   2.174938   0.000000
    39  H    2.599525   2.537823   1.114668   0.000000
    40  H    3.133496   2.483724   1.122384   1.786121   0.000000
    41  C    2.838552   3.543063   1.595158   2.210711   2.261752
    42  H    3.146113   3.811284   2.215195   3.118309   2.603638
    43  H    2.609297   3.821450   2.214702   2.547254   3.154536
    44  C    4.260014   4.763438   2.600554   2.821211   2.879818
    45  O    4.995318   5.749175   3.635226   3.594314   4.073486
    46  N    5.081917   5.154583   3.068113   3.346355   2.824475
    47  H    6.051192   6.107096   4.023296   4.157708   3.737119
    48  H    4.944173   4.720537   2.852225   3.319966   2.277132
    49  Zn   5.903690   7.056329   5.149804   4.992920   5.823376
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.109919   0.000000
    43  H    1.103906   1.794801   0.000000
    44  C    1.514850   2.148503   2.138808   0.000000
    45  O    2.465571   3.140768   2.563253   1.292948   0.000000
    46  N    2.457225   2.783647   3.352545   1.344221   2.272104
    47  H    3.396231   3.727210   4.187538   2.057128   2.502781
    48  H    2.630376   2.747419   3.685700   2.060035   3.196535
    49  Zn   3.896117   4.499786   3.432459   3.182983   1.981702
                   46         47         48         49
    46  N    0.000000
    47  H    1.014955   0.000000
    48  H    1.013869   1.740198   0.000000
    49  Zn   4.236247   4.331877   5.161206   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.450793   -4.467327    1.019724
      2          6           0        3.536397   -3.573021   -0.245929
      3          6           0        2.271764   -2.808127   -0.522539
      4          6           0        2.005118   -1.453249   -0.634658
      5          7           0        1.030129   -3.432716   -0.718577
      6          6           0        0.071929   -2.488310   -0.933425
      7          7           0        0.631883   -1.260502   -0.890328
      8          6           0       -4.204691   -1.889946    2.794215
      9          6           0       -4.885309   -0.818538    1.915555
     10          6           0       -3.953789   -0.209853    0.901224
     11          6           0       -2.602368   -0.389002    0.654742
     12          7           0       -4.363569    0.744417   -0.044317
     13          6           0       -3.300394    1.112952   -0.814167
     14          7           0       -2.201674    0.440170   -0.414727
     15          1           0        3.217855   -3.876690    1.913373
     16          1           0        4.412517   -4.963790    1.185689
     17          1           0        2.695030   -5.257720    0.918245
     18          1           0        4.352322   -2.850850   -0.132303
     19          1           0        3.788735   -4.193715   -1.117435
     20          1           0        2.698430   -0.630930   -0.563776
     21          1           0        0.872483   -4.434713   -0.698002
     22          1           0       -0.968151   -2.710549   -1.112914
     23          1           0       -3.831027   -2.726052    2.190136
     24          1           0       -3.372523   -1.467235    3.370684
     25          1           0       -4.926580   -2.296165    3.509554
     26          1           0       -5.288939   -0.023011    2.558571
     27          1           0       -5.744621   -1.265765    1.395141
     28          1           0       -1.910790   -1.028637    1.177528
     29          1           0       -5.307921    1.104013   -0.139180
     30          1           0       -3.351367    1.835639   -1.612951
     31          8           0       -0.397369    0.998191   -3.157514
     32          1           0        0.049757    1.806959   -3.474744
     33          1           0       -0.706102    0.444513   -3.900217
     34          6           0        3.916411    2.229971    2.977844
     35          1           0        3.432734    2.802965    3.815044
     36          1           0        3.705518    1.146628    3.132047
     37          1           0        5.000655    2.428620    3.085003
     38          6           0        3.440000    2.729554    1.600366
     39          1           0        3.975468    2.207080    0.774061
     40          1           0        3.694199    3.817534    1.493472
     41          6           0        1.876456    2.473996    1.414490
     42          1           0        1.332229    3.002085    2.224959
     43          1           0        1.676799    1.392470    1.509613
     44          6           0        1.343249    2.945380    0.077233
     45          8           0        0.714969    2.162823   -0.737987
     46          7           0        1.522861    4.232979   -0.264469
     47          1           0        1.159954    4.592446   -1.141519
     48          1           0        2.038298    4.867362    0.335377
     49         30           0       -0.312219    0.518403   -1.147752
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2001052      0.1593232      0.1203803
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.5448189162 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12342 LenP2D=   47355.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000341    0.000487    0.000372 Ang=  -0.08 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.08887965     A.U. after   10 cycles
            NFock= 10  Conv=0.50D-08     -V/T= 1.9597
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12342 LenP2D=   47355.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000311376   -0.000411404    0.000176532
      3        6           0.000019954    0.000525704   -0.000010351
      4        6           0.000009705    0.000071189   -0.000461593
      5        7           0.000126856   -0.000179685    0.000220809
      6        6           0.000145929    0.000147483   -0.000287497
      7        7          -0.000195616   -0.000429882    0.000263275
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000289367    0.000288237   -0.000196388
     10        6          -0.000214219   -0.000258641    0.000318407
     11        6           0.000206466   -0.000422153    0.000233240
     12        7           0.000106526   -0.000010479   -0.000084670
     13        6          -0.000020165   -0.000357635    0.000173666
     14        7          -0.000074730    0.000921615   -0.000406768
     15        1           0.000191403    0.000191039   -0.000151017
     16        1          -0.000008979   -0.000023280   -0.000075056
     17        1           0.000197990   -0.000282351    0.000051691
     18        1          -0.000188058    0.000294844   -0.000036989
     19        1          -0.000162990   -0.000142561    0.000172460
     20        1           0.000000308    0.000045314    0.000164448
     21        1          -0.000065717   -0.000014991    0.000012148
     22        1           0.000010970   -0.000069695    0.000031399
     23        1          -0.000101972   -0.000093555    0.000064484
     24        1          -0.000103573    0.000122716   -0.000073807
     25        1           0.000026866    0.000004653   -0.000067945
     26        1           0.000088943    0.000086357   -0.000075765
     27        1           0.000124699   -0.000125804    0.000080796
     28        1          -0.000047764    0.000070370   -0.000116495
     29        1           0.000009587    0.000036995    0.000031824
     30        1           0.000019526    0.000103554   -0.000013817
     31        8          -0.000376379    0.000045268   -0.000071849
     32        1           0.000098005   -0.000034144    0.000018378
     33        1           0.000088541   -0.000025349   -0.000022089
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.006685696    0.009831508   -0.010055397
     36        1          -0.002221586   -0.011127234   -0.003413133
     37        1           0.004451139    0.007869356   -0.000038401
     38        6           0.006754073    0.000063019   -0.010356088
     39        1           0.004930041   -0.004266396    0.007267609
     40        1           0.003037228    0.013371497    0.003946469
     41        6          -0.009810050   -0.005968135    0.004853259
     42        1          -0.004467872    0.003901737   -0.003719348
     43        1           0.000680365   -0.006169511   -0.000712689
     44        6           0.002338060    0.000041180   -0.000023157
     45        8          -0.000309362    0.000254340    0.000468638
     46        7          -0.000912865    0.000529243    0.000075898
     47        1          -0.000250751   -0.000228836   -0.000052860
     48        1           0.000412254   -0.000264745   -0.000228415
     49       30           0.000258502   -0.000167404    0.000300510
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.013371497 RMS     0.002822906

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.015211970 RMS     0.002189859
 Search for a local minimum.
 Step number  81 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   81   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01011543 RMS(Int)=  0.00003076
 Iteration  2 RMS(Cart)=  0.00005732 RMS(Int)=  0.00000371
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000371
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607   0.00040   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054   0.00004   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00018   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00030   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00001   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352   0.00000   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872  -0.00196   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00769   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.01200   0.00000   0.00000   0.00000   4.72042
    R1        2.93303  -0.00038   0.00000  -0.00120  -0.00120   2.93183
    R2        2.07158  -0.00014   0.00000  -0.00046  -0.00046   2.07111
    R3        2.06917  -0.00002   0.00000  -0.00006  -0.00006   2.06911
    R4        2.07543  -0.00014   0.00000  -0.00047  -0.00047   2.07496
    R5        2.84143  -0.00007   0.00000  -0.00012  -0.00012   2.84131
    R6        2.07024  -0.00014   0.00000  -0.00044  -0.00044   2.06980
    R7        2.07737  -0.00013   0.00000  -0.00043  -0.00043   2.07694
    R8        2.61805  -0.00006   0.00000   0.00004   0.00004   2.61809
    R9        2.65249  -0.00002   0.00000  -0.00013  -0.00013   2.65236
   R10        2.66464  -0.00017   0.00000  -0.00042  -0.00042   2.66422
   R11        2.03698  -0.00005   0.00000  -0.00015  -0.00015   2.03682
   R12        2.57462   0.00008   0.00000   0.00018   0.00018   2.57479
   R13        1.91719  -0.00001   0.00000  -0.00003  -0.00003   1.91716
   R14        2.55142   0.00004   0.00000   0.00016   0.00016   2.55158
   R15        2.03825  -0.00003   0.00000  -0.00009  -0.00009   2.03816
   R16        3.83670  -0.00026   0.00000  -0.00067  -0.00067   3.83603
   R17        2.91729  -0.00011   0.00000  -0.00037  -0.00037   2.91691
   R18        2.07320  -0.00004   0.00000  -0.00012  -0.00012   2.07308
   R19        2.07311  -0.00005   0.00000  -0.00017  -0.00017   2.07294
   R20        2.06823  -0.00003   0.00000  -0.00009  -0.00009   2.06815
   R21        2.84534  -0.00004   0.00000  -0.00015  -0.00015   2.84518
   R22        2.07805  -0.00004   0.00000  -0.00014  -0.00014   2.07792
   R23        2.07806  -0.00004   0.00000  -0.00013  -0.00013   2.07793
   R24        2.61793  -0.00006   0.00000  -0.00012  -0.00012   2.61780
   R25        2.65411   0.00003   0.00000   0.00005   0.00005   2.65415
   R26        2.66702   0.00001   0.00000   0.00007   0.00007   2.66709
   R27        2.03593  -0.00002   0.00000  -0.00005  -0.00005   2.03587
   R28        2.57643  -0.00002   0.00000  -0.00013  -0.00013   2.57630
   R29        1.91796   0.00000   0.00000  -0.00001  -0.00001   1.91796
   R30        2.54894   0.00002   0.00000   0.00007   0.00007   2.54901
   R31        2.03787  -0.00004   0.00000  -0.00013  -0.00013   2.03774
   R32        3.83269   0.00005   0.00000   0.00020   0.00020   3.83289
   R33        1.84639  -0.00001   0.00000  -0.00003  -0.00003   1.84636
   R34        1.84525   0.00000   0.00000   0.00002   0.00002   1.84527
   R35        3.90794   0.00008   0.00000   0.00026   0.00026   3.90820
   R36        2.12388  -0.01521   0.00000  -0.05000  -0.05000   2.07388
   R37        2.10591  -0.01162   0.00000  -0.03819  -0.03819   2.06772
   R38        2.09285  -0.00727   0.00000  -0.02389  -0.02389   2.06896
   R39        2.91165  -0.00086   0.00000  -0.00283  -0.00283   2.90882
   R40        2.10642  -0.00957   0.00000  -0.03144  -0.03144   2.07497
   R41        2.12100  -0.01401   0.00000  -0.04604  -0.04604   2.07496
   R42        3.01441  -0.01437   0.00000  -0.04720  -0.04720   2.96722
   R43        2.09744  -0.00696   0.00000  -0.02288  -0.02288   2.07457
   R44        2.08608  -0.00616   0.00000  -0.02024  -0.02024   2.06584
   R45        2.86265   0.00020   0.00000   0.00065   0.00065   2.86331
   R46        2.44332  -0.00023   0.00000  -0.00060  -0.00060   2.44272
   R47        2.54021   0.00002   0.00000   0.00006   0.00006   2.54027
   R48        3.74487  -0.00010   0.00000  -0.00017  -0.00017   3.74470
   R49        1.91799  -0.00001   0.00000  -0.00003  -0.00003   1.91796
   R50        1.91594  -0.00002   0.00000  -0.00006  -0.00006   1.91587
    A1        1.94553  -0.00002   0.00000  -0.00007  -0.00007   1.94546
    A2        1.91390  -0.00002   0.00000  -0.00008  -0.00008   1.91381
    A3        1.95765  -0.00005   0.00000  -0.00016  -0.00016   1.95749
    A4        1.88322   0.00012   0.00000   0.00039   0.00039   1.88361
    A5        1.89320  -0.00015   0.00000  -0.00048  -0.00048   1.89273
    A6        1.86723   0.00013   0.00000   0.00044   0.00044   1.86766
    A7        1.97875  -0.00036   0.00000  -0.00099  -0.00099   1.97776
    A8        1.91381   0.00001   0.00000   0.00007   0.00007   1.91388
    A9        1.91113   0.00003   0.00000  -0.00003  -0.00003   1.91110
   A10        1.88614   0.00029   0.00000   0.00089   0.00089   1.88704
   A11        1.91181   0.00020   0.00000   0.00061   0.00061   1.91242
   A12        1.85821  -0.00017   0.00000  -0.00052  -0.00052   1.85769
   A13        2.31075  -0.00030   0.00000  -0.00074  -0.00074   2.31001
   A14        2.14518   0.00032   0.00000   0.00081   0.00081   2.14599
   A15        1.82721  -0.00002   0.00000  -0.00007  -0.00007   1.82714
   A16        1.91324   0.00005   0.00000   0.00010   0.00010   1.91335
   A17        2.23565  -0.00010   0.00000  -0.00029  -0.00029   2.23536
   A18        2.13416   0.00005   0.00000   0.00020   0.00020   2.13436
   A19        1.91315   0.00002   0.00000   0.00008   0.00008   1.91323
   A20        2.18230  -0.00007   0.00000  -0.00025  -0.00025   2.18205
   A21        2.18772   0.00006   0.00000   0.00017   0.00017   2.18789
   A22        1.91097  -0.00010   0.00000  -0.00022  -0.00022   1.91074
   A23        2.16712   0.00011   0.00000   0.00030   0.00030   2.16742
   A24        2.20509  -0.00001   0.00000  -0.00008  -0.00008   2.20501
   A25        1.86020   0.00006   0.00000   0.00011   0.00011   1.86031
   A26        2.20883   0.00009   0.00000   0.00086   0.00086   2.20969
   A27        2.21415  -0.00015   0.00000  -0.00097  -0.00097   2.21318
   A28        1.94517   0.00007   0.00000   0.00025   0.00025   1.94542
   A29        1.94561   0.00010   0.00000   0.00034   0.00034   1.94595
   A30        1.91644  -0.00008   0.00000  -0.00027  -0.00027   1.91617
   A31        1.90142  -0.00016   0.00000  -0.00052  -0.00052   1.90089
   A32        1.87724   0.00002   0.00000   0.00006   0.00006   1.87730
   A33        1.87538   0.00004   0.00000   0.00014   0.00014   1.87551
   A34        1.97277   0.00019   0.00000   0.00065   0.00065   1.97342
   A35        1.90825   0.00002   0.00000   0.00005   0.00005   1.90830
   A36        1.90882  -0.00006   0.00000  -0.00019  -0.00019   1.90863
   A37        1.90556  -0.00006   0.00000  -0.00021  -0.00021   1.90535
   A38        1.90609  -0.00003   0.00000  -0.00010  -0.00010   1.90599
   A39        1.85888  -0.00008   0.00000  -0.00025  -0.00025   1.85863
   A40        2.30649   0.00027   0.00000   0.00101   0.00101   2.30750
   A41        2.15040  -0.00028   0.00000  -0.00106  -0.00106   2.14934
   A42        1.82627   0.00001   0.00000   0.00005   0.00005   1.82632
   A43        1.91326   0.00002   0.00000   0.00000   0.00000   1.91326
   A44        2.23526   0.00007   0.00000   0.00026   0.00026   2.23552
   A45        2.13444  -0.00008   0.00000  -0.00025  -0.00025   2.13418
   A46        1.91376  -0.00001   0.00000  -0.00004  -0.00004   1.91372
   A47        2.18355  -0.00004   0.00000  -0.00013  -0.00013   2.18342
   A48        2.18587   0.00005   0.00000   0.00017   0.00017   2.18604
   A49        1.91045   0.00001   0.00000   0.00007   0.00007   1.91052
   A50        2.16825  -0.00003   0.00000  -0.00012  -0.00012   2.16813
   A51        2.20448   0.00002   0.00000   0.00005   0.00005   2.20453
   A52        1.86104  -0.00002   0.00000  -0.00008  -0.00008   1.86096
   A53        2.16643   0.00009   0.00000   0.00057   0.00057   2.16700
   A54        2.25568  -0.00007   0.00000  -0.00049  -0.00049   2.25519
   A55        1.94668   0.00000   0.00000   0.00000   0.00000   1.94668
   A56        2.08143  -0.00003   0.00000  -0.00010  -0.00010   2.08134
   A57        2.24037   0.00004   0.00000   0.00015   0.00015   2.24052
   A58        1.88715   0.00026   0.00000   0.00087   0.00086   1.88800
   A59        1.83154   0.00207   0.00000   0.00681   0.00682   1.83836
   A60        1.94720  -0.00198   0.00000  -0.00651  -0.00651   1.94069
   A61        1.92437  -0.00353   0.00000  -0.01160  -0.01159   1.91278
   A62        1.96102   0.00006   0.00000   0.00020   0.00020   1.96123
   A63        1.90822   0.00313   0.00000   0.01029   0.01030   1.91852
   A64        1.94144  -0.00245   0.00000  -0.00799  -0.00801   1.93343
   A65        1.90648   0.00042   0.00000   0.00128   0.00130   1.90778
   A66        1.93403   0.00272   0.00000   0.00901   0.00902   1.94305
   A67        1.84935   0.00114   0.00000   0.00374   0.00375   1.85309
   A68        1.88535   0.00101   0.00000   0.00330   0.00332   1.88866
   A69        1.94571  -0.00300   0.00000  -0.00987  -0.00987   1.93584
   A70        1.89579  -0.00033   0.00000  -0.00115  -0.00115   1.89463
   A71        1.90096  -0.00031   0.00000  -0.00091  -0.00091   1.90005
   A72        1.98016   0.00143   0.00000   0.00458   0.00458   1.98474
   A73        1.89077  -0.00036   0.00000  -0.00120  -0.00121   1.88956
   A74        1.90070  -0.00020   0.00000  -0.00069  -0.00070   1.90001
   A75        1.89365  -0.00029   0.00000  -0.00085  -0.00085   1.89280
   A76        2.14040  -0.00040   0.00000  -0.00057  -0.00057   2.13982
   A77        2.06626   0.00021   0.00000   0.00035   0.00035   2.06661
   A78        2.07648   0.00019   0.00000   0.00023   0.00023   2.07671
   A79        2.10730   0.00006   0.00000   0.00019   0.00019   2.10749
   A80        2.11400   0.00038   0.00000   0.00125   0.00125   2.11525
   A81        2.06170  -0.00044   0.00000  -0.00144  -0.00144   2.06027
   A82        1.93219  -0.00016   0.00000  -0.00059  -0.00059   1.93160
   A83        1.92373   0.00014   0.00000   0.00018   0.00018   1.92391
   A84        2.04858  -0.00027   0.00000  -0.00030  -0.00030   2.04828
   A85        1.89846  -0.00001   0.00000   0.00012   0.00012   1.89858
   A86        2.02657   0.00050   0.00000   0.00136   0.00137   2.02794
   A87        1.60058  -0.00019   0.00000  -0.00080  -0.00080   1.59977
   A88        2.79105   0.00064   0.00000   0.00235   0.00235   2.79339
   A89        3.55544  -0.00018   0.00000  -0.00182  -0.00181   3.55362
    D1       -1.01866   0.00007   0.00000   0.00020   0.00020  -1.01846
    D2        1.09096   0.00021   0.00000   0.00073   0.00073   1.09169
    D3        3.12381   0.00004   0.00000   0.00013   0.00013   3.12394
    D4       -3.10296  -0.00005   0.00000  -0.00018  -0.00018  -3.10315
    D5       -0.99334   0.00009   0.00000   0.00034   0.00034  -0.99300
    D6        1.03951  -0.00008   0.00000  -0.00026  -0.00026   1.03925
    D7        1.10824  -0.00017   0.00000  -0.00058  -0.00058   1.10766
    D8       -3.06532  -0.00003   0.00000  -0.00005  -0.00005  -3.06537
    D9       -1.03248  -0.00020   0.00000  -0.00065  -0.00065  -1.03313
   D10        2.11569  -0.00004   0.00000   0.00004   0.00004   2.11573
   D11       -1.01462   0.00005   0.00000   0.00027   0.00026  -1.01436
   D12       -0.00947  -0.00003   0.00000  -0.00004  -0.00004  -0.00951
   D13       -3.13978   0.00006   0.00000   0.00019   0.00019  -3.13960
   D14       -2.02716  -0.00010   0.00000  -0.00024  -0.00024  -2.02740
   D15        1.12571  -0.00001   0.00000  -0.00001  -0.00001   1.12570
   D16       -3.12981   0.00015   0.00000   0.00033   0.00033  -3.12948
   D17        0.02869  -0.00004   0.00000  -0.00014  -0.00014   0.02855
   D18        0.00199   0.00007   0.00000   0.00013   0.00014   0.00213
   D19       -3.12269  -0.00012   0.00000  -0.00033  -0.00033  -3.12302
   D20        3.13029  -0.00005   0.00000  -0.00008  -0.00008   3.13021
   D21       -0.00615  -0.00006   0.00000  -0.00016  -0.00016  -0.00631
   D22       -0.00269   0.00002   0.00000   0.00010   0.00010  -0.00259
   D23       -3.13914   0.00001   0.00000   0.00002   0.00002  -3.13911
   D24       -0.00061  -0.00014   0.00000  -0.00032  -0.00032  -0.00093
   D25       -3.13944  -0.00014   0.00000  -0.00021  -0.00021  -3.13965
   D26        3.12525   0.00004   0.00000   0.00011   0.00011   3.12536
   D27       -0.01358   0.00004   0.00000   0.00022   0.00022  -0.01337
   D28        0.00244  -0.00010   0.00000  -0.00031  -0.00031   0.00213
   D29        3.13954   0.00004   0.00000   0.00005   0.00005   3.13959
   D30        3.13886  -0.00009   0.00000  -0.00023  -0.00023   3.13863
   D31       -0.00722   0.00004   0.00000   0.00012   0.00012  -0.00710
   D32       -0.00112   0.00014   0.00000   0.00038   0.00038  -0.00074
   D33        3.13770   0.00014   0.00000   0.00028   0.00028   3.13798
   D34       -3.13810   0.00000   0.00000   0.00002   0.00002  -3.13809
   D35        0.00072   0.00000   0.00000  -0.00009  -0.00009   0.00063
   D36       -2.55522  -0.00016   0.00000  -0.00064  -0.00064  -2.55586
   D37        1.62675  -0.00014   0.00000  -0.00052  -0.00052   1.62622
   D38       -0.17249   0.00015   0.00000   0.00050   0.00050  -0.17199
   D39        0.58968  -0.00016   0.00000  -0.00051  -0.00051   0.58917
   D40       -1.51154  -0.00014   0.00000  -0.00039  -0.00039  -1.51193
   D41        2.97241   0.00015   0.00000   0.00063   0.00063   2.97304
   D42       -1.06282   0.00004   0.00000   0.00013   0.00013  -1.06269
   D43        3.09390  -0.00002   0.00000  -0.00008  -0.00008   3.09382
   D44        1.06472   0.00009   0.00000   0.00031   0.00031   1.06502
   D45        1.06584  -0.00004   0.00000  -0.00013  -0.00013   1.06572
   D46       -1.06062  -0.00010   0.00000  -0.00034  -0.00034  -1.06096
   D47       -3.08980   0.00001   0.00000   0.00005   0.00005  -3.08975
   D48       -3.14110   0.00002   0.00000   0.00008   0.00008  -3.14103
   D49        1.01562  -0.00004   0.00000  -0.00013  -0.00013   1.01549
   D50       -1.01356   0.00008   0.00000   0.00025   0.00025  -1.01331
   D51       -0.05805   0.00000   0.00000   0.00000   0.00000  -0.05805
   D52        3.09315  -0.00013   0.00000  -0.00042  -0.00042   3.09273
   D53        2.06992   0.00010   0.00000   0.00035   0.00035   2.07027
   D54       -1.06206  -0.00002   0.00000  -0.00007  -0.00007  -1.06213
   D55       -2.18713  -0.00004   0.00000  -0.00012  -0.00012  -2.18725
   D56        0.96408  -0.00017   0.00000  -0.00054  -0.00054   0.96353
   D57       -3.13140  -0.00029   0.00000  -0.00094  -0.00094  -3.13234
   D58       -0.01278  -0.00004   0.00000  -0.00011  -0.00012  -0.01290
   D59        0.00188  -0.00018   0.00000  -0.00058  -0.00058   0.00130
   D60        3.12049   0.00007   0.00000   0.00024   0.00024   3.12074
   D61        3.13339   0.00021   0.00000   0.00068   0.00068   3.13407
   D62       -0.00842   0.00010   0.00000   0.00032   0.00032  -0.00809
   D63       -0.00083   0.00011   0.00000   0.00035   0.00035  -0.00049
   D64        3.14054   0.00000   0.00000  -0.00001  -0.00001   3.14054
   D65       -0.00227   0.00019   0.00000   0.00061   0.00061  -0.00166
   D66       -3.13496   0.00012   0.00000   0.00040   0.00040  -3.13456
   D67       -3.12246  -0.00005   0.00000  -0.00016  -0.00016  -3.12263
   D68        0.02803  -0.00012   0.00000  -0.00038  -0.00038   0.02766
   D69       -0.00057   0.00001   0.00000   0.00003   0.00003  -0.00054
   D70       -3.13925  -0.00010   0.00000  -0.00033  -0.00033  -3.13959
   D71        3.14124   0.00012   0.00000   0.00038   0.00038  -3.14157
   D72        0.00256   0.00001   0.00000   0.00002   0.00002   0.00257
   D73        0.00171  -0.00012   0.00000  -0.00039  -0.00039   0.00133
   D74        3.13379  -0.00004   0.00000  -0.00015  -0.00015   3.13364
   D75        3.14032   0.00000   0.00000  -0.00001  -0.00001   3.14031
   D76       -0.01079   0.00007   0.00000   0.00022   0.00022  -0.01056
   D77        0.50626  -0.00009   0.00000  -0.00001  -0.00001   0.50624
   D78        2.62247  -0.00002   0.00000  -0.00008  -0.00008   2.62239
   D79       -1.88688  -0.00003   0.00000  -0.00037  -0.00037  -1.88724
   D80       -2.62432  -0.00017   0.00000  -0.00028  -0.00028  -2.62460
   D81       -0.50811  -0.00010   0.00000  -0.00035  -0.00035  -0.50846
   D82        1.26573  -0.00012   0.00000  -0.00063  -0.00063   1.26509
   D83       -2.05999   0.00002   0.00000  -0.00015  -0.00015  -2.06014
   D84        2.10181   0.00013   0.00000   0.00039   0.00039   2.10220
   D85        0.03580  -0.00032   0.00000  -0.00079  -0.00079   0.03501
   D86        0.88160   0.00012   0.00000   0.00018   0.00018   0.88178
   D87       -1.23979   0.00023   0.00000   0.00072   0.00072  -1.23907
   D88        2.97738  -0.00022   0.00000  -0.00046  -0.00046   2.97692
   D89        3.07221   0.00105   0.00000   0.00342   0.00343   3.07564
   D90        1.03687   0.00084   0.00000   0.00275   0.00275   1.03961
   D91       -1.11334   0.00252   0.00000   0.00831   0.00829  -1.10504
   D92       -1.08831  -0.00001   0.00000  -0.00004  -0.00002  -1.08833
   D93       -3.12365  -0.00021   0.00000  -0.00071  -0.00071  -3.12435
   D94        1.00934   0.00147   0.00000   0.00485   0.00484   1.01418
   D95        1.05421  -0.00224   0.00000  -0.00737  -0.00736   1.04685
   D96       -0.98113  -0.00244   0.00000  -0.00804  -0.00804  -0.98917
   D97       -3.13133  -0.00076   0.00000  -0.00248  -0.00249  -3.13383
   D98        1.02427   0.00008   0.00000   0.00019   0.00018   1.02445
   D99       -1.03167   0.00087   0.00000   0.00280   0.00278  -1.02889
   D100       3.14054   0.00052   0.00000   0.00150   0.00149  -3.14115
   D101      -3.12814  -0.00060   0.00000  -0.00194  -0.00193  -3.13007
   D102       1.09910   0.00020   0.00000   0.00066   0.00067   1.09977
   D103      -1.01187  -0.00016   0.00000  -0.00063  -0.00062  -1.01249
   D104      -1.10312  -0.00029   0.00000  -0.00091  -0.00091  -1.10403
   D105       3.12412   0.00051   0.00000   0.00169   0.00169   3.12582
   D106       1.01315   0.00016   0.00000   0.00040   0.00040   1.01355
   D107       2.16434  -0.00013   0.00000  -0.00029  -0.00029   2.16405
   D108      -0.98820   0.00016   0.00000   0.00073   0.00073  -0.98747
   D109      -2.00533   0.00024   0.00000   0.00078   0.00078  -2.00455
   D110       1.12532   0.00053   0.00000   0.00180   0.00180   1.12712
   D111       0.04926  -0.00047   0.00000  -0.00153  -0.00153   0.04774
   D112      -3.10328  -0.00017   0.00000  -0.00051  -0.00051  -3.10378
   D113      -0.73893   0.00024   0.00000   0.00043   0.00043  -0.73850
   D114       1.44648   0.00041   0.00000   0.00138   0.00138   1.44786
   D115      -2.80330   0.00044   0.00000   0.00117   0.00118  -2.80212
   D116       2.54190  -0.00035   0.00000  -0.00122  -0.00122   2.54069
   D117      -1.55587  -0.00018   0.00000  -0.00026  -0.00026  -1.55614
   D118       0.47754  -0.00015   0.00000  -0.00047  -0.00047   0.47707
   D119      -3.11481  -0.00032   0.00000  -0.00109  -0.00109  -3.11590
   D120       0.04756  -0.00041   0.00000  -0.00139  -0.00139   0.04616
   D121       0.01625  -0.00004   0.00000  -0.00011  -0.00011   0.01613
   D122      -3.10457  -0.00014   0.00000  -0.00042  -0.00042  -3.10499
         Item               Value     Threshold  Converged?
 Maximum Force            0.015212     0.000450     NO 
 RMS     Force            0.002041     0.000300     NO 
 Maximum Displacement     0.050097     0.001800     NO 
 RMS     Displacement     0.010134     0.001200     NO 
 Predicted change in Energy=-1.100126D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.093016    2.646411    0.424451
      3          6           0       -2.732212    2.248683   -0.076252
      4          6           0       -2.198818    1.029232   -0.460763
      5          7           0       -1.678999    3.163106   -0.233027
      6          6           0       -0.571499    2.511954   -0.686798
      7          7           0       -0.851560    1.199932   -0.839468
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.903650    1.562957    1.453258
     10          6           0        4.017680    0.937837    0.408686
     11          6           0        2.640603    0.842166    0.292454
     12          7           0        4.516471    0.276417   -0.725508
     13          6           0        3.479224   -0.189594   -1.477565
     14          7           0        2.312218    0.136904   -0.885137
     15          1           0       -3.613958    2.642514    2.574620
     16          1           0       -5.083209    3.536497    2.149504
     17          1           0       -3.505642    4.254277    1.827066
     18          1           0       -4.720811    1.749371    0.453663
     19          1           0       -4.563739    3.332193   -0.293935
     20          1           0       -2.691116    0.071208   -0.500426
     21          1           0       -1.735593    4.156181   -0.033423
     22          1           0        0.372797    2.991757   -0.890178
     23          1           0        3.506157    3.105553    2.155196
     24          1           0        3.456065    1.595209    3.105587
     25          1           0        4.805647    2.720332    3.290383
     26          1           0        5.534329    0.783725    1.905069
     27          1           0        5.586823    2.275461    0.968777
     28          1           0        1.889265    1.208986    0.971860
     29          1           0        5.499825    0.163758   -0.950061
     30          1           0        3.596220   -0.735466   -2.400128
     31          8           0        0.383686   -0.345971   -3.557147
     32          1           0        0.087080   -1.169706   -3.990871
     33          1           0        0.486392    0.381123   -4.200797
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.207756   -4.116052    3.158894
     36          1           0       -2.894387   -2.511377    2.835929
     37          1           0       -3.867348   -3.999298    2.638776
     38          6           0       -2.447861   -3.683026    1.025819
     39          1           0       -3.160460   -3.172214    0.364804
     40          1           0       -2.465901   -4.741737    0.735209
     41          6           0       -1.025825   -3.060842    0.788807
     42          1           0       -0.306430   -3.575882    1.438730
     43          1           0       -1.049892   -2.005519    1.073046
     44          6           0       -0.548489   -3.160276   -0.645795
     45          8           0       -0.190870   -2.126230   -1.334090
     46          7           0       -0.486036   -4.375905   -1.216206
     47          1           0       -0.150435   -4.486040   -2.167704
     48          1           0       -0.787842   -5.205796   -0.718151
     49         30           0        0.415027   -0.246113   -1.491668
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551455   0.000000
     3  C    2.552329   1.503555   0.000000
     4  C    3.728165   2.643267   1.385432   0.000000
     5  N    3.153690   2.554746   1.403568   2.208052   0.000000
     6  C    4.374805   3.695137   2.260699   2.213080   1.362522
     7  N    4.675749   3.767868   2.284564   1.409844   2.215057
     8  C    8.270317   8.486841   7.335657   7.110073   6.490168
     9  C    9.141497   9.119886   7.817673   7.375188   6.981068
    10  C    8.538768   8.288720   6.893078   6.277671   6.149453
    11  C    7.304804   6.972399   5.566092   4.901257   4.931719
    12  N    9.449703   9.003475   7.540211   6.762539   6.852691
    13  C    8.945661   8.306588   6.818417   5.895726   6.276682
    14  N    7.618609   7.002833   5.528127   4.617985   5.051036
    15  H    1.095986   2.202894   2.821294   3.717372   3.449342
    16  H    1.094925   2.179115   3.484198   4.628130   4.171872
    17  H    1.098020   2.213046   2.871101   4.164477   2.961631
    18  H    2.179436   1.095290   2.117699   2.777630   3.423859
    19  H    2.180193   1.099070   2.139128   3.305195   2.890332
    20  H    4.215868   3.074474   2.218786   1.077840   3.264309
    21  H    3.097675   2.836635   2.152587   3.189829   1.014516
    22  H    5.210905   4.668084   3.294802   3.263297   2.161268
    23  H    7.577940   7.807286   6.680631   6.610680   5.709007
    24  H    7.815819   8.079737   6.988985   6.709463   6.322463
    25  H    9.006657   9.349077   8.268978   8.123635   7.393315
    26  H    9.922990   9.917036   8.625975   8.090674   7.890818
    27  H    9.741806   9.702226   8.384459   8.013294   7.417845
    28  H    6.368221   6.176855   4.851553   4.335568   4.242977
    29  H   10.441645  10.003772   8.536797   7.762575   7.813178
    30  H    9.636844   8.862262   7.372557   6.360641   6.908193
    31  O    7.880896   6.696890   5.343939   4.260059   5.255289
    32  H    8.433037   7.178511   5.912532   4.745768   6.001140
    33  H    8.099009   6.891692   5.555094   4.649543   5.307687
    34  C    6.993200   6.647925   6.347820   5.495661   7.347623
    35  H    7.766715   7.534076   7.158986   6.290942   8.048034
    36  H    6.020056   5.818481   5.582587   4.887526   6.564710
    37  H    7.354408   7.008539   6.906315   6.138180   8.020982
    38  C    7.219264   6.567339   6.039916   4.947455   7.003239
    39  H    6.703813   5.893184   5.455645   4.388446   6.533636
    40  H    8.278490   7.571579   7.042398   5.899641   8.002701
    41  C    7.131275   6.489465   5.643682   4.434641   6.341002
    42  H    7.851017   7.354177   6.488848   5.328816   7.077618
    43  H    6.154012   5.596582   4.716919   3.589194   5.368080
    44  C    7.765078   6.886706   5.860876   4.506639   6.436893
    45  O    7.383016   6.410719   5.213487   3.840767   5.603922
    46  N    9.004954   8.063187   7.087311   5.720124   7.695874
    47  H    9.591887   8.551904   7.509743   6.125989   8.036723
    48  H    9.469932   8.595747   7.730580   6.397864   8.430185
    49  Zn   6.609879   5.688643   4.258230   3.085685   4.194269
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350238   0.000000
     8  C    5.705102   6.115297   0.000000
     9  C    5.954636   6.205708   1.543564   0.000000
    10  C    4.973781   5.033496   2.543754   1.505606   0.000000
    11  C    3.750296   3.688420   3.067353   2.643556   1.385282
    12  N    5.557568   5.448085   3.875689   2.559710   1.404516
    13  C    4.932750   4.592781   4.781324   3.700020   2.262516
    14  N    3.741126   3.337904   4.444413   3.770575   2.285623
    15  H    4.462113   4.622541   7.734219   8.658669   8.114130
    16  H    5.426770   5.683339   9.288999  10.203772   9.623392
    17  H    4.238443   4.845986   7.901987   8.837371   8.343318
    18  H    4.370238   4.116452   9.097180   9.678026   8.776209
    19  H    4.094522   4.315601   9.193730   9.788479   8.936854
    20  H    3.238016   2.184705   7.783217   7.982648   6.825356
    21  H    2.117900   3.189143   6.665640   7.281110   6.607068
    22  H    1.078550   2.170774   5.138466   5.297338   4.380731
    23  H    5.005653   5.620418   1.097026   2.196658   2.830361
    24  H    5.607484   5.854514   1.096953   2.196983   2.832106
    25  H    6.691419   7.167376   1.094415   2.173511   3.478845
    26  H    6.854611   6.963138   2.171576   1.099587   2.136150
    27  H    6.381362   6.773425   2.171820   1.099594   2.136621
    28  H    3.241023   3.285287   2.938553   3.073037   2.218296
    29  H    6.514930   6.436302   4.333167   2.844138   2.154563
    30  H    5.554378   5.095505   5.833962   4.673404   3.296515
    31  O    4.161612   3.361760   7.634845   7.012720   5.530091
    32  H    4.990515   4.053094   8.432319   7.765650   6.264779
    33  H    4.243555   3.709326   7.907475   7.271673   5.833289
    34  C    7.227266   6.150212   9.108224   9.370605   8.489643
    35  H    7.835633   6.788656   9.016372   9.259181   8.477116
    36  H    6.560432   5.608520   8.496462   8.906254   8.097238
    37  H    8.019880   6.944434  10.158499  10.453447   9.566728
    38  C    6.695637   5.465414   9.002096   9.041446   7.970976
    39  H    6.333905   5.088905   9.355520   9.414693   8.271647
    40  H    7.630654   6.355245   9.798709   9.724970   8.625602
    41  C    5.782722   4.564630   7.625352   7.548489   6.447548
    42  H    6.453671   5.319375   7.427065   7.317979   6.335029
    43  H    4.871701   3.737908   6.876936   6.951492   5.897881
    44  C    5.672425   4.375018   7.854367   7.512708   6.225461
    45  O    4.698575   3.427027   7.292482   6.879937   5.489778
    46  N    6.908702   5.600491   8.934235   8.452505   7.152593
    47  H    7.165353   5.880992   9.296452   8.674417   7.309542
    48  H    7.720844   6.407193   9.535112   9.106268   7.880801
    49  Zn   3.037759   2.029939   6.043679   5.665074   4.241721
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207986   0.000000
    13  C    2.213771   1.363319   0.000000
    14  N    1.411366   2.214425   1.348879   0.000000
    15  H    6.897033   9.088077   8.646055   7.305311   0.000000
    16  H    8.388404  10.537916  10.017716   8.686692   1.771617
    17  H    7.195406   9.310924   8.913862   7.626028   1.779986
    18  H    7.418856   9.428013   8.644640   7.338661   2.553681
    19  H    7.645039   9.590320   8.859640   7.605141   3.099411
    20  H    5.445205   7.214020   6.252672   5.018533   4.113291
    21  H    5.499089   7.390525   6.940146   5.767563   3.552651
    22  H    3.341003   4.956836   4.485076   3.451313   5.293488
    23  H    3.056454   4.162115   4.904659   4.413841   7.147472
    24  H    3.024197   4.188194   4.918470   4.400105   7.166869
    25  H    4.147590   4.709961   5.741115   5.506928   8.450333
    26  H    3.313245   2.865892   4.075908   4.311105   9.359196
    27  H    3.345438   2.830624   4.062396   4.328217   9.347076
    28  H    1.077338   3.263886   3.237851   2.185563   5.908410
    29  H    3.190491   1.014939   2.118006   3.188382  10.081104
    30  H    3.263760   2.162203   1.078326   2.169075   9.388586
    31  O    4.617875   5.048312   3.732488   3.330471   7.906375
    32  H    5.377265   5.689760   4.334047   4.037827   8.446086
    33  H    5.004247   5.322606   4.086410   3.793004   8.236081
    34  C    7.391058   8.928928   8.217348   7.210516   6.238474
    35  H    7.503798   8.921748   8.321992   7.407563   6.927987
    36  H    6.953534   8.681961   8.038645   6.925927   5.210437
    37  H    8.443840   9.994427   9.242847   8.228802   6.646954
    38  C    6.848916   8.200381   7.321292   6.395464   6.615967
    39  H    7.054985   8.486289   7.508378   6.516350   6.236988
    40  H    7.579735   8.721759   7.807873   7.018339   7.696014
    41  C    5.377967   6.644358   5.803100   4.916320   6.512744
    42  H    5.433057   6.540987   5.856868   5.103181   7.134314
    43  H    4.726350   6.279046   5.506004   4.441648   5.516645
    44  C    5.202900   6.121359   5.073388   4.371765   7.310305
    45  O    4.412965   5.319976   4.152195   3.404230   7.052409
    46  N    6.267391   6.849085   5.772070   5.320270   8.568107
    47  H    6.498619   6.822092   5.666582   5.392703   9.235903
    48  H    7.025198   7.628266   6.629241   6.179215   8.968012
    49  Zn   3.052971   4.204983   3.064750   2.028279   6.411831
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.762921   0.000000
    18  H    2.490186   3.104420   0.000000
    19  H    2.506388   2.543315   1.757527   0.000000
    20  H    4.975185   4.855794   2.801103   3.766083   0.000000
    21  H    4.044219   2.569847   3.865426   2.957234   4.221152
    22  H    6.269323   4.900986   5.412420   4.984054   4.250774
    23  H    8.600171   7.112845   8.509844   8.436398   7.393630
    24  H    8.809194   7.561126   8.597545   8.882067   7.287918
    25  H    9.987853   8.577401   9.987149  10.050229   8.808493
    26  H   10.971309   9.683589  10.402257  10.644307   8.599537
    27  H   10.808973   9.344800  10.333897  10.283240   8.691465
    28  H    7.444431   6.253815   6.652342   6.910247   4.943891
    29  H   11.531838  10.273423  10.437721  10.570942   8.203795
    30  H   10.690244   9.654178   9.137371   9.357715   6.617415
    31  O    8.804906   8.079536   6.821507   6.975275   4.355685
    32  H    9.305076   8.727865   7.168732   7.454163   4.630491
    33  H    9.016826   8.201999   7.116956   7.033933   4.887264
    34  C    7.431683   7.860075   5.973157   7.617561   4.706617
    35  H    8.237027   8.574421   6.930867   8.541021   5.581883
    36  H    6.468300   6.867715   5.212004   6.835942   4.224019
    37  H    7.648916   8.301278   6.208890   7.926949   5.273247
    38  C    7.767190   8.047464   5.916468   7.445266   4.059910
    39  H    7.203397   7.576947   5.163777   6.686587   3.389498
    40  H    8.796573   9.121484   6.877381   8.405261   4.974129
    41  C    7.863762   7.793487   6.074817   7.386479   3.774262
    42  H    8.597020   8.467417   6.986804   8.297488   4.769520
    43  H    6.938325   6.766410   5.287578   6.535054   3.079322
    44  C    8.557112   8.356758   6.536185   7.641871   3.880010
    45  O    8.254507   7.854393   6.223883   7.070947   3.431466
    46  N    9.750288   9.636367   7.631565   8.768866   5.015130
    47  H   10.360099  10.178838   8.163348   9.171316   5.477534
    48  H   10.153881  10.166491   8.075626   9.345299   5.613967
    49  Zn   7.602425   6.829286   5.843210   6.247155   3.275878
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556408   0.000000
    23  H    5.776660   4.370949   0.000000
    24  H    6.585231   5.236700   1.785186   0.000000
    25  H    7.476440   6.099256   1.767971   1.766754   0.000000
    26  H    8.245179   6.271381   3.093046   2.533560   2.490084
    27  H    7.626223   5.581654   2.534919   3.093352   2.489578
    28  H    4.778718   2.990842   2.758911   2.675224   4.020572
    29  H    8.314502   5.855560   4.719268   4.761752   4.999932
    30  H    7.612998   5.153891   5.959238   5.980350   6.766622
    31  O    6.097323   4.272384   7.368426   7.589448   8.708882
    32  H    6.881032   5.197471   8.230556   8.327937   9.508624
    33  H    6.046097   4.217642   7.545869   7.979737   8.957993
    34  C    8.193164   8.054014   9.230255   8.184331   9.950297
    35  H    8.879396   8.577598   9.263249   8.043645   9.794961
    36  H    7.350668   7.405596   8.542848   7.567365   9.320291
    37  H    8.842900   8.905460  10.250919   9.227612  10.990854
    38  C    7.942448   7.495324   9.100034   8.187890   9.937033
    39  H    7.476243   7.214806   9.330576   8.603408  10.331504
    40  H    8.960864   8.396846   9.963021   8.991399  10.727851
    41  C    7.298305   6.434990   7.773693   6.865393   8.584050
    42  H    7.999659   7.001360   7.725977   6.608704   8.318910
    43  H    6.297698   5.554373   6.931932   6.115563   7.844589
    44  C    7.437390   6.225432   7.971595   7.261127   8.873659
    45  O    6.598984   5.168033   7.294839   6.845435   8.357038
    46  N    8.703842   7.424711   9.125578   8.358963   9.933169
    47  H    9.041895   7.604163   9.470502   8.820206  10.309474
    48  H    9.434707   8.281096   9.786371   8.881745  10.496617
    49  Zn   5.111931   3.293535   5.838524   5.811466   7.137601
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762008   0.000000
    28  H    3.786584   3.848287   0.000000
    29  H    2.921869   2.854609   4.221661   0.000000
    30  H    4.959731   4.937379   4.250281   2.556368   0.000000
    31  O    7.592176   7.377569   5.019618   5.764686   3.436680
    32  H    8.261387   8.167891   5.790919   6.349997   3.877252
    33  H    7.932550   7.505159   5.423079   5.979051   3.763005
    34  C    9.482483  10.389939   6.908147   9.792027   8.593000
    35  H    9.247690  10.315207   7.065743   9.726618   8.718785
    36  H    9.097662   9.916198   6.340282   9.589206   8.526320
    37  H   10.573891  11.469213   7.939990  10.860697   9.578518
    38  C    9.189140  10.003147   6.537993   9.048070   7.546928
    39  H    9.675806  10.322640   6.712910   9.373267   7.696448
    40  H    9.793007  10.683725   7.377979   9.505620   7.913902
    41  C    7.685204   8.499154   5.173267   7.483704   6.077827
    42  H    7.303295   8.318023   5.285263   7.307793   6.167291
    43  H    7.198896   7.898331   4.356825   7.190098   5.938209
    44  C    7.685228   8.354408   5.258318   6.908248   5.112338
    45  O    7.192906   7.619699   4.557195   6.146181   4.172854
    46  N    8.521088   9.267925   6.451410   7.517308   5.596363
    47  H    8.756395   9.405931   6.815464   7.418135   5.306434
    48  H    9.095355   9.972526   7.153493   8.271678   6.483278
    49  Zn   6.229418   6.257763   3.218642   5.129962   3.344362
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977052   0.000000
    33  H    0.976473   1.615113   0.000000
    34  C    7.588222   7.521409   8.465305   0.000000
    35  H    8.126149   8.066372   9.035932   1.097449   0.000000
    36  H    7.503744   7.569308   8.325367   1.094191   1.775036
    37  H    8.355091   8.221697   9.215362   1.094847   1.743102
    38  C    6.336968   6.157099   7.241868   1.539279   2.189789
    39  H    5.994190   5.790376   6.838892   2.184993   3.099261
    40  H    6.772535   6.450810   7.702200   2.166268   2.516420
    41  C    5.314562   5.259304   6.247405   2.567688   2.850919
    42  H    5.988938   5.951899   6.934747   2.781315   2.620264
    43  H    5.123273   5.256856   5.989127   2.786369   3.185242
    44  C    4.155146   3.944091   5.123527   3.932339   4.259382
    45  O    2.905412   2.837372   3.868270   4.892645   5.311697
    46  N    4.740969   4.278661   5.699361   4.493942   4.708858
    47  H    4.399546   3.791889   5.313030   5.484582   5.722072
    48  H    5.748937   5.269365   6.705681   4.177015   4.270266
    49  Zn   2.068129   2.684509   2.781708   6.139194   6.594175
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.788696   0.000000
    38  C    2.201965   2.171774   0.000000
    39  H    2.571763   2.520855   1.098028   0.000000
    40  H    3.093724   2.477667   1.098020   1.755851   0.000000
    41  C    2.825623   3.518145   1.570183   2.179186   2.214068
    42  H    3.127756   3.781472   2.183506   3.075996   2.552934
    43  H    2.601118   3.790083   2.184165   2.513421   3.099372
    44  C    4.248142   4.744174   2.583635   2.800686   2.843353
    45  O    4.984617   5.727874   3.617567   3.577539   4.037158
    46  N    5.069164   5.141594   3.058678   3.331817   2.803876
    47  H    6.038618   6.095458   4.015169   4.147286   3.722052
    48  H    4.932434   4.712531   2.848845   3.307198   2.267926
    49  Zn   5.900147   7.034607   5.132858   4.979223   5.785271
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.097813   0.000000
    43  H    1.093196   1.775528   0.000000
    44  C    1.515196   2.139291   2.130560   0.000000
    45  O    2.465226   3.131034   2.558670   1.292630   0.000000
    46  N    2.457812   2.778665   3.343253   1.344255   2.272016
    47  H    3.396830   3.722780   4.179051   2.057256   2.503048
    48  H    2.632182   2.745999   3.676796   2.060746   3.196792
    49  Zn   3.898630   4.493895   3.437914   3.183742   1.981611
                   46         47         48         49
    46  N    0.000000
    47  H    1.014941   0.000000
    48  H    1.013837   1.739408   0.000000
    49  Zn   4.235915   4.330560   5.161751   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.441681   -4.473672    1.018145
      2          6           0        3.531442   -3.578601   -0.245898
      3          6           0        2.268333   -2.811435   -0.522831
      4          6           0        2.004866   -1.455774   -0.633240
      5          7           0        1.025483   -3.432796   -0.720916
      6          6           0        0.069578   -2.485856   -0.935424
      7          7           0        0.632517   -1.259418   -0.889680
      8          6           0       -4.213943   -1.891956    2.785722
      9          6           0       -4.889348   -0.817175    1.907505
     10          6           0       -3.954087   -0.207695    0.897224
     11          6           0       -2.602459   -0.387707    0.652881
     12          7           0       -4.361144    0.749220   -0.046855
     13          6           0       -3.296284    1.118070   -0.814098
     14          7           0       -2.199020    0.442976   -0.414432
     15          1           0        3.208165   -3.883574    1.911699
     16          1           0        4.402012   -4.972395    1.185182
     17          1           0        2.684195   -5.261790    0.914542
     18          1           0        4.348805   -2.858723   -0.130336
     19          1           0        3.784122   -4.198799   -1.117369
     20          1           0        2.700118   -0.635389   -0.560212
     21          1           0        0.865722   -4.434473   -0.701880
     22          1           0       -0.970856   -2.705152   -1.116192
     23          1           0       -3.840046   -2.727513    2.181146
     24          1           0       -3.382578   -1.472806    3.365766
     25          1           0       -4.939165   -2.298068    3.497670
     26          1           0       -5.293415   -0.022360    2.551004
     27          1           0       -5.748023   -1.261421    1.383643
     28          1           0       -1.912402   -1.029346    1.175161
     29          1           0       -5.304984    1.109934   -0.142524
     30          1           0       -3.345197    1.842352   -1.611475
     31          8           0       -0.390699    1.004714   -3.154225
     32          1           0        0.057855    1.813517   -3.469294
     33          1           0       -0.699460    0.453031   -3.898409
     34          6           0        3.909503    2.222939    2.978091
     35          1           0        3.431340    2.780144    3.793736
     36          1           0        3.708836    1.157918    3.128808
     37          1           0        4.982098    2.413510    3.087241
     38          6           0        3.425243    2.721703    1.604735
     39          1           0        3.956716    2.206558    0.793670
     40          1           0        3.666569    3.787730    1.499873
     41          6           0        1.885998    2.474378    1.417569
     42          1           0        1.348168    2.997144    2.219223
     43          1           0        1.685922    1.403828    1.512282
     44          6           0        1.351149    2.945698    0.080553
     45          8           0        0.721493    2.162862   -0.732832
     46          7           0        1.531950    4.232719   -0.262825
     47          1           0        1.168888    4.591712   -1.139989
     48          1           0        2.048091    4.868227    0.335166
     49         30           0       -0.308546    0.520973   -1.145144
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2001817      0.1595304      0.1204105
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1916.7928766386 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12344 LenP2D=   47369.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000533    0.000577    0.000607 Ang=  -0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09076818     A.U. after   10 cycles
            NFock= 10  Conv=0.49D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12344 LenP2D=   47369.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000450911   -0.000334961    0.000086045
      3        6          -0.000007759    0.000303954   -0.000152247
      4        6          -0.000043061    0.000092026   -0.000407359
      5        7           0.000119071   -0.000126731    0.000204450
      6        6           0.000008096    0.000082898   -0.000201683
      7        7          -0.000096808   -0.000327696    0.000199545
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000296200    0.000266885   -0.000180760
     10        6          -0.000097942   -0.000287708    0.000280693
     11        6           0.000141670   -0.000343380    0.000199334
     12        7           0.000053081    0.000008364   -0.000091874
     13        6          -0.000036354   -0.000328104    0.000157625
     14        7          -0.000035862    0.000811253   -0.000403423
     15        1           0.000205238    0.000080844   -0.000013991
     16        1           0.000004607    0.000007267   -0.000015210
     17        1           0.000224280   -0.000103640    0.000069930
     18        1          -0.000180119    0.000110179   -0.000050479
     19        1          -0.000167397   -0.000037701    0.000042508
     20        1          -0.000013107   -0.000015602    0.000150307
     21        1          -0.000037299    0.000007851    0.000000575
     22        1           0.000024673   -0.000031986    0.000032025
     23        1          -0.000098532   -0.000043134    0.000024957
     24        1          -0.000106460    0.000054897   -0.000044208
     25        1           0.000022655    0.000022926   -0.000030224
     26        1           0.000107726    0.000046795   -0.000035005
     27        1           0.000141842   -0.000091968    0.000040421
     28        1          -0.000045164    0.000078802   -0.000077581
     29        1           0.000008856    0.000028054    0.000024208
     30        1           0.000011785    0.000071237   -0.000055199
     31        8          -0.000350865    0.000061420   -0.000064736
     32        1           0.000088586   -0.000030962    0.000012263
     33        1           0.000085188   -0.000025193   -0.000017467
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.002491616    0.001427244   -0.000086010
     36        1          -0.001749155    0.001286594    0.000016173
     37        1          -0.002398433    0.003579035   -0.000220679
     38        6           0.004138100    0.004347719   -0.002720860
     39        1          -0.001890125    0.000212851    0.000879332
     40        1           0.001316403   -0.000926636    0.000710944
     41        6          -0.006315987   -0.004170736   -0.000370849
     42        1           0.001194467    0.000570001    0.000474396
     43        1           0.001307857    0.000808160    0.000692655
     44        6           0.002182752   -0.000050653   -0.000227762
     45        8          -0.000163930    0.000225606    0.000405866
     46        7          -0.000898394    0.000570373    0.000050330
     47        1          -0.000224160   -0.000189835   -0.000096514
     48        1           0.000403223   -0.000273602   -0.000123986
     49       30           0.000287458   -0.000132774    0.000297593
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.006315987 RMS     0.001024666

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007313364 RMS     0.000647974
 Search for a local minimum.
 Step number  82 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   47   46   63   82   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0
 ITU= -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0
 ITU= -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01128380 RMS(Int)=  0.00009311
 Iteration  2 RMS(Cart)=  0.00013660 RMS(Int)=  0.00002129
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00002129
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607   0.00056   0.00000   0.00000   0.00000  -7.67607
    Y1        6.25054  -0.00006   0.00000   0.00000   0.00000   6.25054
    Z1        3.45366   0.00004   0.00000   0.00000   0.00000   3.45366
    X8        7.77070  -0.00021   0.00000   0.00000   0.00000   7.77070
    Y8        4.32189   0.00004   0.00000   0.00000   0.00000   4.32189
    Z8        4.84352  -0.00003   0.00000   0.00000   0.00000   4.84352
   X34       -5.43872  -0.00058   0.00000   0.00000   0.00000  -5.43872
   Y34       -6.71217   0.00731   0.00000   0.00000   0.00000  -6.71217
   Z34        4.72042  -0.00064   0.00000   0.00000   0.00000   4.72042
    R1        2.93183   0.00002   0.00000   0.00043   0.00043   2.93225
    R2        2.07111   0.00003   0.00000   0.00037   0.00037   2.07149
    R3        2.06911  -0.00001   0.00000  -0.00011  -0.00011   2.06900
    R4        2.07496   0.00002   0.00000   0.00036   0.00036   2.07532
    R5        2.84131  -0.00001   0.00000   0.00017   0.00017   2.84147
    R6        2.06980   0.00001   0.00000   0.00017   0.00017   2.06997
    R7        2.07694   0.00002   0.00000   0.00030   0.00030   2.07724
    R8        2.61809  -0.00002   0.00000   0.00053   0.00054   2.61862
    R9        2.65236  -0.00002   0.00000  -0.00048  -0.00048   2.65187
   R10        2.66422  -0.00006   0.00000  -0.00046  -0.00045   2.66376
   R11        2.03682   0.00001   0.00000   0.00021   0.00021   2.03703
   R12        2.57479   0.00002   0.00000  -0.00003  -0.00003   2.57476
   R13        1.91716   0.00001   0.00000   0.00015   0.00015   1.91730
   R14        2.55158   0.00003   0.00000   0.00044   0.00044   2.55202
   R15        2.03816   0.00000   0.00000   0.00002   0.00002   2.03818
   R16        3.83603  -0.00015   0.00000  -0.00171  -0.00171   3.83432
   R17        2.91691  -0.00003   0.00000  -0.00049  -0.00049   2.91643
   R18        2.07308   0.00001   0.00000   0.00019   0.00019   2.07327
   R19        2.07294   0.00001   0.00000   0.00011   0.00011   2.07305
   R20        2.06815   0.00000   0.00000   0.00005   0.00005   2.06819
   R21        2.84518  -0.00005   0.00000  -0.00063  -0.00063   2.84456
   R22        2.07792   0.00001   0.00000   0.00021   0.00021   2.07813
   R23        2.07793   0.00001   0.00000   0.00016   0.00016   2.07809
   R24        2.61780  -0.00009   0.00000  -0.00076  -0.00075   2.61705
   R25        2.65415   0.00006   0.00000   0.00069   0.00069   2.65484
   R26        2.66709  -0.00003   0.00000  -0.00013  -0.00013   2.66697
   R27        2.03587   0.00001   0.00000   0.00014   0.00014   2.03601
   R28        2.57630   0.00003   0.00000   0.00007   0.00007   2.57637
   R29        1.91796   0.00000   0.00000   0.00000   0.00000   1.91796
   R30        2.54901   0.00001   0.00000   0.00018   0.00018   2.54919
   R31        2.03774   0.00001   0.00000   0.00018   0.00018   2.03792
   R32        3.83289  -0.00002   0.00000  -0.00001  -0.00001   3.83289
   R33        1.84636  -0.00001   0.00000  -0.00009  -0.00009   1.84627
   R34        1.84527   0.00000   0.00000   0.00003   0.00003   1.84529
   R35        3.90820   0.00007   0.00000   0.00107   0.00107   3.90926
   R36        2.07388   0.00074   0.00000   0.01087   0.01087   2.08475
   R37        2.06772   0.00125   0.00000   0.01852   0.01852   2.08624
   R38        2.06896   0.00068   0.00000   0.00998   0.00998   2.07895
   R39        2.90882   0.00055   0.00000   0.00815   0.00815   2.91696
   R40        2.07497   0.00080   0.00000   0.01175   0.01175   2.08673
   R41        2.07496   0.00068   0.00000   0.01009   0.01009   2.08505
   R42        2.96722  -0.00341   0.00000  -0.05000  -0.05000   2.91722
   R43        2.07457   0.00080   0.00000   0.01175   0.01175   2.08632
   R44        2.06584   0.00093   0.00000   0.01375   0.01375   2.07959
   R45        2.86331   0.00042   0.00000   0.00627   0.00627   2.86958
   R46        2.44272  -0.00015   0.00000  -0.00158  -0.00158   2.44114
   R47        2.54027  -0.00006   0.00000  -0.00085  -0.00085   2.53942
   R48        3.74470  -0.00008   0.00000  -0.00049  -0.00049   3.74422
   R49        1.91796   0.00004   0.00000   0.00055   0.00055   1.91851
   R50        1.91587   0.00004   0.00000   0.00064   0.00064   1.91651
    A1        1.94546  -0.00001   0.00000  -0.00016  -0.00016   1.94530
    A2        1.91381   0.00005   0.00000   0.00069   0.00069   1.91450
    A3        1.95749  -0.00001   0.00000  -0.00020  -0.00020   1.95730
    A4        1.88361   0.00006   0.00000   0.00088   0.00088   1.88449
    A5        1.89273  -0.00014   0.00000  -0.00207  -0.00207   1.89065
    A6        1.86766   0.00006   0.00000   0.00093   0.00093   1.86859
    A7        1.97776  -0.00005   0.00000  -0.00015  -0.00015   1.97761
    A8        1.91388  -0.00002   0.00000  -0.00013  -0.00013   1.91375
    A9        1.91110  -0.00004   0.00000  -0.00097  -0.00098   1.91012
   A10        1.88704   0.00012   0.00000   0.00160   0.00160   1.88864
   A11        1.91242   0.00008   0.00000   0.00095   0.00095   1.91337
   A12        1.85769  -0.00010   0.00000  -0.00135  -0.00135   1.85634
   A13        2.31001  -0.00017   0.00000  -0.00176  -0.00176   2.30825
   A14        2.14599   0.00018   0.00000   0.00183   0.00183   2.14782
   A15        1.82714   0.00000   0.00000  -0.00007  -0.00007   1.82707
   A16        1.91335   0.00002   0.00000   0.00006   0.00006   1.91341
   A17        2.23536  -0.00006   0.00000  -0.00084  -0.00084   2.23452
   A18        2.13436   0.00005   0.00000   0.00080   0.00080   2.13516
   A19        1.91323   0.00000   0.00000   0.00016   0.00016   1.91339
   A20        2.18205  -0.00004   0.00000  -0.00057  -0.00057   2.18148
   A21        2.18789   0.00003   0.00000   0.00042   0.00042   2.18831
   A22        1.91074  -0.00003   0.00000  -0.00007  -0.00007   1.91068
   A23        2.16742   0.00004   0.00000   0.00047   0.00047   2.16789
   A24        2.20501  -0.00002   0.00000  -0.00040  -0.00040   2.20461
   A25        1.86031   0.00001   0.00000  -0.00008  -0.00008   1.86023
   A26        2.20969   0.00010   0.00000   0.00331   0.00331   2.21300
   A27        2.21318  -0.00011   0.00000  -0.00324  -0.00324   2.20994
   A28        1.94542   0.00004   0.00000   0.00060   0.00060   1.94602
   A29        1.94595   0.00006   0.00000   0.00085   0.00085   1.94680
   A30        1.91617  -0.00003   0.00000  -0.00046  -0.00046   1.91571
   A31        1.90089  -0.00011   0.00000  -0.00162  -0.00162   1.89927
   A32        1.87730   0.00001   0.00000   0.00012   0.00012   1.87743
   A33        1.87551   0.00003   0.00000   0.00047   0.00047   1.87598
   A34        1.97342   0.00001   0.00000   0.00066   0.00066   1.97408
   A35        1.90830   0.00003   0.00000   0.00034   0.00034   1.90864
   A36        1.90863   0.00003   0.00000   0.00020   0.00020   1.90882
   A37        1.90535   0.00000   0.00000  -0.00008  -0.00008   1.90527
   A38        1.90599   0.00001   0.00000   0.00003   0.00003   1.90602
   A39        1.85863  -0.00009   0.00000  -0.00126  -0.00126   1.85737
   A40        2.30750   0.00005   0.00000   0.00144   0.00144   2.30894
   A41        2.14934  -0.00005   0.00000  -0.00152  -0.00153   2.14781
   A42        1.82632   0.00001   0.00000   0.00009   0.00009   1.82641
   A43        1.91326   0.00002   0.00000   0.00009   0.00009   1.91335
   A44        2.23552   0.00004   0.00000   0.00071   0.00071   2.23623
   A45        2.13418  -0.00006   0.00000  -0.00075  -0.00075   2.13343
   A46        1.91372  -0.00002   0.00000  -0.00016  -0.00016   1.91356
   A47        2.18342  -0.00003   0.00000  -0.00044  -0.00044   2.18299
   A48        2.18604   0.00004   0.00000   0.00059   0.00059   2.18663
   A49        1.91052  -0.00003   0.00000  -0.00023  -0.00023   1.91029
   A50        2.16813   0.00000   0.00000  -0.00006  -0.00007   2.16807
   A51        2.20453   0.00003   0.00000   0.00030   0.00030   2.20483
   A52        1.86096   0.00002   0.00000   0.00020   0.00020   1.86116
   A53        2.16700  -0.00002   0.00000   0.00099   0.00100   2.16799
   A54        2.25519   0.00000   0.00000  -0.00118  -0.00119   2.25400
   A55        1.94668   0.00000   0.00000  -0.00003  -0.00003   1.94665
   A56        2.08134  -0.00002   0.00000  -0.00031  -0.00031   2.08103
   A57        2.24052   0.00004   0.00000   0.00054   0.00054   2.24106
   A58        1.88800   0.00030   0.00000   0.00449   0.00438   1.89239
   A59        1.83836   0.00214   0.00000   0.03157   0.03150   1.86986
   A60        1.94069  -0.00085   0.00000  -0.01249  -0.01259   1.92810
   A61        1.91278  -0.00199   0.00000  -0.02945  -0.02943   1.88335
   A62        1.96123  -0.00060   0.00000  -0.00888  -0.00892   1.95230
   A63        1.91852   0.00113   0.00000   0.01661   0.01658   1.93510
   A64        1.93343  -0.00157   0.00000  -0.02313  -0.02321   1.91023
   A65        1.90778   0.00013   0.00000   0.00150   0.00148   1.90927
   A66        1.94305   0.00045   0.00000   0.00728   0.00729   1.95034
   A67        1.85309   0.00054   0.00000   0.00814   0.00817   1.86126
   A68        1.88866   0.00155   0.00000   0.02260   0.02271   1.91137
   A69        1.93584  -0.00112   0.00000  -0.01667  -0.01663   1.91922
   A70        1.89463   0.00030   0.00000   0.00446   0.00448   1.89912
   A71        1.90005   0.00053   0.00000   0.00838   0.00841   1.90845
   A72        1.98474   0.00090   0.00000   0.01238   0.01236   1.99709
   A73        1.88956  -0.00063   0.00000  -0.00940  -0.00948   1.88008
   A74        1.90001  -0.00049   0.00000  -0.00725  -0.00732   1.89269
   A75        1.89280  -0.00069   0.00000  -0.00963  -0.00972   1.88307
   A76        2.13982  -0.00052   0.00000  -0.00451  -0.00451   2.13532
   A77        2.06661   0.00025   0.00000   0.00223   0.00223   2.06883
   A78        2.07671   0.00027   0.00000   0.00231   0.00230   2.07902
   A79        2.10749   0.00005   0.00000   0.00077   0.00077   2.10826
   A80        2.11525   0.00031   0.00000   0.00453   0.00453   2.11978
   A81        2.06027  -0.00036   0.00000  -0.00527  -0.00527   2.05499
   A82        1.93160  -0.00001   0.00000  -0.00062  -0.00062   1.93098
   A83        1.92391  -0.00001   0.00000  -0.00078  -0.00078   1.92313
   A84        2.04828  -0.00019   0.00000  -0.00099  -0.00099   2.04729
   A85        1.89858   0.00002   0.00000   0.00062   0.00062   1.89921
   A86        2.02794   0.00025   0.00000   0.00333   0.00333   2.03127
   A87        1.59977  -0.00007   0.00000  -0.00190  -0.00190   1.59787
   A88        2.79339   0.00027   0.00000   0.00593   0.00593   2.79932
   A89        3.55362  -0.00002   0.00000  -0.00492  -0.00493   3.54869
    D1       -1.01846   0.00006   0.00000   0.00082   0.00082  -1.01763
    D2        1.09169   0.00017   0.00000   0.00268   0.00268   1.09438
    D3        3.12394   0.00003   0.00000   0.00042   0.00042   3.12436
    D4       -3.10315  -0.00003   0.00000  -0.00062  -0.00062  -3.10377
    D5       -0.99300   0.00008   0.00000   0.00123   0.00123  -0.99176
    D6        1.03925  -0.00007   0.00000  -0.00103  -0.00103   1.03822
    D7        1.10766  -0.00014   0.00000  -0.00212  -0.00212   1.10554
    D8       -3.06537  -0.00002   0.00000  -0.00026  -0.00026  -3.06563
    D9       -1.03313  -0.00017   0.00000  -0.00252  -0.00252  -1.03565
   D10        2.11573  -0.00002   0.00000   0.00028   0.00028   2.11601
   D11       -1.01436   0.00005   0.00000   0.00109   0.00109  -1.01327
   D12       -0.00951  -0.00005   0.00000  -0.00060  -0.00060  -0.01010
   D13       -3.13960   0.00001   0.00000   0.00022   0.00021  -3.13938
   D14       -2.02740  -0.00005   0.00000  -0.00038  -0.00038  -2.02778
   D15        1.12570   0.00002   0.00000   0.00043   0.00043   1.12613
   D16       -3.12948   0.00010   0.00000   0.00095   0.00095  -3.12853
   D17        0.02855  -0.00004   0.00000  -0.00058  -0.00058   0.02797
   D18        0.00213   0.00004   0.00000   0.00026   0.00026   0.00239
   D19       -3.12302  -0.00010   0.00000  -0.00128  -0.00127  -3.12430
   D20        3.13021  -0.00003   0.00000  -0.00010  -0.00010   3.13011
   D21       -0.00631  -0.00005   0.00000  -0.00056  -0.00056  -0.00687
   D22       -0.00259   0.00003   0.00000   0.00053   0.00054  -0.00206
   D23       -3.13911   0.00000   0.00000   0.00007   0.00007  -3.13904
   D24       -0.00093  -0.00009   0.00000  -0.00096  -0.00096  -0.00189
   D25       -3.13965  -0.00007   0.00000  -0.00029  -0.00028  -3.13993
   D26        3.12536   0.00004   0.00000   0.00045   0.00045   3.12581
   D27       -0.01337   0.00006   0.00000   0.00113   0.00113  -0.01224
   D28        0.00213  -0.00009   0.00000  -0.00117  -0.00117   0.00095
   D29        3.13959   0.00002   0.00000   0.00002   0.00002   3.13961
   D30        3.13863  -0.00006   0.00000  -0.00071  -0.00071   3.13792
   D31       -0.00710   0.00004   0.00000   0.00049   0.00049  -0.00661
   D32       -0.00074   0.00011   0.00000   0.00129   0.00129   0.00055
   D33        3.13798   0.00008   0.00000   0.00063   0.00063   3.13861
   D34       -3.13809   0.00000   0.00000   0.00006   0.00006  -3.13803
   D35        0.00063  -0.00002   0.00000  -0.00060  -0.00060   0.00003
   D36       -2.55586  -0.00013   0.00000  -0.00245  -0.00245  -2.55831
   D37        1.62622  -0.00014   0.00000  -0.00232  -0.00232   1.62390
   D38       -0.17199   0.00005   0.00000   0.00099   0.00098  -0.17101
   D39        0.58917  -0.00010   0.00000  -0.00165  -0.00165   0.58752
   D40       -1.51193  -0.00011   0.00000  -0.00152  -0.00152  -1.51345
   D41        2.97304   0.00008   0.00000   0.00179   0.00179   2.97482
   D42       -1.06269   0.00003   0.00000   0.00048   0.00048  -1.06222
   D43        3.09382   0.00000   0.00000  -0.00011  -0.00011   3.09371
   D44        1.06502   0.00007   0.00000   0.00110   0.00110   1.06612
   D45        1.06572  -0.00004   0.00000  -0.00058  -0.00058   1.06513
   D46       -1.06096  -0.00008   0.00000  -0.00117  -0.00117  -1.06213
   D47       -3.08975   0.00000   0.00000   0.00004   0.00004  -3.08971
   D48       -3.14103   0.00002   0.00000   0.00024   0.00024  -3.14079
   D49        1.01549  -0.00002   0.00000  -0.00035  -0.00035   1.01514
   D50       -1.01331   0.00006   0.00000   0.00087   0.00087  -1.01244
   D51       -0.05805   0.00003   0.00000   0.00044   0.00044  -0.05762
   D52        3.09273  -0.00008   0.00000  -0.00120  -0.00120   3.09153
   D53        2.07027   0.00008   0.00000   0.00126   0.00126   2.07153
   D54       -1.06213  -0.00003   0.00000  -0.00038  -0.00038  -1.06251
   D55       -2.18725  -0.00002   0.00000  -0.00028  -0.00028  -2.18753
   D56        0.96353  -0.00012   0.00000  -0.00192  -0.00192   0.96161
   D57       -3.13234  -0.00020   0.00000  -0.00313  -0.00314  -3.13547
   D58       -0.01290  -0.00003   0.00000  -0.00051  -0.00051  -0.01341
   D59        0.00130  -0.00011   0.00000  -0.00172  -0.00172  -0.00042
   D60        3.12074   0.00006   0.00000   0.00091   0.00091   3.12165
   D61        3.13407   0.00014   0.00000   0.00214   0.00214   3.13621
   D62       -0.00809   0.00008   0.00000   0.00117   0.00117  -0.00692
   D63       -0.00049   0.00005   0.00000   0.00087   0.00088   0.00039
   D64        3.14054  -0.00001   0.00000  -0.00010  -0.00010   3.14044
   D65       -0.00166   0.00013   0.00000   0.00197   0.00197   0.00031
   D66       -3.13456   0.00003   0.00000   0.00065   0.00065  -3.13391
   D67       -3.12263  -0.00003   0.00000  -0.00050  -0.00050  -3.12313
   D68        0.02766  -0.00013   0.00000  -0.00181  -0.00181   0.02584
   D69       -0.00054   0.00002   0.00000   0.00033   0.00033  -0.00021
   D70       -3.13959  -0.00006   0.00000  -0.00095  -0.00095  -3.14054
   D71       -3.14157   0.00008   0.00000   0.00131   0.00131  -3.14026
   D72        0.00257   0.00000   0.00000   0.00003   0.00003   0.00260
   D73        0.00133  -0.00009   0.00000  -0.00138  -0.00138  -0.00006
   D74        3.13364   0.00001   0.00000   0.00003   0.00003   3.13367
   D75        3.14031  -0.00001   0.00000  -0.00007  -0.00007   3.14023
   D76       -0.01056   0.00010   0.00000   0.00134   0.00134  -0.00922
   D77        0.50624   0.00001   0.00000   0.00092   0.00092   0.50717
   D78        2.62239   0.00001   0.00000  -0.00003  -0.00003   2.62236
   D79       -1.88724   0.00005   0.00000  -0.00046  -0.00046  -1.88770
   D80       -2.62460  -0.00011   0.00000  -0.00071  -0.00071  -2.62531
   D81       -0.50846  -0.00011   0.00000  -0.00166  -0.00166  -0.51012
   D82        1.26509  -0.00007   0.00000  -0.00209  -0.00209   1.26301
   D83       -2.06014   0.00003   0.00000  -0.00032  -0.00032  -2.06046
   D84        2.10220   0.00003   0.00000   0.00053   0.00053   2.10273
   D85        0.03501  -0.00021   0.00000  -0.00244  -0.00244   0.03257
   D86        0.88178   0.00012   0.00000   0.00105   0.00105   0.88283
   D87       -1.23907   0.00013   0.00000   0.00190   0.00190  -1.23717
   D88        2.97692  -0.00012   0.00000  -0.00106  -0.00106   2.97586
   D89        3.07564   0.00071   0.00000   0.01043   0.01047   3.08610
   D90        1.03961   0.00089   0.00000   0.01309   0.01307   1.05268
   D91       -1.10504   0.00191   0.00000   0.02826   0.02822  -1.07683
   D92       -1.08833   0.00007   0.00000   0.00097   0.00105  -1.08728
   D93       -3.12435   0.00025   0.00000   0.00364   0.00366  -3.12070
   D94        1.01418   0.00127   0.00000   0.01881   0.01880   1.03298
   D95        1.04685  -0.00209   0.00000  -0.03101  -0.03099   1.01586
   D96       -0.98917  -0.00192   0.00000  -0.02835  -0.02839  -1.01755
   D97       -3.13383  -0.00090   0.00000  -0.01318  -0.01324   3.13612
   D98        1.02445   0.00009   0.00000   0.00126   0.00120   1.02565
   D99       -1.02889   0.00038   0.00000   0.00531   0.00530  -1.02359
   D100      -3.14115   0.00028   0.00000   0.00339   0.00334  -3.13781
   D101      -3.13007  -0.00055   0.00000  -0.00791  -0.00787  -3.13794
   D102       1.09977  -0.00026   0.00000  -0.00386  -0.00377   1.09600
   D103      -1.01249  -0.00037   0.00000  -0.00578  -0.00573  -1.01822
   D104      -1.10403   0.00040   0.00000   0.00593   0.00589  -1.09814
   D105       3.12582   0.00068   0.00000   0.00998   0.00999   3.13581
   D106       1.01355   0.00058   0.00000   0.00806   0.00803   1.02159
   D107       2.16405  -0.00003   0.00000   0.00012   0.00012   2.16417
   D108      -0.98747   0.00022   0.00000   0.00395   0.00394  -0.98353
   D109      -2.00455   0.00061   0.00000   0.00884   0.00879  -1.99576
   D110       1.12712   0.00085   0.00000   0.01267   0.01260   1.13972
   D111       0.04774  -0.00080   0.00000  -0.01179  -0.01172   0.03601
   D112      -3.10378  -0.00056   0.00000  -0.00797  -0.00791  -3.11169
   D113      -0.73850   0.00011   0.00000   0.00062   0.00061  -0.73789
   D114       1.44786   0.00023   0.00000   0.00410   0.00411   1.45197
   D115      -2.80212   0.00031   0.00000   0.00397   0.00396  -2.79816
   D116       2.54069  -0.00032   0.00000  -0.00510  -0.00510   2.53559
   D117      -1.55614  -0.00020   0.00000  -0.00161  -0.00160  -1.55774
   D118       0.47707  -0.00012   0.00000  -0.00175  -0.00175   0.47532
   D119      -3.11590  -0.00029   0.00000  -0.00446  -0.00447  -3.12037
   D120       0.04616  -0.00041   0.00000  -0.00624  -0.00625   0.03992
   D121       0.01613  -0.00006   0.00000  -0.00082  -0.00082   0.01532
   D122      -3.10499  -0.00018   0.00000  -0.00260  -0.00259  -3.10758
         Item               Value     Threshold  Converged?
 Maximum Force            0.003387     0.000450     NO 
 RMS     Force            0.000473     0.000300     NO 
 Maximum Displacement     0.050021     0.001800     NO 
 RMS     Displacement     0.011307     0.001200     NO 
 Predicted change in Energy=-8.521061D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062002    3.307645    1.827598
      2          6           0       -4.093451    2.646231    0.424295
      3          6           0       -2.732923    2.246047   -0.075463
      4          6           0       -2.203510    1.024339   -0.459337
      5          7           0       -1.676313    3.156320   -0.231224
      6          6           0       -0.570888    2.501257   -0.684376
      7          7           0       -0.855353    1.189852   -0.836245
      8          6           0        4.112079    2.287045    2.563079
      9          6           0        4.900673    1.559914    1.453487
     10          6           0        4.013026    0.931618    0.412729
     11          6           0        2.636352    0.834542    0.297634
     12          7           0        4.511890    0.268572   -0.720935
     13          6           0        3.474447   -0.198663   -1.472026
     14          7           0        2.307649    0.128998   -0.879620
     15          1           0       -3.614707    2.641855    2.574772
     16          1           0       -5.082603    3.539230    2.149278
     17          1           0       -3.501983    4.252337    1.827527
     18          1           0       -4.724491    1.751340    0.452930
     19          1           0       -4.563122    3.333448   -0.293651
     20          1           0       -2.699816    0.068223   -0.498102
     21          1           0       -1.729929    4.149634   -0.031589
     22          1           0        0.375521    2.977212   -0.887035
     23          1           0        3.504457    3.104292    2.154921
     24          1           0        3.456701    1.597543    3.109426
     25          1           0        4.807919    2.722450    3.286979
     26          1           0        5.533164    0.782209    1.905667
     27          1           0        5.583178    2.270779    0.965480
     28          1           0        1.884533    1.202263    0.976135
     29          1           0        5.495324    0.156752   -0.945562
     30          1           0        3.591298   -0.745118   -2.394376
     31          8           0        0.379102   -0.356293   -3.552680
     32          1           0        0.082681   -1.180335   -3.985836
     33          1           0        0.482305    0.370207   -4.196941
     34          6           0       -2.878049   -3.551928    2.497937
     35          1           0       -2.182248   -4.099341    3.156155
     36          1           0       -2.909200   -2.497358    2.823064
     37          1           0       -3.878086   -3.983404    2.652984
     38          6           0       -2.443923   -3.685935    1.022725
     39          1           0       -3.182025   -3.181005    0.374946
     40          1           0       -2.447439   -4.751142    0.735103
     41          6           0       -1.045158   -3.079300    0.780789
     42          1           0       -0.316416   -3.594497    1.430708
     43          1           0       -1.054670   -2.016244    1.065149
     44          6           0       -0.559470   -3.173876   -0.654847
     45          8           0       -0.198661   -2.134807   -1.332256
     46          7           0       -0.498557   -4.385210   -1.233436
     47          1           0       -0.161666   -4.490179   -2.185370
     48          1           0       -0.800421   -5.220964   -0.744621
     49         30           0        0.411012   -0.255920   -1.486669
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551681   0.000000
     3  C    2.552465   1.503643   0.000000
     4  C    3.727941   2.642578   1.385715   0.000000
     5  N    3.154862   2.555867   1.403312   2.208012   0.000000
     6  C    4.375860   3.695758   2.260598   2.213004   1.362505
     7  N    4.675863   3.767663   2.284646   1.409603   2.215180
     8  C    8.270317   8.487293   7.336051   7.114499   6.486082
     9  C    9.139150   9.117763   7.815386   7.376664   6.974490
    10  C    8.535422   8.285831   6.890129   6.278090   6.142683
    11  C    7.302395   6.970547   5.564231   4.902377   4.926401
    12  N    9.446830   9.000929   7.537530   6.762856   6.846369
    13  C    8.943140   8.304368   6.816042   5.895801   6.271031
    14  N    7.616119   7.000767   5.525933   4.618315   5.045499
    15  H    1.096184   2.203127   2.820985   3.716672   3.449009
    16  H    1.094868   2.179778   3.484650   4.628036   4.173274
    17  H    1.098210   2.213249   2.870196   4.163622   2.961888
    18  H    2.179607   1.095381   2.119027   2.777788   3.425408
    19  H    2.179790   1.099229   2.140017   3.305632   2.892912
    20  H    4.214058   3.072322   2.218702   1.077952   3.264219
    21  H    3.099046   2.838008   2.152107   3.189783   1.014593
    22  H    5.212487   4.669138   3.294795   3.263133   2.161525
    23  H    7.576265   7.805966   6.679529   6.613731   5.704102
    24  H    7.816548   8.081737   6.991103   6.715849   6.319618
    25  H    9.008204   9.350677   8.270265   8.128875   7.389943
    26  H    9.922254   9.916691   8.625306   8.093702   7.885384
    27  H    9.738985   9.699021   8.381033   8.013504   7.410567
    28  H    6.365445   6.174615   4.849355   4.336396   4.237415
    29  H   10.438439  10.000931   8.533831   7.762807   7.806412
    30  H    9.634466   8.860109   7.370224   6.360437   6.902766
    31  O    7.880053   6.695911   5.343025   4.259672   5.253119
    32  H    8.433052   7.178576   5.912592   4.745888   5.999813
    33  H    8.097797   6.890113   5.553651   4.648782   5.305560
    34  C    6.993200   6.647885   6.345074   5.490236   7.341191
    35  H    7.756416   7.524527   7.142167   6.270912   8.023399
    36  H    6.001496   5.797676   5.561692   4.865645   6.543146
    37  H    7.339924   6.997535   6.896513   6.129294   8.008878
    38  C    7.223307   6.570799   6.039698   4.943783   6.998434
    39  H    6.707244   5.898289   5.464197   4.397549   6.541888
    40  H    8.291225   7.584662   7.049765   5.902743   8.003524
    41  C    7.140743   6.496221   5.651641   4.440670   6.348661
    42  H    7.862983   7.363800   6.497693   5.335452   7.084129
    43  H    6.161912   5.602103   4.720662   3.590131   5.368654
    44  C    7.774340   6.893999   5.868147   4.512882   6.441909
    45  O    7.384467   6.411957   5.214777   3.842085   5.602835
    46  N    9.013772   8.069232   7.092733   5.724449   7.698456
    47  H    9.598051   8.555562   7.512644   6.128477   8.036280
    48  H    9.486379   8.608320   7.742002   6.407329   8.438582
    49  Zn   6.609933   5.688977   4.258600   3.087103   4.192428
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350470   0.000000
     8  C    5.702809   6.118384   0.000000
     9  C    5.949333   6.205776   1.543307   0.000000
    10  C    4.967863   5.032667   2.543816   1.505275   0.000000
    11  C    3.745487   3.688351   3.069166   2.643731   1.384883
    12  N    5.551653   5.446958   3.875414   2.558677   1.404880
    13  C    4.926935   4.591226   4.781987   3.699371   2.262720
    14  N    3.735199   3.336447   4.445820   3.770236   2.285317
    15  H    4.461687   4.621405   7.734937   8.656765   8.110589
    16  H    5.427942   5.683534   9.288777  10.201354   9.620068
    17  H    4.238780   4.845528   7.897933   8.831403   8.336917
    18  H    4.371299   4.116730   9.100806   9.678923   8.775976
    19  H    4.096723   4.317055   9.193203   9.785772   8.934096
    20  H    3.238316   2.185048   7.790758   7.987570   6.829151
    21  H    2.118172   3.189461   6.658123   7.271656   6.598073
    22  H    1.078561   2.170780   5.132396   5.288079   4.370959
    23  H    5.003368   5.623175   1.097128   2.196937   2.830969
    24  H    5.606345   5.859040   1.097009   2.197410   2.832867
    25  H    6.689705   7.170947   1.094441   2.172968   3.478541
    26  H    6.850029   6.964008   2.171683   1.099699   2.135886
    27  H    6.375553   6.772688   2.171801   1.099678   2.136414
    28  H    3.236321   3.285095   2.942296   3.074554   2.218368
    29  H    6.508751   6.435087   4.331522   2.842166   2.154664
    30  H    5.548589   5.093583   5.834517   4.672653   3.296837
    31  O    4.158755   3.360575   7.637072   7.012715   5.530695
    32  H    4.988077   4.051866   8.434872   7.765839   6.265408
    33  H    4.241309   3.708831   7.908691   7.270812   5.833543
    34  C    7.217421   6.139425   9.108224   9.366447   8.481580
    35  H    7.804746   6.758363   8.986447   9.224642   8.439097
    36  H    6.538806   5.586085   8.500380   8.906813   8.092268
    37  H    8.007894   6.933557  10.157232  10.451497   9.562732
    38  C    6.686091   5.454597   9.001686   9.035906   7.961538
    39  H    6.342578   5.097526   9.375043   9.432368   8.287572
    40  H    7.624544   6.348172   9.793103   9.712892   8.610186
    41  C    5.789150   4.569079   7.653189   7.571508   6.465923
    42  H    6.457287   5.321609   7.448917   7.333927   6.345555
    43  H    4.868542   3.732838   6.888932   6.957430   5.898906
    44  C    5.675222   4.377508   7.874013   7.527750   6.237189
    45  O    4.695891   3.425001   7.301294   6.885821   5.494201
    46  N    6.908700   5.600570   8.954914   8.468515   7.164699
    47  H    7.162446   5.879124   9.313616   8.687473   7.319430
    48  H    7.725867   6.411706   9.562622   9.127676   7.897024
    49  Zn   3.034770   2.029037   6.046902   5.665583   4.241752
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208041   0.000000
    13  C    2.213958   1.363355   0.000000
    14  N    1.411299   2.214349   1.348971   0.000000
    15  H    6.894018   9.084918   8.642987   7.302163   0.000000
    16  H    8.386071  10.535161  10.015427   8.684453   1.772299
    17  H    7.190345   9.305224   8.908929   7.621181   1.778970
    18  H    7.419343   9.428006   8.644683   7.338847   2.554771
    19  H    7.643728   9.588111   8.858154   7.603904   3.099297
    20  H    5.449324   7.217928   6.256298   5.022345   4.111346
    21  H    5.492052   7.382286   6.933114   5.760790   3.552310
    22  H    3.332542   4.947107   4.475682   3.441729   5.293250
    23  H    3.058576   4.162544   4.905625   4.415106   7.146511
    24  H    3.026767   4.189422   4.921014   4.403344   7.168072
    25  H    4.149227   4.708771   5.741009   5.507984   8.453068
    26  H    3.313613   2.864587   4.075443   4.311433   9.358928
    27  H    3.345531   2.828513   4.060336   4.326744   9.344978
    28  H    1.077411   3.264174   3.237887   2.185120   5.905058
    29  H    3.190400   1.014940   2.118355   3.188477  10.077755
    30  H    3.264072   2.162282   1.078423   2.169405   9.385656
    31  O    4.619327   5.048681   3.732978   3.331674   7.904751
    32  H    5.378576   5.690062   4.334397   4.038987   8.445200
    33  H    5.005670   5.322641   4.086769   3.794033   8.234197
    34  C    7.381807   8.920120   8.207265   7.200595   6.237910
    35  H    7.465471   8.883804   8.284537   7.370584   6.916189
    36  H    6.944962   8.676570   8.030115   6.915426   5.193351
    37  H    8.437902   9.992714   9.241197   8.225233   6.630953
    38  C    6.838835   8.189128   7.308348   6.383578   6.619707
    39  H    7.069943   8.502756   7.524246   6.531965   6.239563
    40  H    7.565460   8.703439   7.788789   7.002425   7.707354
    41  C    5.394915   6.659144   5.813783   4.928635   6.523233
    42  H    5.442341   6.547168   5.859027   5.107616   7.147006
    43  H    4.726490   6.276709   5.500342   4.437271   5.525453
    44  C    5.214203   6.129724   5.078599   4.379483   7.320358
    45  O    4.417111   5.323461   4.154505   3.407533   7.053420
    46  N    6.278347   6.857472   5.776579   5.327106   8.578606
    47  H    6.507447   6.828793   5.669858   5.398083   9.243828
    48  H    7.040373   7.639124   6.635294   6.188733   8.986796
    49  Zn   3.053683   4.204597   3.064004   2.028276   6.410837
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763634   0.000000
    18  H    2.490460   3.104679   0.000000
    19  H    2.506014   2.543574   1.756840   0.000000
    20  H    4.973347   4.853744   2.799403   3.765024   0.000000
    21  H    4.045886   2.570416   3.867037   2.960037   4.220928
    22  H    6.271059   4.902023   5.413722   4.986903   4.251021
    23  H    8.598070   7.107419   8.511336   8.434089   7.399273
    24  H    8.809753   7.557412   8.603053   8.883235   7.297656
    25  H    9.989190   8.574673   9.992083  10.050405   8.816906
    26  H   10.970644   9.678935  10.405246  10.643346   8.606383
    27  H   10.805981   9.338622  10.333468  10.279207   8.694902
    28  H    7.441684   6.248390   6.652400   6.908441   4.947289
    29  H   11.528734  10.267198  10.437581  10.568288   8.207823
    30  H   10.688170   9.649542   9.137385   9.356405   6.620838
    31  O    8.804411   8.077681   6.821561   6.975747   4.357797
    32  H    9.305594   8.726909   7.169816   7.455867   4.633085
    33  H    9.015841   8.199981   7.116147   7.033690   4.888609
    34  C    7.434121   7.857818   5.976292   7.618454   4.702500
    35  H    8.232474   8.559059   6.928268   8.533234   5.566872
    36  H    6.451206   6.848421   5.192711   6.815252   4.201926
    37  H    7.635090   8.285546   6.200317   7.917591   5.266246
    38  C    7.773980   8.048812   5.923649   7.449536   4.058583
    39  H    7.205693   7.580695   5.168492   6.692723   3.398855
    40  H    8.813300   9.130613   6.895424   8.419920   4.981041
    41  C    7.872653   7.802855   6.081124   7.392823   3.778936
    42  H    8.609468   8.478096   6.997511   8.306886   4.776654
    43  H    6.947148   6.772419   5.295006   6.540242   3.081437
    44  C    8.566658   8.364760   6.544641   7.648853   3.888040
    45  O    8.256431   7.854411   6.226730   7.073120   3.435830
    46  N    9.759763   9.643510   7.639345   8.773914   5.021884
    47  H   10.367073  10.182959   8.169245   9.173906   5.483439
    48  H   10.171172  10.181249   8.089838   9.356242   5.625297
    49  Zn   7.602834   6.827870   5.845043   6.248909   3.280181
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557202   0.000000
    23  H    5.768220   4.365763   0.000000
    24  H    6.578775   5.231526   1.784279   0.000000
    25  H    7.469485   6.093722   1.768155   1.767125   0.000000
    26  H    8.236810   6.262468   3.093517   2.534858   2.489687
    27  H    7.616153   5.572303   2.535862   3.093810   2.488854
    28  H    4.771461   2.983113   2.762500   2.679346   4.024569
    29  H    8.305584   5.845579   4.718531   4.761806   4.996973
    30  H    7.606367   5.144807   5.960000   5.983144   6.766239
    31  O    6.095036   4.268247   7.370224   7.594258   8.710569
    32  H    6.879694   5.193604   8.232587   8.333269   9.510702
    33  H    6.043856   4.214659   7.546838   7.983507   8.958406
    34  C    8.187230   8.041979   9.228180   8.186576   9.953116
    35  H    8.855049   8.542083   9.232194   8.015886   9.768131
    36  H    7.329544   7.384114   8.541656   7.574623   9.328212
    37  H    8.829939   8.892418  10.246241   9.227915  10.991684
    38  C    7.938357   7.482912   9.097927   8.190655   9.938987
    39  H    7.484124   7.223044   9.347850   8.624649  10.352290
    40  H    8.962503   8.386173   9.957349   8.988999  10.724126
    41  C    7.306597   6.440598   7.798977   6.896531   8.613930
    42  H    8.006741   7.002719   7.745794   6.634138   8.343163
    43  H    6.298957   5.548970   6.942127   6.131150   7.858861
    44  C    7.442595   6.226075   7.989099   7.284630   8.894579
    45  O    6.597781   5.163394   7.302167   6.857160   8.366368
    46  N    8.706565   7.422214   9.143179   8.384382   9.955485
    47  H    9.041271   7.598432   9.484438   8.842387  10.327894
    48  H    9.443543   8.283309   9.810668   8.914528  10.526400
    49  Zn   5.109774   3.288459   5.841370   5.816841   7.140812
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761333   0.000000
    28  H    3.788534   3.849912   0.000000
    29  H    2.919270   2.851124   4.221827   0.000000
    30  H    4.959227   4.934760   4.250374   2.556901   0.000000
    31  O    7.593029   7.375479   5.020516   5.765067   3.436722
    32  H    8.262515   8.165855   5.791770   6.350415   3.877184
    33  H    7.932386   7.502111   5.423953   5.978911   3.762849
    34  C    9.480719  10.384830   6.899304   9.783934   8.582852
    35  H    9.215250  10.280045   7.028385   9.689351   8.682917
    36  H    9.103334   9.914950   6.330735   9.585555   8.517541
    37  H   10.575499  11.466386   7.931629  10.860536   9.578833
    38  C    9.185740   9.996003   6.529332   9.037258   7.533185
    39  H    9.695601  10.339219   6.726400   9.390460   7.712366
    40  H    9.781525  10.670111   7.366621   9.486809   7.893556
    41  C    7.710442   8.520111   5.191630   7.498681   6.084965
    42  H    7.321115   8.332053   5.297142   7.314017   6.166073
    43  H    7.206759   7.902502   4.359544   7.187997   5.930354
    44  C    7.702405   8.366712   5.271038   6.916512   5.114070
    45  O    7.200482   7.623545   4.561184   6.149978   4.174102
    46  N    8.540366   9.280352   6.463836   7.525882   5.596871
    47  H    8.773012   9.414969   6.825389   7.425135   5.306026
    48  H    9.120110   9.990045   7.171319   8.282307   6.483987
    49  Zn   6.230738   6.256880   3.219156   5.129651   3.343271
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977003   0.000000
    33  H    0.976486   1.615069   0.000000
    34  C    7.578330   7.511969   8.455561   0.000000
    35  H    8.098111   8.041053   9.008037   1.103200   0.000000
    36  H    7.486468   7.552948   8.306967   1.103992   1.790464
    37  H    8.354033   8.223066   9.213491   1.100130   1.772707
    38  C    6.323790   6.143895   7.229109   1.543591   2.188813
    39  H    6.007235   5.803224   6.851319   2.176482   3.094837
    40  H    6.759373   6.437347   7.690038   2.175114   2.521243
    41  C    5.312461   5.253457   6.245802   2.555672   2.824150
    42  H    5.983634   5.943602   6.930171   2.775383   2.591016
    43  H    5.112288   5.244498   5.978882   2.781351   3.159594
    44  C    4.149353   3.934724   5.117837   3.931764   4.244247
    45  O    2.902965   2.834018   3.865906   4.884437   5.285816
    46  N    4.730894   4.264360   5.688449   4.503274   4.710101
    47  H    4.387594   3.775771   5.299479   5.494762   5.724281
    48  H    5.739468   5.254714   6.695155   4.197189   4.287603
    49  Zn   2.068694   2.684805   2.782569   6.128513   6.561456
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.782134   0.000000
    38  C    2.206903   2.191588   0.000000
    39  H    2.556381   2.513524   1.104249   0.000000
    40  H    3.106823   2.512855   1.103361   1.770497   0.000000
    41  C    2.825632   3.513973   1.543724   2.177442   2.182553
    42  H    3.140844   3.785592   2.168202   3.081773   2.522490
    43  H    2.600195   3.789805   2.172485   2.521643   3.086812
    44  C    4.251443   4.755028   2.574415   2.817501   2.825625
    45  O    4.974449   5.730412   3.604599   3.592983   4.021963
    46  N    5.082359   5.165939   3.060016   3.352313   2.794136
    47  H    6.050181   6.121950   4.018380   4.170338   3.717798
    48  H    4.959169   4.748400   2.860232   3.329700   2.263402
    49  Zn   5.884017   7.030451   5.119836   4.993160   5.771832
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.104032   0.000000
    43  H    1.100472   1.780319   0.000000
    44  C    1.518515   2.141387   2.131601   0.000000
    45  O    2.464464   3.127064   2.548403   1.291794   0.000000
    46  N    2.461966   2.784972   3.347351   1.343803   2.272448
    47  H    3.401358   3.728567   4.181350   2.057523   2.505384
    48  H    2.640738   2.758933   3.689193   2.063174   3.198718
    49  Zn   3.902983   4.492921   3.429102   3.185629   1.981353
                   46         47         48         49
    46  N    0.000000
    47  H    1.015230   0.000000
    48  H    1.014173   1.737185   0.000000
    49  Zn   4.235857   4.329560   5.164288   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.421451   -4.492108    1.009848
      2          6           0        3.516323   -3.593776   -0.251783
      3          6           0        2.256830   -2.820013   -0.527304
      4          6           0        2.001982   -1.462108   -0.633853
      5          7           0        1.010192   -3.432641   -0.726963
      6          6           0        0.060397   -2.479119   -0.939340
      7          7           0        0.631073   -1.256180   -0.889167
      8          6           0       -4.229294   -1.892507    2.772327
      9          6           0       -4.896510   -0.811128    1.896405
     10          6           0       -3.955237   -0.199751    0.893372
     11          6           0       -2.603756   -0.381894    0.652078
     12          7           0       -4.357619    0.762391   -0.047936
     13          6           0       -3.289920    1.131101   -0.811354
     14          7           0       -2.195768    0.450614   -0.411990
     15          1           0        3.189154   -3.903304    1.904816
     16          1           0        4.378798   -4.996567    1.176414
     17          1           0        2.658728   -5.275136    0.904086
     18          1           0        4.338243   -2.879286   -0.134261
     19          1           0        3.767224   -4.213587   -1.124244
     20          1           0        2.703046   -0.646853   -0.557376
     21          1           0        0.844492   -4.433478   -0.710597
     22          1           0       -0.981505   -2.690839   -1.120746
     23          1           0       -3.854988   -2.726634    2.165848
     24          1           0       -3.398529   -1.480237    3.358238
     25          1           0       -4.959758   -2.299271    3.478561
     26          1           0       -5.301333   -0.018006    2.541706
     27          1           0       -5.754857   -1.249297    1.366746
     28          1           0       -1.916230   -1.027780    1.172611
     29          1           0       -5.300511    1.125389   -0.144329
     30          1           0       -3.335133    1.858169   -1.606543
     31          8           0       -0.380935    1.016924   -3.147995
     32          1           0        0.070440    1.825468   -3.459529
     33          1           0       -0.690529    0.468970   -3.894604
     34          6           0        3.905982    2.197751    2.988703
     35          1           0        3.399366    2.744208    3.802199
     36          1           0        3.712234    1.118805    3.119603
     37          1           0        4.986599    2.364559    3.110065
     38          6           0        3.422038    2.705903    1.613839
     39          1           0        3.980230    2.188936    0.813506
     40          1           0        3.654285    3.780264    1.517846
     41          6           0        1.908250    2.474458    1.419003
     42          1           0        1.361660    2.998812    2.222233
     43          1           0        1.688942    1.399973    1.510800
     44          6           0        1.367623    2.948338    0.081450
     45          8           0        0.733374    2.163351   -0.724934
     46          7           0        1.552758    4.232888   -0.267065
     47          1           0        1.189676    4.590751   -1.145016
     48          1           0        2.070657    4.872631    0.325435
     49         30           0       -0.304044    0.527025   -1.139618
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.2001127      0.1596870      0.1203517
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1916.9209827707 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47362.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.90D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.001262    0.000620    0.001805 Ang=  -0.26 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09086381     A.U. after   10 cycles
            NFock= 10  Conv=0.47D-08     -V/T= 1.9596
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12346 LenP2D=   47362.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000270880    0.000074692    0.000147856
      3        6          -0.000165028   -0.000285010   -0.000208445
      4        6          -0.000202007    0.000131047   -0.000237456
      5        7          -0.000004569    0.000155240    0.000175366
      6        6           0.000022544   -0.000077097   -0.000043589
      7        7          -0.000110590    0.000025257    0.000103491
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000106273    0.000189629   -0.000061615
     10        6           0.000361461   -0.000457363    0.000005672
     11        6          -0.000248480   -0.000090734    0.000117397
     12        7          -0.000150635    0.000100934   -0.000002911
     13        6           0.000052628   -0.000161543    0.000167013
     14        7          -0.000050390    0.000409616   -0.000484401
     15        1           0.000018180    0.000057168   -0.000065725
     16        1           0.000017048    0.000009544   -0.000014427
     17        1           0.000037426   -0.000099536    0.000009832
     18        1           0.000045933    0.000038545   -0.000050962
     19        1          -0.000012028   -0.000066945    0.000021998
     20        1           0.000096374    0.000024504    0.000108183
     21        1           0.000025893   -0.000039713   -0.000044867
     22        1          -0.000010700    0.000014142    0.000045438
     23        1           0.000022881   -0.000032665   -0.000027003
     24        1           0.000024106   -0.000019371   -0.000046828
     25        1          -0.000047189    0.000019703    0.000000082
     26        1           0.000011517    0.000056217    0.000012420
     27        1           0.000036512   -0.000057501    0.000025471
     28        1           0.000046384    0.000062153   -0.000046027
     29        1          -0.000003624   -0.000007682   -0.000003491
     30        1          -0.000019695    0.000087479    0.000013614
     31        8          -0.000259940    0.000103477   -0.000033391
     32        1           0.000057410   -0.000037001    0.000004990
     33        1           0.000072704   -0.000019652   -0.000002995
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.002321175    0.002913229   -0.000833823
     36        1           0.000346558   -0.004043384   -0.001417541
     37        1           0.002597471    0.001772591   -0.001297169
     38        6          -0.009479438   -0.002256184   -0.002673352
     39        1           0.002121956   -0.002176437    0.001245437
     40        1          -0.001312000    0.002063988    0.001780494
     41        6           0.006165858    0.004723559    0.001369996
     42        1          -0.001130672    0.002170005   -0.001544659
     43        1           0.001422509   -0.003283134   -0.000400170
     44        6           0.000487177    0.000043170    0.000859292
     45        8           0.000389561    0.000083697   -0.000092569
     46        7          -0.000613999   -0.000148176   -0.000447416
     47        1          -0.000193373    0.000097651    0.000035592
     48        1           0.000248797    0.000224066    0.000213136
     49       30           0.000249688   -0.000160964    0.000221496
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.009479438 RMS     0.001314220

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.007597099 RMS     0.000804815
 Search for a local minimum.
 Step number  83 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   39   41   40   44   45
                                                     47   61   46   63   77
                                                     78   79   80   81   82
                                                     83
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1
 ITU=  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0
 ITU=  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  0
     Eigenvalues ---    0.00000   0.00065   0.00104   0.00168   0.00227
     Eigenvalues ---    0.00242   0.00245   0.00306   0.00353   0.00631
     Eigenvalues ---    0.00805   0.00932   0.01291   0.01425   0.01539
     Eigenvalues ---    0.01905   0.01932   0.02005   0.02051   0.02131
     Eigenvalues ---    0.02261   0.02298   0.02422   0.02457   0.03159
     Eigenvalues ---    0.03269   0.03483   0.03670   0.03794   0.03971
     Eigenvalues ---    0.04041   0.04174   0.04348   0.04475   0.04554
     Eigenvalues ---    0.04763   0.04901   0.05279   0.05320   0.05353
     Eigenvalues ---    0.05362   0.05477   0.05553   0.05584   0.05695
     Eigenvalues ---    0.05924   0.06510   0.08545   0.09416   0.09550
     Eigenvalues ---    0.09611   0.10981   0.11395   0.11905   0.12331
     Eigenvalues ---    0.12733   0.13031   0.13216   0.13446   0.14447
     Eigenvalues ---    0.15187   0.15315   0.15668   0.15815   0.15873
     Eigenvalues ---    0.15962   0.15986   0.15999   0.16005   0.16020
     Eigenvalues ---    0.16029   0.16037   0.16067   0.16085   0.16109
     Eigenvalues ---    0.16135   0.16211   0.16361   0.16482   0.16510
     Eigenvalues ---    0.20249   0.21323   0.22204   0.22327   0.22876
     Eigenvalues ---    0.23303   0.23757   0.23987   0.24753   0.25023
     Eigenvalues ---    0.25410   0.25932   0.26536   0.27727   0.28184
     Eigenvalues ---    0.28557   0.31529   0.32022   0.32395   0.32699
     Eigenvalues ---    0.32775   0.33352   0.33577   0.33748   0.33910
     Eigenvalues ---    0.33930   0.33990   0.34073   0.34101   0.34132
     Eigenvalues ---    0.34169   0.34189   0.34259   0.34418   0.35085
     Eigenvalues ---    0.35529   0.36238   0.36399   0.36474   0.37151
     Eigenvalues ---    0.39544   0.40200   0.42669   0.43145   0.44889
     Eigenvalues ---    0.45120   0.45137   0.45293   0.45485   0.47154
     Eigenvalues ---    0.50807   0.51171   0.51558   0.52060   0.53391
     Eigenvalues ---    0.54406   0.56412   0.701361000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 Eigenvalue     1 is   1.42D-07 Eigenvector:
                         D109      D107      D110      D108      D111
   1                    0.41715   0.40720   0.39924   0.38929   0.37473
                         D112      D105       D99      D102      D104
   1                    0.35683   0.09384   0.08695   0.08015   0.07932
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    83   82
 RFO step:  Lambda=-3.30887614D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.55692    0.44308
 Iteration  1 RMS(Cart)=  0.15583379 RMS(Int)=  0.24803035
 Iteration  2 RMS(Cart)=  0.13711204 RMS(Int)=  0.21409786
 Iteration  3 RMS(Cart)=  0.10492268 RMS(Int)=  0.18170996
 Iteration  4 RMS(Cart)=  0.09583431 RMS(Int)=  0.15055653
 Iteration  5 RMS(Cart)=  0.09135506 RMS(Int)=  0.11982375
 Iteration  6 RMS(Cart)=  0.08888523 RMS(Int)=  0.08942686
 Iteration  7 RMS(Cart)=  0.08651822 RMS(Int)=  0.05946082
 Iteration  8 RMS(Cart)=  0.08408325 RMS(Int)=  0.03040207
 Iteration  9 RMS(Cart)=  0.07850015 RMS(Int)=  0.00997565
 Iteration 10 RMS(Cart)=  0.00803551 RMS(Int)=  0.00887752
 New curvilinear step failed, DQL= 1.92D-03 SP=-6.09D-02.
 ITry= 1 IFail=1 DXMaxC= 3.88D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14868762 RMS(Int)=  0.22005459
 Iteration  2 RMS(Cart)=  0.13420953 RMS(Int)=  0.18672605
 Iteration  3 RMS(Cart)=  0.10039607 RMS(Int)=  0.15467220
 Iteration  4 RMS(Cart)=  0.09315945 RMS(Int)=  0.12378167
 Iteration  5 RMS(Cart)=  0.08974005 RMS(Int)=  0.09328743
 Iteration  6 RMS(Cart)=  0.08758685 RMS(Int)=  0.06313230
 Iteration  7 RMS(Cart)=  0.08527869 RMS(Int)=  0.03361645
 Iteration  8 RMS(Cart)=  0.08300959 RMS(Int)=  0.00922079
 Iteration  9 RMS(Cart)=  0.00986388 RMS(Int)=  0.00730663
 New curvilinear step failed, DQL= 1.90D-03 SP=-5.07D-02.
 ITry= 2 IFail=1 DXMaxC= 3.67D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.14202984 RMS(Int)=  0.19214275
 Iteration  2 RMS(Cart)=  0.12513571 RMS(Int)=  0.15896478
 Iteration  3 RMS(Cart)=  0.09725450 RMS(Int)=  0.12734554
 Iteration  4 RMS(Cart)=  0.09099884 RMS(Int)=  0.09667537
 Iteration  5 RMS(Cart)=  0.08823550 RMS(Int)=  0.06642505
 Iteration  6 RMS(Cart)=  0.08629330 RMS(Int)=  0.03662892
 Iteration  7 RMS(Cart)=  0.08408848 RMS(Int)=  0.00968677
 Iteration  8 RMS(Cart)=  0.01683645 RMS(Int)=  0.00588344
 Iteration  9 RMS(Cart)=  0.00038215 RMS(Int)=  0.00588190
 New curvilinear step failed, DQL= 1.57D-03 SP=-1.81D-03.
 ITry= 3 IFail=1 DXMaxC= 3.41D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13594096 RMS(Int)=  0.16432320
 Iteration  2 RMS(Cart)=  0.11253498 RMS(Int)=  0.13170844
 Iteration  3 RMS(Cart)=  0.09418666 RMS(Int)=  0.10049059
 Iteration  4 RMS(Cart)=  0.08958787 RMS(Int)=  0.07003264
 Iteration  5 RMS(Cart)=  0.08709777 RMS(Int)=  0.04007162
 Iteration  6 RMS(Cart)=  0.08514827 RMS(Int)=  0.01165913
 Iteration  7 RMS(Cart)=  0.02647802 RMS(Int)=  0.00462447
 Iteration  8 RMS(Cart)=  0.00091759 RMS(Int)=  0.00460066
 New curvilinear step failed, DQL= 7.75D-04 SP=-8.74D-03.
 ITry= 4 IFail=1 DXMaxC= 3.08D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13050847 RMS(Int)=  0.13664775
 Iteration  2 RMS(Cart)=  0.10228188 RMS(Int)=  0.10463892
 Iteration  3 RMS(Cart)=  0.09177031 RMS(Int)=  0.07379374
 Iteration  4 RMS(Cart)=  0.08834981 RMS(Int)=  0.04362745
 Iteration  5 RMS(Cart)=  0.08610835 RMS(Int)=  0.01449165
 Iteration  6 RMS(Cart)=  0.03696707 RMS(Int)=  0.00358372
 Iteration  7 RMS(Cart)=  0.00144533 RMS(Int)=  0.00346372
 New curvilinear step failed, DQL= 4.32D-04 SP=-2.34D-02.
 ITry= 5 IFail=1 DXMaxC= 2.72D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12437579 RMS(Int)=  0.10906911
 Iteration  2 RMS(Cart)=  0.09638959 RMS(Int)=  0.07757813
 Iteration  3 RMS(Cart)=  0.08997925 RMS(Int)=  0.04707437
 Iteration  4 RMS(Cart)=  0.08716031 RMS(Int)=  0.01753163
 Iteration  5 RMS(Cart)=  0.04723521 RMS(Int)=  0.00287809
 Iteration  6 RMS(Cart)=  0.00208878 RMS(Int)=  0.00247275
 New curvilinear step failed, DQL= 2.57D-04 SP=-4.74D-02.
 ITry= 6 IFail=1 DXMaxC= 2.31D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11542918 RMS(Int)=  0.08145167
 Iteration  2 RMS(Cart)=  0.09273683 RMS(Int)=  0.05047707
 Iteration  3 RMS(Cart)=  0.08874015 RMS(Int)=  0.02044871
 Iteration  4 RMS(Cart)=  0.05679765 RMS(Int)=  0.00263321
 Iteration  5 RMS(Cart)=  0.00282414 RMS(Int)=  0.00163173
 New curvilinear step failed, DQL= 1.72D-04 SP=-6.90D-02.
 ITry= 7 IFail=1 DXMaxC= 1.89D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10488710 RMS(Int)=  0.05407706
 Iteration  2 RMS(Cart)=  0.09055288 RMS(Int)=  0.02370211
 Iteration  3 RMS(Cart)=  0.06720785 RMS(Int)=  0.00294050
 Iteration  4 RMS(Cart)=  0.00381527 RMS(Int)=  0.00094847
 New curvilinear step failed, DQL= 1.50D-04 SP=-5.13D-02.
 ITry= 8 IFail=1 DXMaxC= 1.47D+00 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09601307 RMS(Int)=  0.02699474
 Iteration  2 RMS(Cart)=  0.07697603 RMS(Int)=  0.00415836
 Iteration  3 RMS(Cart)=  0.00541504 RMS(Int)=  0.00043586
 Iteration  4 RMS(Cart)=  0.00001705 RMS(Int)=  0.00043582
 New curvilinear step failed, DQL= 1.22D-04 SP=-7.18D-05.
 ITry= 9 IFail=1 DXMaxC= 9.99D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08263837 RMS(Int)=  0.00532550
 Iteration  2 RMS(Cart)=  0.00676330 RMS(Int)=  0.00011439
 Iteration  3 RMS(Cart)=  0.00006115 RMS(Int)=  0.00011265
 New curvilinear step failed, DQL= 6.12D-05 SP=-1.61D-04.
 ITry=10 IFail=1 DXMaxC= 4.99D-01 DCOld= 1.00D+10 DXMaxT= 3.15D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.16990826 RMS(Int)=  0.23062352 XScale=  4.79940230
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.17053503 RMS(Int)=  0.19807400 XScale=  2.20886220
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.17888680 RMS(Int)=  0.20659179 XScale=  1.35145113
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.21380726 RMS(Int)=  0.26191734 XScale=  0.91565139
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.08552290 RMS(Int)=  0.21995735 XScale=  1.14833614
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.09795755 RMS(Int)=  0.24114102 XScale=  0.98351350
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.07836604 RMS(Int)=  0.23571064 XScale=  1.01422946
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.09263786 RMS(Int)=  0.25719940 XScale=  0.89622265
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.07411029 RMS(Int)=  0.25191746 XScale=  0.91887980
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.01482206 RMS(Int)=  0.23829853 XScale=  0.99463561
 RedQX1 iteration     6 Try  1 RMS(Cart)=  0.00296441 RMS(Int)=  0.23620140 XScale=  1.01029359
 RedQX1 iteration     6 Try  2 RMS(Cart)=  0.00298238 RMS(Int)=  0.23669746 XScale=  1.00637343
 RedQX1 iteration     6 Try  3 RMS(Cart)=  0.00300072 RMS(Int)=  0.23719883 XScale=  1.00246875
 RedQX1 iteration     6 Try  4 RMS(Cart)=  0.00301944 RMS(Int)=  0.23770556 XScale=  0.99857932
 RedQX1 iteration     7 Try  1 RMS(Cart)=  0.00294697 RMS(Int)=  0.23769324 XScale=  0.99867258
 RedQX1 iteration     8 Try  1 RMS(Cart)=  0.00058939 RMS(Int)=  0.23729666 XScale=  1.00170896
 RedQX1 iteration     8 Try  2 RMS(Cart)=  0.00059011 RMS(Int)=  0.23739468 XScale=  1.00094975
 RedQX1 iteration     8 Try  3 RMS(Cart)=  0.00059084 RMS(Int)=  0.23749291 XScale=  1.00019112
 RedQX1 iteration     8 Try  4 RMS(Cart)=  0.00059156 RMS(Int)=  0.23759135 XScale=  0.99943306
 RedQX1 iteration     8 Try  5 RMS(Cart)=  0.00059229 RMS(Int)=  0.23768999 XScale=  0.99867557
 RedQX1 iteration     9 Try  1 RMS(Cart)=  0.00058850 RMS(Int)=  0.23768935 XScale=  0.99868042
 RedQX1 iteration    10 Try  1 RMS(Cart)=  0.00011770 RMS(Int)=  0.23761091 XScale=  0.99928251
 RedQX1 iteration    10 Try  2 RMS(Cart)=  0.00011773 RMS(Int)=  0.23763047 XScale=  0.99913198
 RedQX1 iteration    10 Try  3 RMS(Cart)=  0.00011776 RMS(Int)=  0.23765005 XScale=  0.99898148
 RedQX1 iteration    11 Try  1 RMS(Cart)=  0.00011768 RMS(Int)=  0.23765004 XScale=  0.99898158
 RedQX1 iteration    12 Try  1 RMS(Cart)=  0.00002354 RMS(Int)=  0.23763439 XScale=  0.99910190
 RedQX1 iteration    12 Try  2 RMS(Cart)=  0.00002354 RMS(Int)=  0.23763830 XScale=  0.99907182
 RedQX1 iteration    12 Try  3 RMS(Cart)=  0.00002354 RMS(Int)=  0.23764221 XScale=  0.99904174
 RedQX1 iteration    12 Try  4 RMS(Cart)=  0.00002354 RMS(Int)=  0.23764612 XScale=  0.99901166
 RedQX1 iteration    12 Try  5 RMS(Cart)=  0.00002354 RMS(Int)=  0.23765003 XScale=  0.99898158
 RedQX1 iteration    13 Try  1 RMS(Cart)=  0.00002354 RMS(Int)=  0.23765003 XScale=  0.99898159
 RedQX1 iteration    14 Try  1 RMS(Cart)=  0.00000471 RMS(Int)=  0.23764690 XScale=  0.99900564
 RedQX1 iteration    14 Try  2 RMS(Cart)=  0.00000471 RMS(Int)=  0.23764768 XScale=  0.99899963
 RedQX1 iteration    15 Try  1 RMS(Cart)=  0.00000471 RMS(Int)=  0.23764768 XScale=  0.99899963
 RedQX1 iteration    16 Try  1 RMS(Cart)=  0.00000094 RMS(Int)=  0.23764706 XScale=  0.99900444
 RedQX1 iteration    16 Try  2 RMS(Cart)=  0.00000094 RMS(Int)=  0.23764721 XScale=  0.99900324
 RedQX1 iteration    16 Try  3 RMS(Cart)=  0.00000094 RMS(Int)=  0.23764737 XScale=  0.99900204
 RedQX1 iteration    16 Try  4 RMS(Cart)=  0.00000094 RMS(Int)=  0.23764753 XScale=  0.99900083
 RedQX1 iteration    16 Try  5 RMS(Cart)=  0.00000094 RMS(Int)=  0.23764768 XScale=  0.99899963
 RedQX1 iteration    17 Try  1 RMS(Cart)=  0.00000094 RMS(Int)=  0.23764768 XScale=  0.99899963
 RedQX1 iteration    18 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.23764756 XScale=  0.99900059
 RedQX1 iteration    18 Try  2 RMS(Cart)=  0.00000019 RMS(Int)=  0.23764759 XScale=  0.99900035
 RedQX1 iteration    18 Try  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.23764762 XScale=  0.99900011
 RedQX1 iteration    18 Try  4 RMS(Cart)=  0.00000019 RMS(Int)=  0.23764765 XScale=  0.99899987
 RedQX1 iteration    19 Try  1 RMS(Cart)=  0.00000019 RMS(Int)=  0.23764765 XScale=  0.99899987
 RedQX1 iteration    20 Try  1 RMS(Cart)=  0.00000004 RMS(Int)=  0.23764763 XScale=  0.99900006
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00022954 RMS(Int)=  0.00026604 XScale=  4.75370312
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00022729 RMS(Int)=  0.00020599 XScale=  2.39481683
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00022320 RMS(Int)=  0.00015097 XScale=  1.61116843
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00021563 RMS(Int)=  0.00010499 XScale=  1.22232566
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00020894 RMS(Int)=  0.00007710 XScale=  0.99224797
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00004179 RMS(Int)=  0.00009591 XScale=  1.16951164
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00004287 RMS(Int)=  0.00008708 XScale=  1.12168230
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00004681 RMS(Int)=  0.00007841 XScale=  1.07832362
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00005867 RMS(Int)=  0.00006962 XScale=  1.03913936
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00009942 RMS(Int)=  0.00006036 XScale=  1.00407389
 RedQX1 iteration     2 Try  6 RMS(Cart)=  0.00007135 RMS(Int)=  0.00005490 XScale=  1.00820554
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00001378 RMS(Int)=  0.00005409 XScale=  1.00875410
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00001760 RMS(Int)=  0.00005395 XScale=  1.00895263
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00002406 RMS(Int)=  0.00005495 XScale=  1.00853561
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00003666 RMS(Int)=  0.00005783 XScale=  1.00702987
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00007158 RMS(Int)=  0.00006338 XScale=  1.00367252
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00006183 RMS(Int)=  0.00005874 XScale=  1.00582360
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00001031 RMS(Int)=  0.00005606 XScale=  1.00719517
 RedQX1 iteration     4 Try  2 RMS(Cart)=  0.00001249 RMS(Int)=  0.00005330 XScale=  1.00854213
 RedQX1 iteration     4 Try  3 RMS(Cart)=  0.00001649 RMS(Int)=  0.00005101 XScale=  1.00960106
 RedQX1 iteration     4 Try  4 RMS(Cart)=  0.00002513 RMS(Int)=  0.00005082 XScale=  1.00963449
 RedQX1 iteration     4 Try  5 RMS(Cart)=  0.00005240 RMS(Int)=  0.00005826 XScale=  1.00582192
 RedQX1 iteration     4 Try  6 RMS(Cart)=  0.00005575 RMS(Int)=  0.00006209 XScale=  1.00388537
 RedQX1 iteration     5 Try  1 RMS(Cart)=  0.00000946 RMS(Int)=  0.00006037 XScale=  1.00492296
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67607   0.00017   0.00000   0.00000  -0.00015  -7.67622
    Y1        6.25054  -0.00002   0.00000   0.00000   0.00021   6.25075
    Z1        3.45366   0.00000   0.00000   0.00000  -0.00003   3.45363
    X8        7.77070   0.00000   0.00000   0.00000  -0.00014   7.77057
    Y8        4.32189  -0.00001   0.00000   0.00000  -0.00023   4.32166
    Z8        4.84352  -0.00013   0.00000   0.00000   0.00001   4.84353
   X34       -5.43872  -0.00136   0.00000   0.00000   0.00029  -5.43844
   Y34       -6.71217   0.00216   0.00000   0.00000   0.00002  -6.71215
   Z34        4.72042  -0.00326   0.00000   0.00000   0.00002   4.72044
    R1        2.93225  -0.00007  -0.00019  -0.00227   0.01650   2.94875
    R2        2.07149  -0.00007  -0.00017  -0.00011   0.01047   2.08196
    R3        2.06900  -0.00002   0.00005  -0.00053   0.00075   2.06975
    R4        2.07532  -0.00007  -0.00016  -0.00057   0.00985   2.08517
    R5        2.84147  -0.00017  -0.00007  -0.00360  -0.00221   2.83926
    R6        2.06997  -0.00006  -0.00008   0.00087   0.00976   2.07973
    R7        2.07724  -0.00005  -0.00013  -0.00063   0.00832   2.08556
    R8        2.61862  -0.00018  -0.00024  -0.00473   0.00136   2.61999
    R9        2.65187   0.00007   0.00021  -0.00135   0.00326   2.65514
   R10        2.66376  -0.00002   0.00020   0.00371   0.00381   2.66757
   R11        2.03703  -0.00007  -0.00009  -0.00153   0.00435   2.04139
   R12        2.57476   0.00002   0.00001   0.00132   0.00262   2.57738
   R13        1.91730  -0.00005  -0.00006  -0.00110   0.00430   1.92160
   R14        2.55202  -0.00004  -0.00019  -0.00791   0.00026   2.55227
   R15        2.03818  -0.00001  -0.00001  -0.00011   0.00257   2.04075
   R16        3.83432   0.00005   0.00076  -0.00056   0.00037   3.83470
   R17        2.91643   0.00003   0.00022   0.00007   0.00156   2.91798
   R18        2.07327  -0.00003  -0.00009  -0.00191   0.00049   2.07376
   R19        2.07305  -0.00003  -0.00005  -0.00097   0.00052   2.07357
   R20        2.06819  -0.00002  -0.00002  -0.00197   0.00075   2.06895
   R21        2.84456   0.00006   0.00028   0.00126   0.00700   2.85156
   R22        2.07813  -0.00003  -0.00009  -0.00238   0.00011   2.07824
   R23        2.07809  -0.00003  -0.00007  -0.00137   0.00028   2.07837
   R24        2.61705   0.00013   0.00033   0.00457   0.00834   2.62539
   R25        2.65484  -0.00010  -0.00030  -0.00336  -0.00210   2.65274
   R26        2.66697  -0.00002   0.00006  -0.00157   0.00480   2.67176
   R27        2.03601  -0.00004  -0.00006  -0.00202  -0.00155   2.03446
   R28        2.57637   0.00000  -0.00003   0.00078   0.00381   2.58018
   R29        1.91796   0.00000   0.00000  -0.00055   0.00008   1.91804
   R30        2.54919  -0.00003  -0.00008  -0.00266  -0.00221   2.54697
   R31        2.03792  -0.00006  -0.00008  -0.00208  -0.00006   2.03787
   R32        3.83289  -0.00011   0.00000  -0.00016   0.00681   3.83970
   R33        1.84627   0.00001   0.00004  -0.00089  -0.00002   1.84625
   R34        1.84529   0.00000  -0.00001  -0.00223   0.00073   1.84602
   R35        3.90926   0.00003  -0.00047  -0.02018  -0.00990   3.89936
   R36        2.08475  -0.00341  -0.00482  -0.01594   1.50745   3.59220
   R37        2.08624  -0.00429  -0.00821  -0.00785   1.47791   3.56415
   R38        2.07895  -0.00324  -0.00442  -0.01480   0.90903   2.98797
   R39        2.91696  -0.00096  -0.00361   0.01071   0.25120   3.16816
   R40        2.08673  -0.00314  -0.00521  -0.01495   1.29288   3.37961
   R41        2.08505  -0.00245  -0.00447  -0.00258   1.27227   3.35732
   R42        2.91722   0.00760   0.02215  -0.03874   1.10536   4.02258
   R43        2.08632  -0.00267  -0.00521   0.01429   1.01527   3.10159
   R44        2.07959  -0.00329  -0.00609  -0.00095   0.77893   2.85852
   R45        2.86958  -0.00043  -0.00278   0.03169   0.03466   2.90424
   R46        2.44114   0.00020   0.00070   0.00498   0.05820   2.49933
   R47        2.53942  -0.00010   0.00038  -0.01209   0.00434   2.54376
   R48        3.74422  -0.00004   0.00022  -0.00184   0.02021   3.76442
   R49        1.91851  -0.00011  -0.00024   0.00043   0.01700   1.93551
   R50        1.91651  -0.00016  -0.00028  -0.00310   0.04745   1.96396
    A1        1.94530  -0.00002   0.00007  -0.00074   0.00007   1.94537
    A2        1.91450   0.00002  -0.00031   0.00318   0.00361   1.91811
    A3        1.95730  -0.00002   0.00009  -0.00203  -0.00059   1.95670
    A4        1.88449   0.00002  -0.00039   0.00569   0.00108   1.88558
    A5        1.89065  -0.00003   0.00092  -0.00811  -0.00206   1.88859
    A6        1.86859   0.00002  -0.00041   0.00235  -0.00220   1.86640
    A7        1.97761   0.00013   0.00007  -0.00684  -0.00677   1.97085
    A8        1.91375   0.00000   0.00006  -0.00279  -0.00098   1.91277
    A9        1.91012  -0.00002   0.00043   0.00845   0.00835   1.91848
   A10        1.88864  -0.00007  -0.00071  -0.00072  -0.00313   1.88551
   A11        1.91337  -0.00004  -0.00042   0.01063   0.00541   1.91879
   A12        1.85634  -0.00001   0.00060  -0.00906  -0.00287   1.85347
   A13        2.30825   0.00006   0.00078  -0.00441  -0.00312   2.30512
   A14        2.14782  -0.00010  -0.00081   0.00642   0.00181   2.14963
   A15        1.82707   0.00004   0.00003  -0.00208   0.00123   1.82830
   A16        1.91341   0.00000  -0.00003   0.00072  -0.00191   1.91149
   A17        2.23452   0.00003   0.00037  -0.00122   0.00162   2.23615
   A18        2.13516  -0.00004  -0.00035   0.00056   0.00034   2.13550
   A19        1.91339  -0.00005  -0.00007   0.00210  -0.00072   1.91267
   A20        2.18148   0.00006   0.00025   0.00161   0.00310   2.18457
   A21        2.18831  -0.00001  -0.00018  -0.00372  -0.00239   2.18591
   A22        1.91068  -0.00002   0.00003  -0.00135  -0.00031   1.91037
   A23        2.16789  -0.00002  -0.00021   0.00088  -0.00146   2.16643
   A24        2.20461   0.00004   0.00018   0.00050   0.00175   2.20636
   A25        1.86023   0.00003   0.00003   0.00059   0.00162   1.86186
   A26        2.21300  -0.00011  -0.00147  -0.07790  -0.06118   2.15182
   A27        2.20994   0.00008   0.00143   0.07739   0.05941   2.26935
   A28        1.94602  -0.00006  -0.00027  -0.00156  -0.00177   1.94425
   A29        1.94680  -0.00007  -0.00038  -0.00140  -0.00231   1.94449
   A30        1.91571   0.00009   0.00020   0.00045   0.00123   1.91694
   A31        1.89927   0.00005   0.00072  -0.00077   0.00092   1.90019
   A32        1.87743  -0.00001  -0.00006   0.00088   0.00053   1.87795
   A33        1.87598   0.00001  -0.00021   0.00263   0.00161   1.87759
   A34        1.97408  -0.00011  -0.00029   0.00179   0.00677   1.98085
   A35        1.90864  -0.00001  -0.00015   0.00090  -0.00001   1.90863
   A36        1.90882   0.00007  -0.00009  -0.00164  -0.00485   1.90397
   A37        1.90527   0.00007   0.00004   0.00294   0.00043   1.90570
   A38        1.90602   0.00003  -0.00001  -0.00263  -0.00355   1.90247
   A39        1.85737  -0.00004   0.00056  -0.00156   0.00085   1.85822
   A40        2.30894  -0.00025  -0.00064   0.00206   0.00662   2.31556
   A41        2.14781   0.00028   0.00068  -0.00143  -0.00406   2.14376
   A42        1.82641  -0.00003  -0.00004  -0.00058  -0.00255   1.82386
   A43        1.91335   0.00000  -0.00004   0.00118   0.00179   1.91514
   A44        2.23623  -0.00003  -0.00032   0.00066  -0.00029   2.23594
   A45        2.13343   0.00003   0.00033  -0.00180  -0.00144   2.13199
   A46        1.91356   0.00002   0.00007  -0.00187   0.00050   1.91406
   A47        2.18299   0.00000   0.00019   0.00092  -0.00083   2.18216
   A48        2.18663  -0.00002  -0.00026   0.00095   0.00032   2.18695
   A49        1.91029   0.00004   0.00010   0.00417   0.00406   1.91435
   A50        2.16807  -0.00001   0.00003  -0.00080   0.00002   2.16809
   A51        2.20483  -0.00003  -0.00013  -0.00338  -0.00409   2.20074
   A52        1.86116  -0.00003  -0.00009  -0.00289  -0.00381   1.85736
   A53        2.16799  -0.00016  -0.00044  -0.00819  -0.00042   2.16757
   A54        2.25400   0.00019   0.00053   0.01108   0.00420   2.25821
   A55        1.94665   0.00001   0.00001   0.00096   0.00101   1.94766
   A56        2.08103  -0.00001   0.00014  -0.01092  -0.01002   2.07101
   A57        2.24106   0.00002  -0.00024   0.00369   0.00384   2.24490
   A58        1.89239  -0.00099  -0.00194  -0.00314   0.03465   1.92703
   A59        1.86986   0.00012  -0.01396   0.04978   0.18333   2.05319
   A60        1.92810   0.00242   0.00558   0.03818   0.06230   1.99040
   A61        1.88335   0.00041   0.01304  -0.04099   0.18363   2.06698
   A62        1.95230  -0.00077   0.00395  -0.04463  -0.05255   1.89975
   A63        1.93510  -0.00119  -0.00735   0.00301  -0.45645   1.47865
   A64        1.91023   0.00097   0.01028  -0.05425   0.04361   1.95384
   A65        1.90927  -0.00089  -0.00066  -0.06252  -0.02032   1.88895
   A66        1.95034  -0.00139  -0.00323   0.00672  -0.42202   1.52832
   A67        1.86126  -0.00049  -0.00362   0.02463   0.01797   1.87924
   A68        1.91137   0.00023  -0.01006   0.04625   0.15081   2.06218
   A69        1.91922   0.00161   0.00737   0.03946   0.19421   2.11342
   A70        1.89912   0.00049  -0.00199   0.02617   0.10951   2.00862
   A71        1.90845   0.00102  -0.00372   0.07493   0.19326   2.10172
   A72        1.99709  -0.00030  -0.00547   0.16202  -0.12252   1.87457
   A73        1.88008  -0.00080   0.00420  -0.11118   0.00014   1.88022
   A74        1.89269  -0.00010   0.00324  -0.11685  -0.14516   1.74753
   A75        1.88307  -0.00036   0.00431  -0.05307  -0.07733   1.80575
   A76        2.13532   0.00002   0.00200  -0.02619  -0.00283   2.13249
   A77        2.06883  -0.00016  -0.00099   0.03339   0.00604   2.07487
   A78        2.07902   0.00015  -0.00102  -0.00753  -0.00435   2.07467
   A79        2.10826   0.00007  -0.00034  -0.00311  -0.02327   2.08499
   A80        2.11978  -0.00026  -0.00201  -0.00444   0.00139   2.12118
   A81        2.05499   0.00019   0.00234   0.00744   0.02176   2.07675
   A82        1.93098   0.00020   0.00027  -0.00564  -0.01053   1.92045
   A83        1.92313  -0.00017   0.00035   0.08454   0.06853   1.99166
   A84        2.04729  -0.00014   0.00044  -0.11162  -0.08510   1.96219
   A85        1.89921   0.00002  -0.00028  -0.03953  -0.03318   1.86602
   A86        2.03127  -0.00007  -0.00148   0.06970   0.06016   2.09143
   A87        1.59787   0.00013   0.00084   0.01695   0.01417   1.61205
   A88        2.79932  -0.00016  -0.00263   0.07447   0.07140   2.87072
   A89        3.54869   0.00039   0.00218   0.15639   0.11123   3.65992
    D1       -1.01763   0.00003  -0.00036   0.00745   0.00233  -1.01530
    D2        1.09438   0.00003  -0.00119  -0.00009  -0.00687   1.08750
    D3        3.12436   0.00001  -0.00019  -0.00776  -0.00610   3.11825
    D4       -3.10377  -0.00001   0.00028  -0.00126  -0.00144  -3.10521
    D5       -0.99176   0.00000  -0.00055  -0.00880  -0.01065  -1.00241
    D6        1.03822  -0.00002   0.00046  -0.01647  -0.00988   1.02835
    D7        1.10554  -0.00004   0.00094  -0.00502  -0.00070   1.10484
    D8       -3.06563  -0.00003   0.00011  -0.01256  -0.00991  -3.07554
    D9       -1.03565  -0.00005   0.00112  -0.02023  -0.00914  -1.04479
   D10        2.11601  -0.00002  -0.00012  -0.06656  -0.05139   2.06462
   D11       -1.01327   0.00002  -0.00048  -0.05758  -0.04396  -1.05723
   D12       -0.01010  -0.00005   0.00026  -0.05803  -0.04358  -0.05368
   D13       -3.13938  -0.00002  -0.00010  -0.04905  -0.03615   3.10765
   D14       -2.02778   0.00001   0.00017  -0.05255  -0.04132  -2.06910
   D15        1.12613   0.00005  -0.00019  -0.04357  -0.03389   1.09223
   D16       -3.12853   0.00002  -0.00042   0.01910   0.01614  -3.11239
   D17        0.02797  -0.00003   0.00026   0.01510   0.01191   0.03988
   D18        0.00239  -0.00001  -0.00012   0.01137   0.00972   0.01211
   D19       -3.12430  -0.00006   0.00056   0.00737   0.00549  -3.11881
   D20        3.13011   0.00000   0.00004  -0.01266  -0.01109   3.11903
   D21       -0.00687  -0.00003   0.00025  -0.00933  -0.00770  -0.01457
   D22       -0.00206   0.00002  -0.00024  -0.00575  -0.00535  -0.00741
   D23       -3.13904   0.00000  -0.00003  -0.00242  -0.00197  -3.14101
   D24       -0.00189  -0.00001   0.00043  -0.01297  -0.01067  -0.01256
   D25       -3.13993   0.00002   0.00013  -0.03594  -0.03164   3.11161
   D26        3.12581   0.00004  -0.00020  -0.00926  -0.00672   3.11909
   D27       -0.01224   0.00007  -0.00050  -0.03223  -0.02769  -0.03993
   D28        0.00095  -0.00003   0.00052  -0.00221  -0.00118  -0.00022
   D29        3.13961   0.00000  -0.00001   0.01004   0.00847  -3.13511
   D30        3.13792  -0.00001   0.00031  -0.00554  -0.00455   3.13337
   D31       -0.00661   0.00002  -0.00022   0.00671   0.00510  -0.00151
   D32        0.00055   0.00002  -0.00057   0.00915   0.00714   0.00769
   D33        3.13861  -0.00001  -0.00028   0.03166   0.02970  -3.11488
   D34       -3.13803   0.00000  -0.00003  -0.00342  -0.00277  -3.14080
   D35        0.00003  -0.00004   0.00027   0.01909   0.01979   0.01982
   D36       -2.55831  -0.00007   0.00109   0.01814   0.01467  -2.54364
   D37        1.62390  -0.00011   0.00103   0.01604   0.01834   1.64224
   D38       -0.17101  -0.00010  -0.00044  -0.00142   0.00667  -0.16433
   D39        0.58752  -0.00003   0.00073  -0.00905  -0.01137   0.57615
   D40       -1.51345  -0.00007   0.00067  -0.01116  -0.00770  -1.52116
   D41        2.97482  -0.00006  -0.00079  -0.02861  -0.01937   2.95546
   D42       -1.06222   0.00001  -0.00021   0.00426   0.00356  -1.05865
   D43        3.09371   0.00001   0.00005  -0.00137  -0.00161   3.09209
   D44        1.06612   0.00003  -0.00049   0.00092   0.00010   1.06622
   D45        1.06513  -0.00002   0.00026   0.00117   0.00187   1.06700
   D46       -1.06213  -0.00002   0.00052  -0.00446  -0.00331  -1.06544
   D47       -3.08971   0.00000  -0.00002  -0.00217  -0.00160  -3.09131
   D48       -3.14079   0.00000  -0.00011   0.00386   0.00322  -3.13757
   D49        1.01514   0.00000   0.00015  -0.00177  -0.00196   1.01318
   D50       -1.01244   0.00002  -0.00038   0.00052  -0.00025  -1.01269
   D51       -0.05762   0.00007  -0.00019   0.02687   0.01774  -0.03987
   D52        3.09153   0.00000   0.00053   0.01609   0.00912   3.10065
   D53        2.07153   0.00003  -0.00056   0.03135   0.02266   2.09419
   D54       -1.06251  -0.00005   0.00017   0.02056   0.01404  -1.04847
   D55       -2.18753   0.00003   0.00012   0.02966   0.02194  -2.16559
   D56        0.96161  -0.00004   0.00085   0.01888   0.01333   0.97494
   D57       -3.13547  -0.00004   0.00139  -0.00815  -0.00825   3.13946
   D58       -0.01341  -0.00004   0.00022  -0.00649  -0.00507  -0.01847
   D59       -0.00042   0.00003   0.00076   0.00119  -0.00078  -0.00120
   D60        3.12165   0.00003  -0.00040   0.00285   0.00240   3.12405
   D61        3.13621   0.00002  -0.00095   0.00940   0.00924  -3.13773
   D62       -0.00692   0.00004  -0.00052   0.00730   0.00615  -0.00077
   D63        0.00039  -0.00004  -0.00039   0.00115   0.00266   0.00305
   D64        3.14044  -0.00002   0.00004  -0.00096  -0.00043   3.14001
   D65        0.00031  -0.00001  -0.00087  -0.00310  -0.00136  -0.00105
   D66       -3.13391  -0.00013  -0.00029  -0.00280   0.00157  -3.13234
   D67       -3.12313  -0.00001   0.00022  -0.00467  -0.00433  -3.12746
   D68        0.02584  -0.00013   0.00080  -0.00438  -0.00140   0.02444
   D69       -0.00021   0.00003  -0.00015  -0.00317  -0.00367  -0.00388
   D70       -3.14054   0.00002   0.00042   0.00077  -0.00087  -3.14141
   D71       -3.14026   0.00001  -0.00058  -0.00106  -0.00056  -3.14082
   D72        0.00260   0.00000  -0.00001   0.00287   0.00223   0.00483
   D73       -0.00006  -0.00002   0.00061   0.00380   0.00304   0.00299
   D74        3.13367   0.00011  -0.00001   0.00336  -0.00012   3.13355
   D75        3.14023   0.00000   0.00003  -0.00024   0.00019   3.14042
   D76       -0.00922   0.00013  -0.00059  -0.00068  -0.00298  -0.01220
   D77        0.50717   0.00011  -0.00041   0.00207  -0.00243   0.50473
   D78        2.62236   0.00004   0.00001   0.07770   0.05411   2.67647
   D79       -1.88770   0.00017   0.00020   0.10666   0.07777  -1.80993
   D80       -2.62531  -0.00004   0.00031   0.00253   0.00125  -2.62407
   D81       -0.51012  -0.00011   0.00073   0.07816   0.05779  -0.45233
   D82        1.26301   0.00002   0.00093   0.10712   0.08144   1.34445
   D83       -2.06046   0.00006   0.00014   0.02079   0.01247  -2.04799
   D84        2.10273  -0.00009  -0.00023   0.00023   0.00493   2.10765
   D85        0.03257  -0.00008   0.00108  -0.07320  -0.05776  -0.02519
   D86        0.88283   0.00013  -0.00046  -0.02187  -0.01999   0.86283
   D87       -1.23717  -0.00002  -0.00084  -0.04243  -0.02754  -1.26471
   D88        2.97586   0.00000   0.00047  -0.11586  -0.09022   2.88564
   D89        3.08610   0.00018  -0.00464   0.14914   0.05770  -3.13939
   D90        1.05268   0.00072  -0.00579   0.18604   0.02275   1.07544
   D91       -1.07683   0.00021  -0.01250   0.17482   0.02267  -1.05415
   D92       -1.08728   0.00007  -0.00047   0.14139   0.10801  -0.97927
   D93       -3.12070   0.00061  -0.00162   0.17829   0.07306  -3.04763
   D94        1.03298   0.00010  -0.00833   0.16707   0.07298   1.10596
   D95        1.01586  -0.00076   0.01373   0.06097   0.06909   1.08495
   D96       -1.01755  -0.00022   0.01258   0.09786   0.03415  -0.98341
   D97        3.13612  -0.00072   0.00587   0.08665   0.03407  -3.11300
   D98        1.02565  -0.00038  -0.00053   0.39346   0.32962   1.35527
   D99       -1.02359  -0.00027  -0.00235   0.46966   0.08090  -0.94270
   D100      -3.13781  -0.00035  -0.00148   0.37178   0.13846  -2.99935
   D101      -3.13794   0.00008   0.00349   0.36104   0.19401  -2.94393
   D102       1.09600   0.00019   0.00167   0.43724  -0.05471   1.04129
   D103      -1.01822   0.00011   0.00254   0.33936   0.00286  -1.01536
   D104      -1.09814   0.00057  -0.00261   0.44097   0.53571  -0.56243
   D105       3.13581   0.00068  -0.00443   0.51717   0.28698  -2.86039
   D106       1.02159   0.00059  -0.00356   0.41929   0.34455   1.36614
   D107       2.16417   0.00025  -0.00005   1.88396   1.28833  -2.83068
   D108      -0.98353   0.00034  -0.00174   1.81942   1.24220   0.25867
   D109      -1.99576   0.00060  -0.00389   1.94012   1.26796  -0.72780
   D110       1.13972   0.00070  -0.00558   1.87558   1.22183   2.36155
   D111       0.03601  -0.00059   0.00519   1.71939   1.17612   1.21214
   D112      -3.11169  -0.00049   0.00350   1.65486   1.12999  -1.98170
   D113      -0.73789  -0.00005  -0.00027   0.06234   0.05999  -0.67790
   D114       1.45197  -0.00004  -0.00182   0.00994   0.01560   1.46757
   D115      -2.79816   0.00013  -0.00176   0.03356   0.03458  -2.76357
   D116       2.53559  -0.00024   0.00226   0.02200   0.02564   2.56123
   D117      -1.55774  -0.00023   0.00071  -0.03039  -0.01874  -1.57648
   D118       0.47532  -0.00006   0.00078  -0.00678   0.00024   0.47556
   D119      -3.12037  -0.00020   0.00198   0.10391   0.07615  -3.04422
   D120       0.03992  -0.00027   0.00277   0.11105   0.08231   0.12223
   D121       0.01532  -0.00010   0.00036   0.04143   0.03157   0.04689
   D122      -3.10758  -0.00018   0.00115   0.04857   0.03773  -3.06985
         Item               Value     Threshold  Converged?
 Maximum Force            0.007591     0.000450     NO 
 RMS     Force            0.000777     0.000300     NO 
 Maximum Displacement     4.258399     0.001800     NO 
 RMS     Displacement     0.675997     0.001200     NO 
 Predicted change in Energy=-1.981753D+00
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.080207    2.847670    0.336649
      3          6           0       -2.712203    2.520329   -0.191398
      4          6           0       -2.163130    1.346769   -0.684838
      5          7           0       -1.666332    3.456769   -0.249383
      6          6           0       -0.545184    2.859881   -0.746320
      7          7           0       -0.808972    1.563720   -1.019292
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.892075    1.605583    1.417831
     10          6           0        4.004198    1.060771    0.326099
     11          6           0        2.624549    1.016067    0.168878
     12          7           0        4.509814    0.446140   -0.830254
     13          6           0        3.476401    0.060096   -1.634784
     14          7           0        2.303960    0.389187   -1.057164
     15          1           0       -3.619085    2.539402    2.481181
     16          1           0       -5.084466    3.497256    2.171709
     17          1           0       -3.497307    4.245524    1.966014
     18          1           0       -4.708416    1.949760    0.235101
     19          1           0       -4.549896    3.624548   -0.290928
     20          1           0       -2.647081    0.391090   -0.824193
     21          1           0       -1.733624    4.428707    0.041867
     22          1           0        0.399271    3.364868   -0.884954
     23          1           0        3.528525    3.141277    2.197178
     24          1           0        3.434747    1.581868    3.061328
     25          1           0        4.811518    2.662362    3.317011
     26          1           0        5.502836    0.788415    1.828532
     27          1           0        5.594325    2.330087    0.980160
     28          1           0        1.866781    1.371588    0.845962
     29          1           0        5.494782    0.313963   -1.036555
     30          1           0        3.599642   -0.436024   -2.584315
     31          8           0        0.512365    0.028816   -3.793307
     32          1           0        0.199030   -0.777085   -4.248125
     33          1           0        0.674482    0.757317   -4.423612
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.764413   -2.368936    3.484945
     36          1           0       -4.366004   -2.626410    1.800654
     37          1           0       -3.100063   -5.005786    3.078460
     38          6           0       -2.093947   -4.340479    1.243232
     39          1           0       -3.192275   -5.434452    0.351430
     40          1           0       -0.792140   -5.330943    1.936518
     41          6           0       -1.691813   -2.423261    0.410319
     42          1           0       -0.464522   -1.598587    1.122715
     43          1           0       -2.818550   -1.445850    0.158751
     44          6           0       -1.092442   -2.645724   -0.987250
     45          8           0       -0.422750   -1.700307   -1.625174
     46          7           0       -1.201846   -3.860999   -1.555689
     47          1           0       -0.732446   -4.044139   -2.447408
     48          1           0       -1.770754   -4.614794   -1.121821
     49         30           0        0.409061    0.106491   -1.733905
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.560412   0.000000
     3  C    2.553133   1.502471   0.000000
     4  C    3.709950   2.640327   1.386437   0.000000
     5  N    3.174210   2.557582   1.405037   2.211002   0.000000
     6  C    4.381111   3.697210   2.262567   2.216086   1.363889
     7  N    4.661445   3.766707   2.285344   1.411620   2.216182
     8  C    8.270355   8.507868   7.362845   7.128130   6.532052
     9  C    9.123716   9.122148   7.826329   7.366419   7.015639
    10  C    8.506952   8.279536   6.892616   6.256175   6.182790
    11  C    7.260451   6.952458   5.556395   4.874430   4.954153
    12  N    9.419678   8.995415   7.541083   6.735018   6.895367
    13  C    8.908646   8.292132   6.814318   5.861931   6.316995
    14  N    7.574053   6.981723   5.518443   4.583720   5.081908
    15  H    1.101727   2.215103   2.822318   3.683186   3.480056
    16  H    1.095265   2.190421   3.488021   4.617214   4.188910
    17  H    1.103425   2.224544   2.871779   4.148473   2.980367
    18  H    2.190409   1.100546   2.119508   2.772791   3.429297
    19  H    2.196908   1.103629   2.146234   3.322663   2.888739
    20  H    4.188205   3.071839   2.222235   1.080255   3.269658
    21  H    3.141183   2.844825   2.157299   3.195453   1.016867
    22  H    5.221568   4.671780   3.297808   3.267823   2.163125
    23  H    7.601423   7.838404   6.711003   6.627308   5.750803
    24  H    7.791229   8.093248   7.017545   6.739826   6.363731
    25  H    9.020848   9.379748   8.302740   8.148085   7.437257
    26  H    9.891143   9.914684   8.635191   8.086769   7.926841
    27  H    9.742696   9.709715   8.390897   7.994826   7.449720
    28  H    6.313772   6.148568   4.833510   4.310933   4.246251
    29  H   10.416319   9.999289   8.540313   7.735245   7.859925
    30  H    9.601183   8.848433   7.369224   6.324232   6.952426
    31  O    7.954331   6.789270   5.438678   4.307882   5.390452
    32  H    8.470962   7.243678   5.983749   4.773633   6.115148
    33  H    8.247253   7.045334   5.699955   4.730531   5.494601
    34  C    6.993337   6.860866   6.643207   5.885418   7.624788
    35  H    6.344362   6.518255   6.190211   5.599333   6.920525
    36  H    5.942002   5.673671   5.761271   5.178463   6.963903
    37  H    8.461981   8.375858   8.214914   7.442796   9.205703
    38  C    7.918995   7.512431   7.036412   6.005584   7.950335
    39  H    8.908521   8.329598   7.987720   6.936711   9.041200
    40  H    9.237503   8.958833   8.358058   7.303626   9.097596
    41  C    6.361708   5.787276   5.083536   3.954066   5.916976
    42  H    6.124660   5.784487   4.872826   3.850668   5.374349
    43  H    5.189231   4.478587   3.983025   2.989973   5.052707
    44  C    7.223983   6.391935   5.472212   4.144614   6.173671
    45  O    7.088507   6.157097   5.011096   3.632882   5.480395
    46  N    8.427246   7.541363   6.698045   5.366870   7.447947
    47  H    9.133036   8.152025   7.218120   5.849393   7.871917
    48  H    8.758763   7.946640   7.256858   5.990422   8.119248
    49  Zn   6.551594   5.652857   4.236535   3.042203   4.211345
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350605   0.000000
     8  C    5.741938   6.129639   0.000000
     9  C    5.985031   6.200263   1.544130   0.000000
    10  C    5.008368   5.022912   2.553268   1.508981   0.000000
    11  C    3.779477   3.674335   3.091898   2.655012   1.389298
    12  N    5.602339   5.438218   3.880912   2.558186   1.403771
    13  C    4.980091   4.583027   4.794252   3.702853   2.263842
    14  N    3.783990   3.327358   4.469523   3.782004   2.292433
    15  H    4.468595   4.593692   7.735647   8.628011   8.058856
    16  H    5.433804   5.674584   9.284029  10.182246   9.588876
    17  H    4.241673   4.830245   7.879992   8.812011   8.312914
    18  H    4.373101   4.114388   9.128694   9.679191   8.758323
    19  H    4.102416   4.332671   9.217547   9.805452   8.951323
    20  H    3.243296   2.189011   7.794428   7.958677   6.783152
    21  H    2.120105   3.192052   6.716782   7.332339   6.659307
    22  H    1.079919   2.173024   5.180284   5.346325   4.446461
    23  H    5.033733   5.625678   1.097386   2.196589   2.838257
    24  H    5.654321   5.887354   1.097285   2.196691   2.842058
    25  H    6.726360   7.183345   1.094840   2.174892   3.487465
    26  H    6.891979   6.967792   2.172442   1.099758   2.139486
    27  H    6.399608   6.751840   2.169049   1.099825   2.137162
    28  H    3.250839   3.267376   2.971092   3.087749   2.221580
    29  H    6.561031   6.426469   4.331517   2.838229   2.153228
    30  H    5.605426   5.087647   5.845740   4.675009   3.297661
    31  O    4.291558   3.434679   7.645926   6.987418   5.497939
    32  H    5.103334   4.113490   8.431614   7.733359   6.227403
    33  H    4.408043   3.800042   7.935376   7.254661   5.808515
    34  C    7.554997   6.543788   9.107967   9.388233   8.564872
    35  H    6.835982   6.055312   7.553752   8.023627   7.417416
    36  H    7.154379   6.177520   9.828470  10.186675   9.264442
    37  H    9.111809   8.074594  10.269527  10.504388   9.739051
    38  C    7.629035   6.452111   9.174876   9.175546   8.197683
    39  H    8.775427   7.518871  10.856501  10.772930   9.694214
    40  H    8.622540   7.501564   9.081583   8.983024   8.151828
    41  C    5.528486   4.326570   7.778468   7.784231   6.677583
    42  H    4.835054   3.834974   6.173854   6.248754   5.260821
    43  H    4.952440   3.805745   8.230859   8.387506   7.270559
    44  C    5.537980   4.219099   8.001386   7.724795   6.437291
    45  O    4.645718   3.342175   7.348710   6.959608   5.570357
    46  N    6.801214   5.465313   9.110340   8.709835   7.407283
    47  H    7.112965   5.787353   9.415738   8.859722   7.495882
    48  H    7.583785   6.253765   9.788725   9.462358   8.225484
    49  Zn   3.076860   2.029234   6.077023   5.681384   4.251973
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208463   0.000000
    13  C    2.211952   1.365372   0.000000
    14  N    1.413837   2.218225   1.347800   0.000000
    15  H    6.830100   9.023655   8.569367   7.226740   0.000000
    16  H    8.342454  10.505775   9.979575   8.641444   1.777808
    17  H    7.150959   9.293462   8.894727   7.593790   1.786359
    18  H    7.392465   9.400619   8.605727   7.299230   2.564994
    19  H    7.647761   9.616210   8.884408   7.617744   3.119060
    20  H    5.400636   7.157110   6.185762   4.956520   4.060238
    21  H    5.536778   7.456672   7.002877   5.816157   3.615894
    22  H    3.402836   5.041680   4.577389   3.537255   5.306547
    23  H    3.073709   4.170376   4.917349   4.434444   7.178527
    24  H    3.056602   4.194050   4.936698   4.434314   7.142128
    25  H    4.171793   4.711950   5.751052   5.530694   8.472827
    26  H    3.330287   2.858739   4.078167   4.326595   9.311356
    27  H    3.347297   2.828961   4.059112   4.329466   9.337226
    28  H    1.076592   3.263707   3.234964   2.185893   5.842299
    29  H    3.191278   1.014984   2.120422   3.191775  10.019462
    30  H    3.261817   2.164106   1.078393   2.166092   9.307117
    31  O    4.597270   4.993340   3.666839   3.290313   7.920929
    32  H    5.348687   5.635688   4.274527   3.996643   8.417877
    33  H    4.996066   5.264867   4.014278   3.758150   8.323864
    34  C    7.521167   9.035467   8.396619   7.417733   6.136270
    35  H    6.458911   8.118591   7.718676   6.692507   5.342203
    36  H    8.049730   9.754096   8.973454   7.858077   5.263708
    37  H    8.803383  10.144544   9.546084   8.684042   7.586567
    38  C    7.218796   8.415505   7.660080   6.855884   7.154812
    39  H    8.687805   9.762167   8.866022   8.130652   8.264403
    40  H    7.421781   8.315072   7.748415   7.160157   8.380370
    41  C    5.524332   6.944974   6.087688   5.101919   5.712344
    42  H    4.157953   5.721802   5.087820   4.045691   5.377700
    43  H    5.973982   7.632999   6.716476   5.575475   4.681535
    44  C    5.344283   6.400745   5.349307   4.555339   6.730488
    45  O    4.459074   5.437768   4.278141   3.481891   6.712216
    46  N    6.434377   7.190325   6.104690   5.532024   7.943834
    47  H    6.612114   7.089365   5.934602   5.550399   8.715887
    48  H    7.258870   8.071159   7.046302   6.453473   8.220735
    49  Zn   3.058806   4.212852   3.069292   2.031880   6.317592
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.766717   0.000000
    18  H    2.507311   3.119836   0.000000
    19  H    2.523202   2.566581   1.762598   0.000000
    20  H    4.956263   4.833715   2.792966   3.789502   0.000000
    21  H    4.078231   2.616577   3.877101   2.947679   4.229281
    22  H    6.279497   4.907840   5.417151   4.991447   4.257617
    23  H    8.620382   7.115836   8.550828   8.466706   7.404750
    24  H    8.777080   7.506541   8.627515   8.897453   7.314633
    25  H    9.996963   8.565522  10.031705  10.078645   8.828303
    26  H   10.933735   9.642255  10.399876  10.658010   8.579975
    27  H   10.808267   9.343371  10.336645  10.305169   8.656568
    28  H    7.388904   6.187687   6.628774   6.895077   4.911796
    29  H   11.504208  10.263053  10.411445  10.602428   8.144997
    30  H   10.653835   9.643084   9.092024   9.389507   6.542454
    31  O    8.884594   8.187055   6.868380   7.128985   4.350744
    32  H    9.348775   8.803694   7.184569   7.588549   4.603074
    33  H    9.174476   8.390395   7.218111   7.252187   4.911489
    34  C    7.393661   7.840070   6.224124   7.878772   5.161124
    35  H    6.867281   7.004366   6.154654   7.611700   5.192833
    36  H    6.176824   6.928596   4.848663   6.594164   4.353139
    37  H    8.778484   9.326418   7.684472   9.377497   6.675490
    38  C    8.440105   8.729907   6.886137   8.475080   5.193067
    39  H    9.309631   9.818445   7.539151   9.182660   5.967936
    40  H    9.819189   9.951257   8.440419   9.964088   6.618458
    41  C    7.047348   7.081856   5.315440   6.725799   3.218249
    42  H    6.957866   6.637965   5.602613   6.780104   3.537348
    43  H    5.798334   6.009879   3.886848   5.376681   2.090437
    44  C    7.978188   7.873655   5.973934   7.194106   3.415513
    45  O    7.947489   7.596212   5.928790   6.867870   3.156448
    46  N    9.116587   9.131662   7.019108   8.297136   4.550170
    47  H    9.856418   9.789855   7.676654   8.833578   5.096264
    48  H    9.361271   9.540490   7.318775   8.735031   5.090718
    49  Zn   7.545194   6.788277   5.784738   6.249013   3.201340
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557340   0.000000
    23  H    5.830356   4.397928   0.000000
    24  H    6.628250   5.288322   1.785303   0.000000
    25  H    7.528972   6.133348   1.769027   1.768711   0.000000
    26  H    8.295194   6.328309   3.093503   2.535024   2.491018
    27  H    7.680067   5.615871   2.531144   3.091095   2.486778
    28  H    4.791186   3.020401   2.778305   2.722238   4.055078
    29  H    8.387131   5.940980   4.724076   4.758568   4.993532
    30  H    7.681547   5.251379   5.972002   5.997696   6.774532
    31  O    6.253964   4.427250   7.393953   7.611721   8.716358
    32  H    7.017083   5.339175   8.245061   8.334424   9.504532
    33  H    6.262474   4.404221   7.593661   8.020179   8.981175
    34  C    8.428052   8.368140   9.269927   8.156140   9.920444
    35  H    7.619953   7.526888   7.748289   6.543666   8.281607
    36  H    7.732880   8.112690   9.785041   8.952688  10.700343
    37  H   10.004885   9.900598  10.539899   9.279074  11.020458
    38  C    8.858428   8.373630   9.407384   8.303380  10.051158
    39  H    9.975240   9.584147  11.050749  10.024455  11.764938
    40  H    9.986334   9.219397   9.513915   8.180386   9.858988
    41  C    6.861995   6.289101   7.836381   7.024993   8.752470
    42  H    6.253570   5.423353   6.290088   5.392384   7.127918
    43  H    5.975044   5.881045   8.092112   7.529658   9.223337
    44  C    7.177588   6.193777   8.061221   7.399929   9.031011
    45  O    6.485541   5.184558   7.325563   6.900453   8.417578
    46  N    8.458972   7.431461   9.246204   8.511148  10.122153
    47  H    8.887518   7.656072   9.558151   8.908627  10.437491
    48  H    9.118140   8.272854   9.962668   9.110137  10.769705
    49  Zn   5.140624   3.367170   5.864673   5.858820   7.171182
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.762060   0.000000
    28  H    3.811356   3.851144   0.000000
    29  H    2.904116   2.853384   4.221947   0.000000
    30  H    4.959295   4.933113   4.247007   2.559218   0.000000
    31  O    7.555585   7.342217   5.016004   5.701357   3.347988
    32  H    8.216259   8.130110   5.774765   6.288844   3.801151
    33  H    7.899574   7.475240   5.437584   5.907962   3.655631
    34  C    9.461674  10.424979   7.034338   9.876208   8.803221
    35  H    8.094781   9.083269   5.843057   8.963137   8.327374
    36  H   10.442979  11.155636   7.466125  10.673830   9.352928
    37  H   10.447246  11.567638   8.385969  10.913498   9.891198
    38  C    9.184728  10.182100   6.962247   9.189671   7.893785
    39  H   10.794019  11.742559   8.494750  10.508841   8.929335
    40  H    8.779801  10.019626   7.292673   8.957092   7.980345
    41  C    8.005571   8.718190   5.220560   7.825151   6.396596
    42  H    6.465703   7.222494   3.785961   6.620694   5.622371
    43  H    8.776421   9.257908   5.510221   8.581211   7.052471
    44  C    7.951077   8.564008   5.315680   7.221751   5.426697
    45  O    7.296190   7.696559   4.559057   6.278609   4.324118
    46  N    8.833050   9.536667   6.524137   7.908517   5.986887
    47  H    8.973070   9.612856   6.850720   7.730584   5.639524
    48  H    9.529133  10.338960   7.276029   8.779974   6.960041
    49  Zn   6.253200   6.260789   3.221976   5.137499   3.346241
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976993   0.000000
    33  H    0.976873   1.615933   0.000000
    34  C    7.993460   7.916860   8.893643   0.000000
    35  H    7.994115   8.135691   8.846861   1.900909   0.000000
    36  H    7.882963   7.800466   8.694688   1.886066   3.109888
    37  H    9.253001   9.079911  10.185363   1.581167   2.983651
    38  C    7.158933   6.936175   8.109553   1.676520   3.003473
    39  H    7.794260   7.372105   8.723006   2.872335   4.610325
    40  H    7.953593   7.744020   8.925757   2.798306   3.480866
    41  C    5.342429   5.290207   6.251585   2.653084   3.075963
    42  H    5.269727   5.473673   6.132647   3.395753   2.804155
    43  H    5.374792   5.382712   6.168733   3.148156   3.609274
    44  C    4.195536   3.974043   5.148911   4.019408   4.530859
    45  O    2.926620   2.849355   3.882665   5.143572   5.325452
    46  N    4.803760   4.326915   5.751037   4.397346   5.286845
    47  H    4.466538   3.844980   5.379481   5.413112   6.250126
    48  H    5.823451   5.327461   6.763179   3.931692   5.125058
    49  Zn   2.063454   2.673224   2.780027   6.488190   6.171557
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.982755   0.000000
    38  C    2.900172   2.196124   0.000000
    39  H    3.370904   2.762055   1.788411   0.000000
    40  H    4.483912   2.595432   1.776616   2.878171   0.000000
    41  C    3.020861   3.971345   2.128657   3.364837   3.404895
    42  H    4.091159   4.730752   3.191790   4.769631   3.834069
    43  H    2.546406   4.612711   3.174906   4.010704   4.728715
    44  C    4.299883   5.111793   2.974939   3.738766   3.981080
    45  O    5.305018   6.341795   4.241599   5.051838   5.099373
    46  N    4.775055   5.137032   2.976526   3.174061   3.811050
    47  H    5.767039   6.088151   3.944912   3.977087   4.569271
    48  H    4.385186   4.422928   2.402744   2.205227   3.289984
    49  Zn   6.539350   7.849088   5.907955   6.929667   6.669375
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.641292   0.000000
    43  H    1.512665   2.548334   0.000000
    44  C    1.536859   2.437772   2.394257   0.000000
    45  O    2.505278   2.750089   2.997832   1.322591   0.000000
    46  N    2.484421   3.582737   3.374312   1.346101   2.297914
    47  H    3.422607   4.335699   4.230248   2.053588   2.503104
    48  H    2.675164   3.980162   3.574905   2.086973   3.250341
    49  Zn   3.925686   3.439581   4.050849   3.222838   1.992047
                   46         47         48         49
    46  N    0.000000
    47  H    1.024226   0.000000
    48  H    1.039281   1.777895   0.000000
    49  Zn   4.285762   4.363468   5.236103   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.071317   -4.524824    1.249001
      2          6           0        3.145487   -3.830076   -0.146245
      3          6           0        1.920741   -3.019057   -0.461943
      4          6           0        1.739569   -1.666178   -0.705053
      5          7           0        0.632419   -3.573391   -0.546037
      6          6           0       -0.272007   -2.589213   -0.817330
      7          7           0        0.368561   -1.404259   -0.915773
      8          6           0       -4.312220   -1.257156    3.039114
      9          6           0       -4.904875   -0.178822    2.106220
     10          6           0       -3.956462    0.263249    1.018971
     11          6           0       -2.644117   -0.078967    0.717663
     12          7           0       -4.310587    1.199023    0.034341
     13          6           0       -3.257225    1.396983   -0.811520
     14          7           0       -2.215464    0.633847   -0.425616
     15          1           0        2.930758   -3.790347    2.058068
     16          1           0        4.000974   -5.070162    1.443809
     17          1           0        2.250031   -5.259684    1.303920
     18          1           0        4.016550   -3.158188   -0.178140
     19          1           0        3.310193   -4.585218   -0.934046
     20          1           0        2.489820   -0.890206   -0.749118
     21          1           0        0.408392   -4.556816   -0.416784
     22          1           0       -1.333606   -2.755023   -0.925680
     23          1           0       -4.048645   -2.166136    2.483652
     24          1           0       -3.420033   -0.888881    3.561043
     25          1           0       -5.048770   -1.535873    3.799696
     26          1           0       -5.203343    0.695388    2.702997
     27          1           0       -5.823297   -0.568779    1.643565
     28          1           0       -1.997818   -0.760842    1.243396
     29          1           0       -5.214691    1.654586   -0.038116
     30          1           0       -3.274021    2.070064   -1.653905
     31          8           0       -0.564732    0.929646   -3.256472
     32          1           0       -0.041634    1.673206   -3.614244
     33          1           0       -0.983792    0.409220   -3.969092
     34          6           0        4.139903    2.136054    3.092260
     35          1           0        2.771374    1.182340    4.003860
     36          1           0        5.219089    0.949740    2.099656
     37          1           0        4.840475    3.327214    3.860650
     38          6           0        3.570788    3.335772    2.068784
     39          1           0        4.902610    4.193434    1.238675
     40          1           0        2.688303    4.527977    3.046655
     41          6           0        2.539539    1.809787    1.001509
     42          1           0        1.159456    1.275403    1.711188
     43          1           0        3.286069    0.602443    0.478853
     44          6           0        1.959425    2.449641   -0.269707
     45          8           0        0.990839    1.879082   -0.966521
     46          7           0        2.411004    3.658276   -0.653458
     47          1           0        1.971360    4.131141   -1.448537
     48          1           0        3.212019    4.116233   -0.175174
     49         30           0       -0.370580    0.454344   -1.257914
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1958978      0.1509860      0.1197102
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1886.6291054630 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12278 LenP2D=   46862.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.998376    0.029177   -0.009132    0.048076 Ang=   6.53 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.34426498     A.U. after   15 cycles
            NFock= 15  Conv=0.85D-08     -V/T= 1.9616
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12278 LenP2D=   46862.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002506179   -0.000124251    0.002051597
      3        6           0.000585293    0.000061346   -0.001573604
      4        6           0.000650822    0.003092953    0.000653853
      5        7          -0.000118098    0.000442777    0.000790639
      6        6           0.000109257   -0.001409802    0.000416303
      7        7          -0.002575008    0.000189573   -0.001058165
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000834936    0.000188852   -0.000818216
     10        6          -0.003231087   -0.000085805    0.000517383
     11        6           0.002679393   -0.000310938    0.000001864
     12        7          -0.001193373   -0.000152388   -0.001435211
     13        6           0.001391678   -0.001031492   -0.000292177
     14        7           0.001555608    0.001894709    0.002408356
     15        1          -0.001349984    0.002316867   -0.002526171
     16        1           0.000056738   -0.000351612   -0.000389233
     17        1          -0.001425711   -0.003044891   -0.000859725
     18        1           0.001566359    0.002787268    0.000639419
     19        1           0.001402104   -0.001618668    0.002334479
     20        1           0.001354936    0.002507279   -0.000148927
     21        1          -0.000169867   -0.002036345   -0.000625394
     22        1          -0.000882249   -0.000651821   -0.000228824
     23        1           0.000025790   -0.000129870    0.000175026
     24        1           0.000023296    0.000292478    0.000007061
     25        1          -0.000107860   -0.000201473   -0.000299495
     26        1          -0.000119519    0.000013604   -0.000122497
     27        1           0.000167150   -0.000289837   -0.000150574
     28        1          -0.000378727    0.000254629    0.000354562
     29        1          -0.000169646   -0.000085100   -0.000166415
     30        1           0.000289220   -0.000028574    0.000094251
     31        8          -0.000947099    0.000567312   -0.000458356
     32        1          -0.000045417   -0.000229224   -0.000101050
     33        1           0.000293689   -0.000360441    0.000277375
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.045037244   -0.049614147   -0.038287315
     36        1           0.058279027   -0.039081497    0.032282397
     37        1          -0.003142516    0.084191057   -0.007378774
     38        6          -0.012589870    0.037593663    0.030642871
     39        1           0.047443497    0.049945818    0.035998856
     40        1          -0.054326236    0.047733633   -0.036795000
     41        6           0.017260340    0.034434170   -0.010799160
     42        1          -0.069433616   -0.045268199   -0.031190759
     43        1           0.062815255   -0.062739004    0.025215925
     44        6           0.014396269    0.015900812   -0.003128124
     45        8          -0.011640964   -0.015683216    0.007734737
     46        7          -0.006364786   -0.006313480   -0.000655921
     47        1          -0.005384947    0.000888754    0.005344424
     48        1           0.013061694    0.015160724   -0.005600037
     49       30           0.000258201   -0.002754291    0.002641718
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.084191057 RMS     0.019131414

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.091521654 RMS     0.016345071
 Search for a local minimum.
 Step number  84 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   84   64
 DE=  7.47D-01 DEPred=-1.98D+00 R=-3.77D-01
 Trust test=-3.77D-01 RLast= 4.16D+00 DXMaxT set to 1.58D-01
 ITU= -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1
 ITU=  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1
 ITU=  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1
 ITU= -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01987721 RMS(Int)=  0.00009383
 Iteration  2 RMS(Cart)=  0.00039040 RMS(Int)=  0.00003155
 New curvilinear step failed, DQL= 4.14D-07 SP=-1.59D-01.
 ITry= 1 IFail=1 DXMaxC= 1.20D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01788949 RMS(Int)=  0.00007593
 Iteration  2 RMS(Cart)=  0.00031591 RMS(Int)=  0.00002560
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00002560
 ITry= 2 IFail=0 DXMaxC= 1.08D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00225   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00154   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00070   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00055   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00069   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00056   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.00339   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.06464   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00423   0.00000   0.00000   0.00000   4.72044
    R1        2.94875  -0.00505   0.00000  -0.00273  -0.00246   2.94629
    R2        2.08196  -0.00366   0.00000  -0.00200  -0.00180   2.08016
    R3        2.06975  -0.00024   0.00000  -0.00013  -0.00011   2.06964
    R4        2.08517  -0.00343   0.00000  -0.00187  -0.00168   2.08349
    R5        2.83926  -0.00014   0.00000  -0.00006  -0.00005   2.83921
    R6        2.07973  -0.00323   0.00000  -0.00176  -0.00159   2.07814
    R7        2.08556  -0.00306   0.00000  -0.00167  -0.00151   2.08405
    R8        2.61999  -0.00344   0.00000  -0.00169  -0.00153   2.61846
    R9        2.65514  -0.00128   0.00000  -0.00078  -0.00070   2.65443
   R10        2.66757  -0.00289   0.00000  -0.00149  -0.00134   2.66624
   R11        2.04139  -0.00281   0.00000  -0.00153  -0.00138   2.04001
   R12        2.57738   0.00038   0.00000   0.00009   0.00008   2.57746
   R13        1.92160  -0.00211   0.00000  -0.00116  -0.00104   1.92056
   R14        2.55227  -0.00184   0.00000  -0.00101  -0.00090   2.55137
   R15        2.04075  -0.00105   0.00000  -0.00057  -0.00051   2.04024
   R16        3.83470   0.00065   0.00000   0.00045   0.00040   3.83510
   R17        2.91798  -0.00052   0.00000  -0.00028  -0.00025   2.91773
   R18        2.07376  -0.00017   0.00000  -0.00009  -0.00009   2.07367
   R19        2.07357  -0.00020   0.00000  -0.00011  -0.00009   2.07347
   R20        2.06895  -0.00034   0.00000  -0.00019  -0.00017   2.06878
   R21        2.85156  -0.00239   0.00000  -0.00126  -0.00113   2.85044
   R22        2.07824  -0.00012   0.00000  -0.00007  -0.00006   2.07818
   R23        2.07837  -0.00002   0.00000  -0.00001  -0.00001   2.07836
   R24        2.62539  -0.00389   0.00000  -0.00203  -0.00183   2.62356
   R25        2.65274   0.00058   0.00000   0.00029   0.00027   2.65301
   R26        2.67176  -0.00187   0.00000  -0.00095  -0.00085   2.67091
   R27        2.03446   0.00057   0.00000   0.00031   0.00028   2.03475
   R28        2.58018  -0.00247   0.00000  -0.00140  -0.00126   2.57892
   R29        1.91804  -0.00012   0.00000  -0.00007  -0.00006   1.91798
   R30        2.54697   0.00049   0.00000   0.00026   0.00024   2.54721
   R31        2.03787  -0.00004   0.00000  -0.00002  -0.00002   2.03785
   R32        3.83970  -0.00050   0.00000  -0.00021  -0.00019   3.83951
   R33        1.84625   0.00025   0.00000   0.00014   0.00012   1.84637
   R34        1.84602  -0.00040   0.00000  -0.00022  -0.00020   1.84583
   R35        3.89936   0.00025   0.00000   0.00014   0.00012   3.89948
   R36        3.59220  -0.07714   0.00000  -0.04214  -0.03792   3.55427
   R37        3.56415  -0.07709   0.00000  -0.04212  -0.03791   3.52624
   R38        2.98797  -0.07968   0.00000  -0.04353  -0.03918   2.94879
   R39        3.16816  -0.04884   0.00000  -0.02675  -0.02407   3.14409
   R40        3.37961  -0.07764   0.00000  -0.04242  -0.03817   3.34143
   R41        3.35732  -0.08078   0.00000  -0.04413  -0.03972   3.31760
   R42        4.02258  -0.05236   0.00000  -0.02839  -0.02555   3.99703
   R43        3.10159  -0.08820   0.00000  -0.04819  -0.04337   3.05822
   R44        2.85852  -0.09152   0.00000  -0.05000  -0.04500   2.81352
   R45        2.90424  -0.00438   0.00000  -0.00239  -0.00215   2.90210
   R46        2.49933  -0.02402   0.00000  -0.01291  -0.01162   2.48772
   R47        2.54376  -0.00851   0.00000  -0.00465  -0.00418   2.53958
   R48        3.76442  -0.00322   0.00000  -0.00152  -0.00136   3.76306
   R49        1.93551  -0.00728   0.00000  -0.00398  -0.00358   1.93193
   R50        1.96396  -0.02048   0.00000  -0.01119  -0.01007   1.95389
    A1        1.94537  -0.00049   0.00000  -0.00027  -0.00024   1.94513
    A2        1.91811  -0.00035   0.00000  -0.00019  -0.00017   1.91794
    A3        1.95670  -0.00048   0.00000  -0.00026  -0.00024   1.95647
    A4        1.88558   0.00039   0.00000   0.00022   0.00019   1.88577
    A5        1.88859   0.00041   0.00000   0.00022   0.00020   1.88879
    A6        1.86640   0.00060   0.00000   0.00033   0.00029   1.86669
    A7        1.97085  -0.00007   0.00000  -0.00002  -0.00002   1.97083
    A8        1.91277  -0.00092   0.00000  -0.00045  -0.00040   1.91237
    A9        1.91848   0.00013   0.00000   0.00001   0.00001   1.91849
   A10        1.88551   0.00043   0.00000   0.00023   0.00020   1.88572
   A11        1.91879   0.00023   0.00000   0.00012   0.00011   1.91889
   A12        1.85347   0.00021   0.00000   0.00012   0.00011   1.85357
   A13        2.30512  -0.00171   0.00000  -0.00070  -0.00063   2.30449
   A14        2.14963   0.00266   0.00000   0.00120   0.00108   2.15071
   A15        1.82830  -0.00095   0.00000  -0.00050  -0.00045   1.82785
   A16        1.91149   0.00230   0.00000   0.00118   0.00106   1.91255
   A17        2.23615  -0.00088   0.00000  -0.00044  -0.00040   2.23575
   A18        2.13550  -0.00141   0.00000  -0.00073  -0.00066   2.13484
   A19        1.91267  -0.00031   0.00000  -0.00016  -0.00014   1.91252
   A20        2.18457  -0.00012   0.00000  -0.00007  -0.00007   2.18451
   A21        2.18591   0.00044   0.00000   0.00023   0.00021   2.18612
   A22        1.91037  -0.00009   0.00000   0.00004   0.00003   1.91040
   A23        2.16643   0.00032   0.00000   0.00013   0.00012   2.16655
   A24        2.20636  -0.00024   0.00000  -0.00017  -0.00016   2.20620
   A25        1.86186  -0.00095   0.00000  -0.00056  -0.00050   1.86136
   A26        2.15182   0.00006   0.00000   0.00056   0.00050   2.15231
   A27        2.26935   0.00089   0.00000   0.00000   0.00000   2.26935
   A28        1.94425   0.00017   0.00000   0.00010   0.00009   1.94433
   A29        1.94449   0.00031   0.00000   0.00017   0.00015   1.94464
   A30        1.91694  -0.00030   0.00000  -0.00016  -0.00015   1.91680
   A31        1.90019  -0.00021   0.00000  -0.00012  -0.00011   1.90009
   A32        1.87795   0.00004   0.00000   0.00002   0.00002   1.87798
   A33        1.87759  -0.00002   0.00000  -0.00001  -0.00001   1.87758
   A34        1.98085  -0.00143   0.00000  -0.00064  -0.00057   1.98028
   A35        1.90863   0.00037   0.00000   0.00020   0.00018   1.90881
   A36        1.90397   0.00073   0.00000   0.00033   0.00029   1.90426
   A37        1.90570   0.00032   0.00000   0.00013   0.00012   1.90582
   A38        1.90247   0.00034   0.00000   0.00015   0.00013   1.90260
   A39        1.85822  -0.00026   0.00000  -0.00013  -0.00011   1.85811
   A40        2.31556  -0.00134   0.00000  -0.00058  -0.00051   2.31505
   A41        2.14376   0.00015   0.00000  -0.00007  -0.00006   2.14369
   A42        1.82386   0.00119   0.00000   0.00064   0.00058   1.82444
   A43        1.91514  -0.00087   0.00000  -0.00051  -0.00046   1.91468
   A44        2.23594   0.00040   0.00000   0.00024   0.00021   2.23615
   A45        2.13199   0.00047   0.00000   0.00027   0.00025   2.13224
   A46        1.91406  -0.00034   0.00000  -0.00016  -0.00015   1.91392
   A47        2.18216   0.00038   0.00000   0.00020   0.00018   2.18233
   A48        2.18695  -0.00004   0.00000  -0.00003  -0.00003   2.18692
   A49        1.91435  -0.00128   0.00000  -0.00066  -0.00059   1.91376
   A50        2.16809   0.00034   0.00000   0.00017   0.00015   2.16824
   A51        2.20074   0.00094   0.00000   0.00050   0.00045   2.20118
   A52        1.85736   0.00130   0.00000   0.00069   0.00062   1.85798
   A53        2.16757  -0.00001   0.00000   0.00021   0.00019   2.16776
   A54        2.25821  -0.00129   0.00000  -0.00090  -0.00081   2.25740
   A55        1.94766   0.00002   0.00000   0.00001   0.00001   1.94767
   A56        2.07101  -0.00001   0.00000   0.00000   0.00000   2.07100
   A57        2.24490   0.00002   0.00000   0.00001   0.00001   2.24491
   A58        1.92703  -0.00605   0.00000  -0.00331  -0.00301   1.92403
   A59        2.05319  -0.02376   0.00000  -0.01298  -0.01181   2.04138
   A60        1.99040  -0.00419   0.00000  -0.00229  -0.00210   1.98830
   A61        2.06698  -0.02160   0.00000  -0.01180  -0.01087   2.05612
   A62        1.89975   0.00777   0.00000   0.00425   0.00378   1.90353
   A63        1.47865   0.06796   0.00000   0.03713   0.03328   1.51193
   A64        1.95384  -0.02359   0.00000  -0.01307  -0.01175   1.94208
   A65        1.88895  -0.01914   0.00000  -0.01059  -0.00948   1.87947
   A66        1.52832   0.06518   0.00000   0.03604   0.03254   1.56086
   A67        1.87924   0.01604   0.00000   0.00885   0.00784   1.88707
   A68        2.06218  -0.01680   0.00000  -0.00928  -0.00833   2.05385
   A69        2.11342  -0.01895   0.00000  -0.01044  -0.00941   2.10401
   A70        2.00862  -0.00766   0.00000  -0.00408  -0.00370   2.00492
   A71        2.10172  -0.01697   0.00000  -0.00915  -0.00826   2.09346
   A72        1.87457   0.02757   0.00000   0.01444   0.01302   1.88759
   A73        1.88022   0.00676   0.00000   0.00361   0.00322   1.88344
   A74        1.74753  -0.00357   0.00000  -0.00170  -0.00152   1.74601
   A75        1.80575  -0.00200   0.00000  -0.00086  -0.00074   1.80501
   A76        2.13249  -0.00147   0.00000   0.00026   0.00024   2.13273
   A77        2.07487   0.00369   0.00000   0.00148   0.00132   2.07620
   A78        2.07467  -0.00212   0.00000  -0.00168  -0.00152   2.07315
   A79        2.08499   0.00271   0.00000   0.00148   0.00133   2.08632
   A80        2.12118  -0.00327   0.00000  -0.00179  -0.00161   2.11957
   A81        2.07675   0.00058   0.00000   0.00032   0.00028   2.07704
   A82        1.92045   0.00130   0.00000   0.00033   0.00029   1.92074
   A83        1.99166  -0.00067   0.00000  -0.00043  -0.00038   1.99128
   A84        1.96219  -0.00006   0.00000   0.00043   0.00038   1.96257
   A85        1.86602   0.00001   0.00000   0.00015   0.00014   1.86616
   A86        2.09143  -0.00159   0.00000  -0.00069  -0.00060   2.09083
   A87        1.61205   0.00079   0.00000   0.00008   0.00007   1.61211
   A88        2.87072  -0.00574   0.00000  -0.00216  -0.00192   2.86880
   A89        3.65992   0.00303   0.00000   0.00041   0.00037   3.66030
    D1       -1.01530   0.00020   0.00000   0.00008   0.00007  -1.01522
    D2        1.08750   0.00006   0.00000   0.00005   0.00004   1.08754
    D3        3.11825  -0.00014   0.00000  -0.00006  -0.00006   3.11820
    D4       -3.10521   0.00025   0.00000   0.00011   0.00010  -3.10511
    D5       -1.00241   0.00010   0.00000   0.00007   0.00006  -1.00235
    D6        1.02835  -0.00009   0.00000  -0.00004  -0.00004   1.02831
    D7        1.10484   0.00004   0.00000  -0.00001   0.00000   1.10484
    D8       -3.07554  -0.00011   0.00000  -0.00004  -0.00004  -3.07558
    D9       -1.04479  -0.00031   0.00000  -0.00015  -0.00014  -1.04493
   D10        2.06462  -0.00138   0.00000  -0.00063  -0.00057   2.06405
   D11       -1.05723  -0.00094   0.00000  -0.00041  -0.00037  -1.05760
   D12       -0.05368  -0.00047   0.00000  -0.00021  -0.00019  -0.05388
   D13        3.10765  -0.00004   0.00000   0.00000   0.00000   3.10766
   D14       -2.06910  -0.00109   0.00000  -0.00054  -0.00049  -2.06960
   D15        1.09223  -0.00065   0.00000  -0.00033  -0.00030   1.09194
   D16       -3.11239   0.00080   0.00000   0.00037   0.00034  -3.11205
   D17        0.03988   0.00015   0.00000   0.00010   0.00009   0.03996
   D18        0.01211   0.00046   0.00000   0.00020   0.00018   0.01229
   D19       -3.11881  -0.00019   0.00000  -0.00008  -0.00007  -3.11888
   D20        3.11903  -0.00032   0.00000  -0.00014  -0.00013   3.11890
   D21       -0.01457  -0.00039   0.00000  -0.00019  -0.00017  -0.01475
   D22       -0.00741   0.00003   0.00000   0.00003   0.00003  -0.00738
   D23       -3.14101  -0.00004   0.00000  -0.00002  -0.00002  -3.14103
   D24       -0.01256  -0.00078   0.00000  -0.00036  -0.00032  -0.01288
   D25        3.11161  -0.00124   0.00000  -0.00056  -0.00051   3.11110
   D26        3.11909  -0.00017   0.00000  -0.00010  -0.00009   3.11900
   D27       -0.03993  -0.00064   0.00000  -0.00030  -0.00028  -0.04020
   D28       -0.00022  -0.00052   0.00000  -0.00026  -0.00023  -0.00045
   D29       -3.13511   0.00012   0.00000   0.00003   0.00003  -3.13508
   D30        3.13337  -0.00045   0.00000  -0.00021  -0.00019   3.13318
   D31       -0.00151   0.00018   0.00000   0.00008   0.00007  -0.00144
   D32        0.00769   0.00077   0.00000   0.00036   0.00033   0.00802
   D33       -3.11488   0.00129   0.00000   0.00058   0.00053  -3.11435
   D34       -3.14080   0.00012   0.00000   0.00007   0.00007  -3.14073
   D35        0.01982   0.00064   0.00000   0.00029   0.00026   0.02008
   D36       -2.54364  -0.00001   0.00000  -0.00017  -0.00015  -2.54380
   D37        1.64224  -0.00051   0.00000  -0.00032  -0.00028   1.64195
   D38       -0.16433  -0.00108   0.00000  -0.00042  -0.00037  -0.16471
   D39        0.57615  -0.00061   0.00000  -0.00043  -0.00039   0.57576
   D40       -1.52116  -0.00111   0.00000  -0.00058  -0.00052  -1.52168
   D41        2.95546  -0.00169   0.00000  -0.00068  -0.00061   2.95484
   D42       -1.05865  -0.00015   0.00000  -0.00007  -0.00005  -1.05871
   D43        3.09209   0.00015   0.00000   0.00006   0.00006   3.09215
   D44        1.06622  -0.00015   0.00000  -0.00008  -0.00006   1.06616
   D45        1.06700  -0.00008   0.00000  -0.00003  -0.00003   1.06697
   D46       -1.06544   0.00022   0.00000   0.00010   0.00009  -1.06535
   D47       -3.09131  -0.00008   0.00000  -0.00004  -0.00004  -3.09135
   D48       -3.13757  -0.00011   0.00000  -0.00004  -0.00004  -3.13761
   D49        1.01318   0.00019   0.00000   0.00009   0.00007   1.01325
   D50       -1.01269  -0.00011   0.00000  -0.00005  -0.00005  -1.01274
   D51       -0.03987   0.00016   0.00000   0.00005   0.00004  -0.03983
   D52        3.10065   0.00019   0.00000   0.00002   0.00002   3.10067
   D53        2.09419  -0.00011   0.00000  -0.00005  -0.00004   2.09415
   D54       -1.04847  -0.00008   0.00000  -0.00007  -0.00006  -1.04854
   D55       -2.16559  -0.00005   0.00000  -0.00004  -0.00004  -2.16563
   D56        0.97494  -0.00003   0.00000  -0.00007  -0.00006   0.97487
   D57        3.13946   0.00018   0.00000  -0.00002  -0.00002   3.13944
   D58       -0.01847   0.00003   0.00000   0.00001   0.00001  -0.01847
   D59       -0.00120   0.00016   0.00000   0.00001   0.00000  -0.00120
   D60        3.12405   0.00001   0.00000   0.00003   0.00003   3.12408
   D61       -3.13773  -0.00026   0.00000  -0.00005  -0.00004  -3.13777
   D62       -0.00077  -0.00002   0.00000   0.00002   0.00002  -0.00075
   D63        0.00305  -0.00025   0.00000  -0.00007  -0.00006   0.00299
   D64        3.14001   0.00000   0.00000   0.00000   0.00000   3.14001
   D65       -0.00105  -0.00002   0.00000   0.00006   0.00005  -0.00100
   D66       -3.13234  -0.00031   0.00000  -0.00002  -0.00001  -3.13235
   D67       -3.12746   0.00012   0.00000   0.00003   0.00003  -3.12743
   D68        0.02444  -0.00017   0.00000  -0.00004  -0.00004   0.02441
   D69       -0.00388   0.00025   0.00000   0.00011   0.00010  -0.00378
   D70       -3.14141   0.00023   0.00000   0.00006   0.00005  -3.14136
   D71       -3.14082   0.00000   0.00000   0.00004   0.00003  -3.14079
   D72        0.00483  -0.00002   0.00000  -0.00001  -0.00001   0.00482
   D73        0.00299  -0.00014   0.00000  -0.00010  -0.00009   0.00290
   D74        3.13355   0.00018   0.00000  -0.00001  -0.00001   3.13354
   D75        3.14042  -0.00011   0.00000  -0.00005  -0.00004   3.14038
   D76       -0.01220   0.00021   0.00000   0.00004   0.00003  -0.01216
   D77        0.50473   0.00014   0.00000   0.00017   0.00014   0.50487
   D78        2.67647   0.00012   0.00000  -0.00006  -0.00006   2.67641
   D79       -1.80993   0.00040   0.00000  -0.00017  -0.00016  -1.81009
   D80       -2.62407  -0.00024   0.00000   0.00006   0.00005  -2.62402
   D81       -0.45233  -0.00026   0.00000  -0.00017  -0.00015  -0.45248
   D82        1.34445   0.00002   0.00000  -0.00028  -0.00025   1.34420
   D83       -2.04799   0.00033   0.00000  -0.00006  -0.00006  -2.04805
   D84        2.10765  -0.00090   0.00000  -0.00032  -0.00028   2.10737
   D85       -0.02519   0.00050   0.00000   0.00035   0.00031  -0.02488
   D86        0.86283   0.00053   0.00000   0.00004   0.00004   0.86287
   D87       -1.26471  -0.00070   0.00000  -0.00021  -0.00018  -1.26489
   D88        2.88564   0.00070   0.00000   0.00046   0.00040   2.88604
   D89       -3.13939  -0.00107   0.00000  -0.00063  -0.00050  -3.13988
   D90        1.07544   0.00538   0.00000   0.00298   0.00269   1.07813
   D91       -1.05415   0.00495   0.00000   0.00270   0.00245  -1.05171
   D92       -0.97927  -0.00600   0.00000  -0.00332  -0.00302  -0.98229
   D93       -3.04763   0.00046   0.00000   0.00029   0.00017  -3.04746
   D94        1.10596   0.00002   0.00000   0.00001  -0.00008   1.10588
   D95        1.08495  -0.00531   0.00000  -0.00294  -0.00257   1.08239
   D96       -0.98341   0.00115   0.00000   0.00067   0.00063  -0.98278
   D97       -3.11300   0.00071   0.00000   0.00039   0.00038  -3.11262
   D98        1.35527  -0.00606   0.00000  -0.00321  -0.00289   1.35238
   D99       -0.94270   0.01162   0.00000   0.00631   0.00565  -0.93704
   D100      -2.99935   0.00271   0.00000   0.00156   0.00140  -2.99795
   D101      -2.94393   0.00053   0.00000   0.00041   0.00036  -2.94357
   D102       1.04129   0.01821   0.00000   0.00993   0.00889   1.05019
   D103      -1.01536   0.00930   0.00000   0.00517   0.00464  -1.01072
   D104      -0.56243  -0.02099   0.00000  -0.01146  -0.01027  -0.57270
   D105      -2.86039  -0.00330   0.00000  -0.00194  -0.00173  -2.86212
   D106       1.36614  -0.01222   0.00000  -0.00669  -0.00598   1.36016
   D107      -2.83068  -0.00369   0.00000  -0.00201  -0.00181  -2.83249
   D108       0.25867  -0.00127   0.00000  -0.00074  -0.00067   0.25800
   D109      -0.72780  -0.00313   0.00000  -0.00171  -0.00154  -0.72934
   D110       2.36155  -0.00071   0.00000  -0.00045  -0.00040   2.36115
   D111       1.21214   0.00235   0.00000   0.00134   0.00120   1.21333
   D112      -1.98170   0.00477   0.00000   0.00261   0.00234  -1.97936
   D113      -0.67790   0.00056   0.00000   0.00013   0.00013  -0.67778
   D114       1.46757   0.00014   0.00000   0.00032   0.00030   1.46788
   D115      -2.76357   0.00040   0.00000   0.00012   0.00012  -2.76346
   D116       2.56123   0.00048   0.00000   0.00006   0.00005   2.56128
   D117      -1.57648   0.00005   0.00000   0.00025   0.00023  -1.57625
   D118       0.47556   0.00032   0.00000   0.00005   0.00004   0.47560
   D119      -3.04422  -0.00290   0.00000  -0.00158  -0.00142  -3.04564
   D120       0.12223  -0.00359   0.00000  -0.00196  -0.00176   0.12047
   D121       0.04689  -0.00055   0.00000  -0.00030  -0.00027   0.04661
   D122      -3.06985  -0.00124   0.00000  -0.00068  -0.00061  -3.07046
         Item               Value     Threshold  Converged?
 Maximum Force            0.091522     0.000450     NO 
 RMS     Force            0.016128     0.000300     NO 
 Maximum Displacement     0.108324     0.001800     NO 
 RMS     Displacement     0.017663     0.001200     NO 
 Predicted change in Energy=-7.150825D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.078471    2.854764    0.335818
      3          6           0       -2.709722    2.531065   -0.192464
      4          6           0       -2.160037    1.360367   -0.689739
      5          7           0       -1.664152    3.467533   -0.246275
      6          6           0       -0.542726    2.872402   -0.744803
      7          7           0       -0.806229    1.577662   -1.022392
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.893108    1.609589    1.416339
     10          6           0        4.005923    1.068844    0.322847
     11          6           0        2.627208    1.025286    0.165653
     12          7           0        4.512030    0.458001   -0.835468
     13          6           0        3.479301    0.075046   -1.641223
     14          7           0        2.307028    0.402838   -1.062233
     15          1           0       -3.619231    2.537409    2.477316
     16          1           0       -5.084956    3.494621    2.171503
     17          1           0       -3.498686    4.244652    1.970368
     18          1           0       -4.705349    1.957423    0.230190
     19          1           0       -4.548103    3.633411   -0.288197
     20          1           0       -2.643449    0.405795   -0.832845
     21          1           0       -1.731721    4.437840    0.048411
     22          1           0        0.401663    3.377590   -0.881005
     23          1           0        3.528787    3.142450    2.199648
     24          1           0        3.434348    1.580274    3.058410
     25          1           0        4.810863    2.659779    3.318765
     26          1           0        5.503557    0.791022    1.824626
     27          1           0        5.595750    2.335421    0.981525
     28          1           0        1.869356    1.378819    0.843920
     29          1           0        5.496999    0.326292   -1.041909
     30          1           0        3.602587   -0.417927   -2.592375
     31          8           0        0.516624    0.052041   -3.800564
     32          1           0        0.203583   -0.752415   -4.258275
     33          1           0        0.678895    0.782622   -4.428255
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.787642   -2.383854    3.490186
     36          1           0       -4.362840   -2.639273    1.831614
     37          1           0       -3.104428   -4.979384    3.086144
     38          6           0       -2.091316   -4.302659    1.238641
     39          1           0       -3.179154   -5.379661    0.353633
     40          1           0       -0.797553   -5.273620    1.920944
     41          6           0       -1.681963   -2.407856    0.392499
     42          1           0       -0.470582   -1.596213    1.094514
     43          1           0       -2.793346   -1.448458    0.145394
     44          6           0       -1.083119   -2.627062   -1.004562
     45          8           0       -0.418125   -1.684234   -1.638500
     46          7           0       -1.190957   -3.838655   -1.575914
     47          1           0       -0.723549   -4.019052   -2.467065
     48          1           0       -1.755415   -4.589997   -1.144720
     49         30           0        0.412544    0.122666   -1.740883
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.559111   0.000000
     3  C    2.552000   1.502444   0.000000
     4  C    3.707694   2.639200   1.385630   0.000000
     5  N    3.174347   2.557979   1.404666   2.209686   0.000000
     6  C    4.380931   3.697235   2.262180   2.214718   1.363931
     7  N    4.660058   3.766071   2.284960   1.410911   2.215852
     8  C    8.270355   8.506885   7.361292   7.125861   6.530723
     9  C    9.124051   9.121799   7.825624   7.365088   7.015262
    10  C    8.507035   8.279318   6.892280   6.255348   6.182827
    11  C    7.260734   6.952847   5.556837   4.874597   4.954798
    12  N    9.419570   8.995170   7.540872   6.734387   6.895626
    13  C    8.908167   8.291890   6.814318   5.861697   6.317432
    14  N    7.573317   6.981482   5.518481   4.583697   5.082166
    15  H    1.100774   2.213059   2.820456   3.680341   3.479284
    16  H    1.095205   2.189102   3.486906   4.614856   4.189068
    17  H    1.102534   2.222542   2.869963   4.145751   2.980425
    18  H    2.188344   1.099707   2.119016   2.771527   3.428751
    19  H    2.195174   1.102832   2.145688   3.321268   2.889022
    20  H    4.184705   3.069611   2.220642   1.079525   3.267618
    21  H    3.142153   2.845342   2.156455   3.193612   1.016317
    22  H    5.221718   4.671788   3.297182   3.266202   2.162998
    23  H    7.601779   7.837538   6.709320   6.624733   5.749333
    24  H    7.790736   8.091927   7.015823   6.737516   6.362184
    25  H    9.020679   9.378500   8.300873   8.145552   7.435576
    26  H    9.891178   9.914174   8.634486   8.085596   7.926437
    27  H    9.743457   9.709645   8.390315   7.993503   7.449520
    28  H    6.314296   6.149246   4.834223   4.311433   4.246991
    29  H   10.416290   9.999046   8.540073   7.734567   7.860185
    30  H    9.600201   8.847794   7.368946   6.323779   6.952663
    31  O    7.952373   6.788212   5.438130   4.307373   5.390208
    32  H    8.468679   7.242473   5.983260   4.773363   6.114944
    33  H    8.245523   7.044338   5.699272   4.729675   5.494322
    34  C    6.993337   6.867441   6.653515   5.899763   7.633913
    35  H    6.350727   6.530012   6.210360   5.624025   6.943712
    36  H    5.954628   5.701115   5.793279   5.216003   6.992398
    37  H    8.436689   8.359840   8.204383   7.439194   9.194010
    38  C    7.883473   7.482818   7.009298   5.982745   7.922331
    39  H    8.855691   8.283408   7.943436   6.896029   8.995998
    40  H    9.181821   8.907731   8.308790   7.258224   9.047408
    41  C    6.355519   5.782874   5.078525   3.949595   5.910038
    42  H    6.122511   5.779591   4.868725   3.844370   5.372509
    43  H    5.202019   4.495056   3.994715   2.998004   5.059196
    44  C    7.219231   6.388988   5.469151   4.142277   6.169011
    45  O    7.086049   6.156181   5.011106   3.633731   5.480108
    46  N    8.420113   7.536200   6.692826   5.362300   7.441253
    47  H    9.125342   8.146226   7.212678   5.844701   7.865469
    48  H    8.748128   7.938076   7.247552   5.981435   8.107979
    49  Zn   6.549886   5.652103   4.236335   3.042200   4.211254
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350126   0.000000
     8  C    5.740334   6.127621   0.000000
     9  C    5.984440   6.199264   1.543997   0.000000
    10  C    5.008284   5.022487   2.552182   1.508385   0.000000
    11  C    3.780113   3.674924   3.089342   2.653286   1.388330
    12  N    5.602509   5.438057   3.880094   2.557735   1.403911
    13  C    4.980508   4.583293   4.792590   3.701670   2.263302
    14  N    3.784258   3.327788   4.466616   3.779865   2.290907
    15  H    4.467567   4.591519   7.735770   8.628235   8.058622
    16  H    5.433586   5.673024   9.284179  10.182602   9.588848
    17  H    4.241806   4.828951   7.880777   8.813212   8.313797
    18  H    4.372097   4.112945   9.126704   9.677723   8.756964
    19  H    4.102520   4.332062   9.216307   9.804986   8.951074
    20  H    3.241132   2.187367   7.791480   7.956610   6.781549
    21  H    2.119787   3.191202   6.715592   7.332026   6.659280
    22  H    1.079647   2.172265   5.178605   5.345718   4.446376
    23  H    5.031892   5.623386   1.097340   2.196499   2.837231
    24  H    5.652534   5.885189   1.097235   2.196642   2.841049
    25  H    6.724486   7.181111   1.094749   2.174601   3.486334
    26  H    6.891419   6.966902   2.172431   1.099726   2.139026
    27  H    6.399176   6.750943   2.169141   1.099819   2.136732
    28  H    3.251611   3.268244   2.968107   3.086097   2.220928
    29  H    6.561190   6.426274   4.331080   2.838048   2.153427
    30  H    5.605658   5.087719   5.844184   4.673976   3.297224
    31  O    4.291193   3.434487   7.643134   6.985388   5.496509
    32  H    5.103015   4.113383   8.428778   7.731232   6.225869
    33  H    4.407647   3.799682   7.932717   7.252775   5.807238
    34  C    7.565734   6.557224   9.107967   9.391461   8.571433
    35  H    6.863904   6.084419   7.581659   8.054865   7.451078
    36  H    7.183993   6.211069   9.829827  10.193029   9.276998
    37  H    9.104340   8.071966  10.254256  10.495875   9.735192
    38  C    7.603530   6.429766   9.146473   9.152509   8.177288
    39  H    8.732346   7.478541  10.808295  10.730348   9.654507
    40  H    8.574894   7.456767   9.037586   8.945212   8.115057
    41  C    5.520185   4.318934   7.766756   7.773009   6.666659
    42  H    4.832888   3.829809   6.183493   6.256989   5.266602
    43  H    4.952532   3.803914   8.214756   8.369500   7.252473
    44  C    5.532053   4.213870   7.991539   7.715262   6.428070
    45  O    4.645121   3.342182   7.344760   6.956328   5.567632
    46  N    6.793323   5.458104   9.098102   8.697861   7.395701
    47  H    7.105703   5.780755   9.404804   8.849252   7.485867
    48  H    7.570861   6.241469   9.770696   9.444403   8.207877
    49  Zn   3.076648   2.029447   6.074057   5.679299   4.250483
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208304   0.000000
    13  C    2.212198   1.364707   0.000000
    14  N    1.413387   2.217318   1.347924   0.000000
    15  H    6.829956   9.023074   8.568240   7.225326   0.000000
    16  H    8.342573  10.505478   9.978821   8.640463   1.777112
    17  H    7.151775   9.294246   8.895026   7.593584   1.784995
    18  H    7.391850   9.399147   8.604302   7.297981   2.562345
    19  H    7.648097   9.616067   8.884359   7.617647   3.116422
    20  H    5.400055   7.155670   6.184734   4.955789   4.056241
    21  H    5.537106   7.456862   7.003112   5.816036   3.615787
    22  H    3.403216   5.041943   4.577836   3.537289   5.305828
    23  H    3.071215   4.169528   4.915659   4.431483   7.178950
    24  H    3.054100   4.193230   4.935006   4.431355   7.141901
    25  H    4.169176   4.711133   5.749381   5.527759   8.472868
    26  H    3.328732   2.858344   4.077051   4.324632   9.311344
    27  H    3.345794   2.828536   4.058012   4.327530   9.337776
    28  H    1.076741   3.263736   3.235380   2.185753   5.842508
    29  H    3.191002   1.014953   2.119766   3.190954  10.018963
    30  H    3.262046   2.163575   1.078384   2.166440   9.305397
    31  O    4.597026   4.991980   3.666161   3.290450   7.917962
    32  H    5.348394   5.634130   4.273637   3.996720   8.414572
    33  H    4.995879   5.263689   4.013787   3.758345   8.321062
    34  C    7.529712   9.044452   8.408422   7.429564   6.134321
    35  H    6.493510   8.153115   7.753595   6.727295   5.347846
    36  H    8.066300   9.770861   8.995960   7.881366   5.269527
    37  H    8.799828  10.146655   9.552002   8.686840   7.558959
    38  C    7.197414   8.400594   7.647855   6.839675   7.117258
    39  H    8.647111   9.728647   8.835627   8.095688   8.208757
    40  H    7.381480   8.284983   7.719374   7.124601   8.323676
    41  C    5.514244   6.934449   6.077785   5.091984   5.705709
    42  H    4.163093   5.724600   5.087135   4.045106   5.377077
    43  H    5.958375   7.613488   6.697698   5.558730   4.691171
    44  C    5.336252   6.391549   5.340637   4.547166   6.725109
    45  O    4.457636   5.435113   4.276096   3.480576   6.708896
    46  N    6.424124   7.178688   6.093655   5.521777   7.935955
    47  H    6.603342   7.079364   5.925167   5.541756   8.707413
    48  H    7.242642   8.053495   7.029324   6.437285   8.209315
    49  Zn   3.058486   4.211651   3.068745   2.031780   6.315013
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.766141   0.000000
    18  H    2.505150   3.116998   0.000000
    19  H    2.521428   2.564373   1.761360   0.000000
    20  H    4.952566   4.829726   2.790882   3.787064   0.000000
    21  H    4.079383   2.617901   3.876594   2.948290   4.226730
    22  H    6.279689   4.908650   5.416014   4.991698   4.255184
    23  H    8.620985   7.117077   8.548921   8.465610   7.401472
    24  H    8.776666   7.506643   8.625296   8.895766   7.311695
    25  H    9.997020   8.566131  10.029501  10.077121   8.825139
    26  H   10.933727   9.643090  10.398293  10.657348   8.578127
    27  H   10.809129   9.345145  10.335378  10.305082   8.654467
    28  H    7.389286   6.188518   6.628589   6.895553   4.911591
    29  H   11.504003  10.264000  10.409934  10.602319   8.143520
    30  H   10.652510   9.642942   9.090157   9.389159   6.541210
    31  O    8.882266   8.185619   6.866328   7.128422   4.349547
    32  H    9.346015   8.801901   7.182419   7.587853   4.602240
    33  H    9.172444   8.389291   7.216048   7.251799   4.909882
    34  C    7.391304   7.839018   6.231784   7.885501   5.178092
    35  H    6.867872   7.012461   6.163382   7.622585   5.215664
    36  H    6.185598   6.939340   4.879701   6.623782   4.396372
    37  H    8.750303   9.299636   7.670639   9.362190   6.676161
    38  C    8.404146   8.693252   6.858481   8.446788   5.173533
    39  H    9.256868   9.764391   7.495152   9.139006   5.930111
    40  H    9.763537   9.894244   8.391514   9.913734   6.576203
    41  C    7.041623   7.074321   5.312520   6.721236   3.215985
    42  H    6.954778   6.637185   5.595412   6.773996   3.527620
    43  H    5.812970   6.019928   3.906785   5.393752   2.101827
    44  C    7.973524   7.868013   5.971822   7.191162   3.415017
    45  O    7.944556   7.593778   5.927390   6.867123   3.157431
    46  N    9.109517   9.123682   7.014805   8.292190   4.547224
    47  H    9.848526   9.781666   7.671255   8.828072   5.092736
    48  H    9.351161   9.528577   7.311716   8.726808   5.083680
    49  Zn   7.543166   6.786890   5.783104   6.248492   3.200592
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557200   0.000000
    23  H    5.829134   4.395977   0.000000
    24  H    6.626768   5.286446   1.785157   0.000000
    25  H    7.527425   6.131424   1.768930   1.768590   0.000000
    26  H    8.294787   6.327725   3.093473   2.535107   2.490890
    27  H    7.680020   5.615485   2.531296   3.091174   2.486754
    28  H    4.791472   3.020691   2.775266   2.719144   4.051935
    29  H    8.387373   5.941276   4.723589   4.758110   4.993137
    30  H    7.681606   5.251728   5.970361   5.996038   6.773019
    31  O    6.253392   4.426773   7.390961   7.608819   8.713532
    32  H    7.016530   5.338738   8.242070   8.331455   9.501664
    33  H    6.261967   4.403828   7.590769   8.017414   8.978485
    34  C    8.435056   8.378001   9.270875   8.154626   9.918465
    35  H    7.640973   7.556098   7.776242   6.570382   8.307099
    36  H    7.758101   8.140112   9.789869   8.950181  10.698056
    37  H    9.989808   9.892924  10.523763   9.262044  11.002852
    38  C    8.828492   8.348297   9.377565   8.273658  10.022102
    39  H    9.928321   9.541280  11.001392   9.974714  11.716014
    40  H    9.934360   9.172375   9.467055   8.135027   9.815654
    41  C    6.854519   6.279705   7.824551   7.013480   8.740752
    42  H    6.252568   5.422380   6.298508   5.403280   7.138237
    43  H    5.982054   5.878122   8.078723   7.512859   9.207166
    44  C    7.172328   6.186735   8.051330   7.390326   9.021135
    45  O    6.484674   5.183427   7.321637   6.896341   8.413516
    46  N    8.451700   7.422502   9.233996   8.499129  10.109865
    47  H    8.880487   7.648006   9.547129   8.897832  10.426521
    48  H    9.106369   8.258630   9.944764   9.092424  10.751649
    49  Zn   5.140056   3.366607   5.861557   5.855692   7.168137
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761955   0.000000
    28  H    3.809817   3.849680   0.000000
    29  H    2.903969   2.853180   4.221843   0.000000
    30  H    4.958341   4.932178   4.247412   2.558633   0.000000
    31  O    7.553698   7.340281   5.016120   5.699958   3.347201
    32  H    8.214232   8.128081   5.774890   6.287198   3.800043
    33  H    7.897846   7.473444   5.437691   5.906751   3.655099
    34  C    9.463786  10.428949   7.041617   9.884835   8.816459
    35  H    8.124994   9.114791   5.876570   8.997264   8.361638
    36  H   10.445705  11.164396   7.480700  10.689627   9.378383
    37  H   10.439656  11.559796   8.378116  10.916755   9.901339
    38  C    9.163573  10.159783   6.936996   9.176634   7.885959
    39  H   10.753168  11.701097   8.450142  10.477646   8.904481
    40  H    8.746036   9.982702   7.247574   8.930783   7.956697
    41  C    7.994718   8.706936   5.211004   7.814767   6.387156
    42  H    6.474743   7.229862   3.793274   6.623620   5.618916
    43  H    8.756352   9.240876   5.497475   8.560914   7.033159
    44  C    7.941783   8.554418   5.308586   7.212603   5.418235
    45  O    7.292904   7.693429   4.558210   6.275892   4.321983
    46  N    8.821230   9.524657   6.514841   7.896878   5.976005
    47  H    8.962827   9.602377   6.842718   7.720641   5.630209
    48  H    9.511312  10.320947   7.260883   8.762304   6.943346
    49  Zn   6.251237   6.258866   3.222022   5.136312   3.345691
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977058   0.000000
    33  H    0.976769   1.615906   0.000000
    34  C    8.011400   7.935948   8.911301   0.000000
    35  H    8.024853   8.164877   8.877618   1.880841   0.000000
    36  H    7.922990   7.842142   8.735812   1.866005   3.073718
    37  H    9.265743   9.096740  10.197080   1.560433   2.938358
    38  C    7.152506   6.934470   8.102337   1.663783   2.973799
    39  H    7.772999   7.356902   8.701996   2.833636   4.555122
    40  H    7.926246   7.721808   8.897769   2.761345   3.434173
    41  C    5.335416   5.284456   6.244396   2.678068   3.099582
    42  H    5.258622   5.460663   6.122184   3.404345   2.845043
    43  H    5.364512   5.371998   6.160555   3.156929   3.615805
    44  C    4.189797   3.969453   5.143182   4.042790   4.556123
    45  O    2.926248   2.849215   3.882212   5.162259   5.354295
    46  N    4.796083   4.320264   5.743553   4.418635   5.304512
    47  H    4.459825   3.839131   5.373006   5.432383   6.268573
    48  H    5.810695   5.315913   6.750741   3.950519   5.133270
    49  Zn   2.063518   2.673330   2.780010   6.503633   6.203833
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.938293   0.000000
    38  C    2.877201   2.213056   0.000000
    39  H    3.330956   2.762684   1.768210   0.000000
    40  H    4.433851   2.601142   1.755599   2.853022   0.000000
    41  C    3.051509   3.986462   2.115136   3.327870   3.366144
    42  H    4.096457   4.727534   3.157910   4.711661   3.783281
    43  H    2.593200   4.605672   3.136000   3.955574   4.665580
    44  C    4.335967   5.133515   2.975910   3.716834   3.955300
    45  O    5.339903   6.355824   4.234815   5.024744   5.069250
    46  N    4.807349   5.166954   2.991265   3.170296   3.800251
    47  H    5.798868   6.117920   3.960237   3.979647   4.564432
    48  H    4.411638   4.457765   2.424006   2.212615   3.283769
    49  Zn   6.572316   7.854947   5.893248   6.896586   6.632738
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.618342   0.000000
    43  H    1.488852   2.513542   0.000000
    44  C    1.535723   2.417430   2.374106   0.000000
    45  O    2.499175   2.734934   2.979856   1.316442   0.000000
    46  N    2.482523   3.560712   3.353147   1.343886   2.289698
    47  H    3.419300   4.314972   4.209151   2.050815   2.496233
    48  H    2.670239   3.953189   3.551191   2.079600   3.236606
    49  Zn   3.916864   3.431316   4.037847   3.215616   1.991326
                   46         47         48         49
    46  N    0.000000
    47  H    1.022332   0.000000
    48  H    1.033951   1.771813   0.000000
    49  Zn   4.276739   4.355671   5.221556   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.102290   -4.501749    1.243651
      2          6           0        3.168526   -3.809162   -0.151613
      3          6           0        1.937690   -3.006792   -0.465593
      4          6           0        1.747822   -1.656063   -0.709418
      5          7           0        0.652718   -3.568376   -0.546570
      6          6           0       -0.257727   -2.589441   -0.816913
      7          7           0        0.375751   -1.401393   -0.917349
      8          6           0       -4.297233   -1.276350    3.044384
      9          6           0       -4.898030   -0.201929    2.112402
     10          6           0       -3.954292    0.244395    1.023651
     11          6           0       -2.641560   -0.091160    0.721002
     12          7           0       -4.315297    1.177736    0.039011
     13          6           0       -3.264936    1.380707   -0.808320
     14          7           0       -2.218827    0.622973   -0.423102
     15          1           0        2.958784   -3.767479    2.051090
     16          1           0        4.036059   -5.040440    1.436943
     17          1           0        2.286631   -5.241317    1.301276
     18          1           0        4.034446   -3.132147   -0.186077
     19          1           0        3.336427   -4.563786   -0.938118
     20          1           0        2.493001   -0.876352   -0.755602
     21          1           0        0.434742   -4.552430   -0.416091
     22          1           0       -1.318356   -2.761063   -0.922967
     23          1           0       -4.029670   -2.184062    2.488846
     24          1           0       -3.406061   -0.902902    3.564264
     25          1           0       -5.030556   -1.558809    3.806570
     26          1           0       -5.200172    0.670918    2.709265
     27          1           0       -5.815221   -0.597082    1.651732
     28          1           0       -1.990832   -0.769400    1.246280
     29          1           0       -5.221899    1.628433   -0.032218
     30          1           0       -3.286583    2.053140   -1.651099
     31          8           0       -0.574845    0.926010   -3.257277
     32          1           0       -0.056580    1.672381   -3.616408
     33          1           0       -0.992120    0.402834   -3.968787
     34          6           0        4.137443    2.159909    3.103098
     35          1           0        2.801102    1.203161    4.017641
     36          1           0        5.225156    0.988946    2.139926
     37          1           0        4.828631    3.325267    3.877147
     38          6           0        3.547385    3.325365    2.072700
     39          1           0        4.859718    4.177806    1.249480
     40          1           0        2.660111    4.491951    3.039110
     41          6           0        2.522859    1.822349    0.993307
     42          1           0        1.164284    1.288596    1.692174
     43          1           0        3.266628    0.640739    0.476312
     44          6           0        1.938558    2.459078   -0.276186
     45          8           0        0.978155    1.885625   -0.970302
     46          7           0        2.381015    3.668495   -0.660340
     47          1           0        1.939756    4.137814   -1.454187
     48          1           0        3.174704    4.128847   -0.183697
     49         30           0       -0.374630    0.453079   -1.258688
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1961230      0.1509839      0.1199387
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1887.8170372311 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12279 LenP2D=   46887.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999996   -0.000240   -0.000535   -0.002692 Ang=  -0.32 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.37748751     A.U. after   11 cycles
            NFock= 11  Conv=0.74D-08     -V/T= 1.9616
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12279 LenP2D=   46887.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.002087852   -0.000132668    0.001864642
      3        6           0.000267922    0.000347443   -0.001430842
      4        6           0.000528156    0.002348554    0.000570865
      5        7           0.000050093    0.000293174    0.000681444
      6        6           0.000223268   -0.000982663    0.000544752
      7        7          -0.002304690   -0.000023185   -0.001228603
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000688247    0.000246551   -0.000701913
     10        6          -0.002405177   -0.000078622    0.000563889
     11        6           0.002039313   -0.000285543    0.000015057
     12        7          -0.000842031   -0.000011876   -0.001136433
     13        6           0.000982814   -0.001052408   -0.000377309
     14        7           0.001111224    0.001596503    0.001904860
     15        1          -0.001132849    0.001932147   -0.002104470
     16        1           0.000041227   -0.000325012   -0.000331550
     17        1          -0.001167428   -0.002557980   -0.000735763
     18        1           0.001300767    0.002330208    0.000528524
     19        1           0.001208094   -0.001291023    0.002013609
     20        1           0.001039763    0.002076552   -0.000179516
     21        1          -0.000156482   -0.001558953   -0.000511155
     22        1          -0.000727599   -0.000522054   -0.000239559
     23        1           0.000019977   -0.000099399    0.000157376
     24        1           0.000014233    0.000257409    0.000023895
     25        1          -0.000092572   -0.000168047   -0.000243043
     26        1          -0.000104650    0.000010566   -0.000089906
     27        1           0.000169104   -0.000267365   -0.000127907
     28        1          -0.000295364    0.000213217    0.000273780
     29        1          -0.000128693   -0.000066565   -0.000130122
     30        1           0.000242222   -0.000027110    0.000087929
     31        8          -0.001004595    0.000408042   -0.000385458
     32        1          -0.000010350   -0.000154299   -0.000115527
     33        1           0.000312143   -0.000281410    0.000206770
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.045517754   -0.050339132   -0.039829681
     36        1           0.060188672   -0.039548828    0.031805756
     37        1          -0.001876487    0.085355145   -0.010019335
     38        6          -0.011242256    0.034151946    0.028287861
     39        1           0.048763260    0.050359865    0.036637939
     40        1          -0.055626426    0.047937122   -0.037675487
     41        6           0.015870291    0.033841576   -0.006873931
     42        1          -0.070447003   -0.045651935   -0.031047569
     43        1           0.062797461   -0.062545128    0.025694773
     44        6           0.012401935    0.012841472   -0.000781278
     45        8          -0.009051613   -0.011329977    0.005803525
     46        7          -0.005777905   -0.005918333   -0.001070535
     47        1          -0.004655741    0.000582657    0.004067378
     48        1           0.010870705    0.012042932   -0.004071486
     49       30           0.000409232   -0.002428339    0.002512014
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.085355145 RMS     0.019160493

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.091444345 RMS     0.016146386
 Search for a local minimum.
 Step number  85 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   85   64
 ITU=  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU= -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1
 ITU=  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1
 ITU=  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01677282 RMS(Int)=  0.00007870
 Iteration  2 RMS(Cart)=  0.00034059 RMS(Int)=  0.00002602
 New curvilinear step failed, DQL= 3.14D-07 SP=-1.80D-01.
 ITry= 1 IFail=1 DXMaxC= 1.12D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=T
 Iteration  1 RMS(Cart)=  0.01509553 RMS(Int)=  0.00006368
 Iteration  2 RMS(Cart)=  0.00027567 RMS(Int)=  0.00002111
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002111
 ITry= 2 IFail=0 DXMaxC= 1.00D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=T
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00186   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00136   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00063   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00047   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00059   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00050   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.00490   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.05958   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00167   0.00000   0.00000   0.00000   4.72044
    R1        2.94629  -0.00432   0.00000  -0.00233  -0.00210   2.94419
    R2        2.08016  -0.00305   0.00000  -0.00167  -0.00150   2.07866
    R3        2.06964  -0.00020   0.00000  -0.00011  -0.00010   2.06954
    R4        2.08349  -0.00287   0.00000  -0.00157  -0.00141   2.08208
    R5        2.83921  -0.00011   0.00000  -0.00004  -0.00004   2.83917
    R6        2.07814  -0.00269   0.00000  -0.00147  -0.00133   2.07682
    R7        2.08405  -0.00257   0.00000  -0.00140  -0.00126   2.08279
    R8        2.61846  -0.00260   0.00000  -0.00126  -0.00113   2.61733
    R9        2.65443  -0.00093   0.00000  -0.00058  -0.00052   2.65391
   R10        2.66624  -0.00225   0.00000  -0.00115  -0.00104   2.66520
   R11        2.04001  -0.00228   0.00000  -0.00125  -0.00112   2.03889
   R12        2.57746   0.00032   0.00000   0.00007   0.00006   2.57752
   R13        1.92056  -0.00163   0.00000  -0.00089  -0.00080   1.91976
   R14        2.55137  -0.00127   0.00000  -0.00069  -0.00062   2.55075
   R15        2.04024  -0.00085   0.00000  -0.00047  -0.00042   2.03982
   R16        3.83510   0.00063   0.00000   0.00043   0.00038   3.83548
   R17        2.91773  -0.00042   0.00000  -0.00022  -0.00020   2.91753
   R18        2.07367  -0.00014   0.00000  -0.00008  -0.00007   2.07360
   R19        2.07347  -0.00016   0.00000  -0.00009  -0.00008   2.07340
   R20        2.06878  -0.00028   0.00000  -0.00016  -0.00014   2.06863
   R21        2.85044  -0.00197   0.00000  -0.00103  -0.00092   2.84951
   R22        2.07818  -0.00010   0.00000  -0.00005  -0.00005   2.07813
   R23        2.07836  -0.00002   0.00000  -0.00001  -0.00001   2.07835
   R24        2.62356  -0.00297   0.00000  -0.00153  -0.00138   2.62219
   R25        2.65301   0.00052   0.00000   0.00026   0.00023   2.65324
   R26        2.67091  -0.00148   0.00000  -0.00073  -0.00066   2.67026
   R27        2.03475   0.00045   0.00000   0.00025   0.00022   2.03497
   R28        2.57892  -0.00180   0.00000  -0.00103  -0.00093   2.57800
   R29        1.91798  -0.00009   0.00000  -0.00005  -0.00004   1.91794
   R30        2.54721   0.00045   0.00000   0.00024   0.00022   2.54742
   R31        2.03785  -0.00004   0.00000  -0.00002  -0.00002   2.03783
   R32        3.83951  -0.00051   0.00000  -0.00022  -0.00019   3.83932
   R33        1.84637   0.00018   0.00000   0.00010   0.00009   1.84646
   R34        1.84583  -0.00029   0.00000  -0.00016  -0.00014   1.84568
   R35        3.89948   0.00026   0.00000   0.00014   0.00013   3.89961
   R36        3.55427  -0.07866   0.00000  -0.04301  -0.03870   3.51557
   R37        3.52624  -0.07860   0.00000  -0.04298  -0.03868   3.48756
   R38        2.94879  -0.08159   0.00000  -0.04461  -0.04015   2.90864
   R39        3.14409  -0.04758   0.00000  -0.02607  -0.02346   3.12063
   R40        3.34143  -0.07901   0.00000  -0.04320  -0.03888   3.30255
   R41        3.31760  -0.08215   0.00000  -0.04492  -0.04043   3.27718
   R42        3.99703  -0.05623   0.00000  -0.03055  -0.02749   3.96954
   R43        3.05822  -0.08910   0.00000  -0.04872  -0.04384   3.01438
   R44        2.81352  -0.09144   0.00000  -0.05000  -0.04500   2.76852
   R45        2.90210  -0.00435   0.00000  -0.00237  -0.00213   2.89996
   R46        2.48772  -0.01833   0.00000  -0.00982  -0.00884   2.47888
   R47        2.53958  -0.00563   0.00000  -0.00308  -0.00277   2.53681
   R48        3.76306  -0.00286   0.00000  -0.00134  -0.00120   3.76186
   R49        1.93193  -0.00578   0.00000  -0.00316  -0.00284   1.92909
   R50        1.95389  -0.01638   0.00000  -0.00896  -0.00806   1.94582
    A1        1.94513  -0.00042   0.00000  -0.00023  -0.00021   1.94493
    A2        1.91794  -0.00030   0.00000  -0.00017  -0.00015   1.91779
    A3        1.95647  -0.00040   0.00000  -0.00022  -0.00020   1.95627
    A4        1.88577   0.00033   0.00000   0.00018   0.00016   1.88593
    A5        1.88879   0.00034   0.00000   0.00019   0.00017   1.88896
    A6        1.86669   0.00053   0.00000   0.00029   0.00026   1.86695
    A7        1.97083  -0.00007   0.00000  -0.00002  -0.00003   1.97080
    A8        1.91237  -0.00082   0.00000  -0.00040  -0.00036   1.91201
    A9        1.91849   0.00013   0.00000   0.00001   0.00001   1.91850
   A10        1.88572   0.00037   0.00000   0.00020   0.00018   1.88590
   A11        1.91889   0.00021   0.00000   0.00011   0.00010   1.91899
   A12        1.85357   0.00020   0.00000   0.00011   0.00010   1.85367
   A13        2.30449  -0.00155   0.00000  -0.00063  -0.00057   2.30392
   A14        2.15071   0.00231   0.00000   0.00103   0.00093   2.15164
   A15        1.82785  -0.00077   0.00000  -0.00040  -0.00036   1.82749
   A16        1.91255   0.00186   0.00000   0.00094   0.00085   1.91340
   A17        2.23575  -0.00076   0.00000  -0.00038  -0.00034   2.23541
   A18        2.13484  -0.00110   0.00000  -0.00056  -0.00051   2.13433
   A19        1.91252  -0.00024   0.00000  -0.00012  -0.00011   1.91241
   A20        2.18451  -0.00011   0.00000  -0.00007  -0.00006   2.18445
   A21        2.18612   0.00036   0.00000   0.00019   0.00017   2.18630
   A22        1.91040  -0.00005   0.00000   0.00005   0.00005   1.91045
   A23        2.16655   0.00026   0.00000   0.00010   0.00009   2.16665
   A24        2.20620  -0.00021   0.00000  -0.00016  -0.00014   2.20606
   A25        1.86136  -0.00081   0.00000  -0.00047  -0.00043   1.86093
   A26        2.15231   0.00026   0.00000   0.00061   0.00055   2.15286
   A27        2.26935   0.00054   0.00000  -0.00014  -0.00013   2.26923
   A28        1.94433   0.00016   0.00000   0.00009   0.00008   1.94441
   A29        1.94464   0.00028   0.00000   0.00016   0.00014   1.94478
   A30        1.91680  -0.00025   0.00000  -0.00014  -0.00012   1.91668
   A31        1.90009  -0.00019   0.00000  -0.00011  -0.00010   1.89999
   A32        1.87798   0.00002   0.00000   0.00001   0.00001   1.87799
   A33        1.87758  -0.00003   0.00000  -0.00002  -0.00002   1.87756
   A34        1.98028  -0.00121   0.00000  -0.00053  -0.00047   1.97982
   A35        1.90881   0.00031   0.00000   0.00016   0.00015   1.90895
   A36        1.90426   0.00062   0.00000   0.00027   0.00024   1.90450
   A37        1.90582   0.00027   0.00000   0.00011   0.00009   1.90591
   A38        1.90260   0.00030   0.00000   0.00012   0.00011   1.90270
   A39        1.85811  -0.00023   0.00000  -0.00011  -0.00010   1.85801
   A40        2.31505  -0.00110   0.00000  -0.00045  -0.00040   2.31465
   A41        2.14369   0.00017   0.00000  -0.00005  -0.00005   2.14364
   A42        1.82444   0.00093   0.00000   0.00050   0.00045   1.82489
   A43        1.91468  -0.00068   0.00000  -0.00040  -0.00036   1.91432
   A44        2.23615   0.00031   0.00000   0.00019   0.00017   2.23632
   A45        2.13224   0.00037   0.00000   0.00022   0.00020   2.13243
   A46        1.91392  -0.00027   0.00000  -0.00012  -0.00011   1.91381
   A47        2.18233   0.00030   0.00000   0.00015   0.00014   2.18247
   A48        2.18692  -0.00003   0.00000  -0.00003  -0.00003   2.18690
   A49        1.91376  -0.00105   0.00000  -0.00054  -0.00048   1.91327
   A50        2.16824   0.00027   0.00000   0.00013   0.00012   2.16835
   A51        2.20118   0.00078   0.00000   0.00041   0.00037   2.20155
   A52        1.85798   0.00107   0.00000   0.00056   0.00051   1.85848
   A53        2.16776   0.00010   0.00000   0.00026   0.00024   2.16800
   A54        2.25740  -0.00116   0.00000  -0.00082  -0.00074   2.25665
   A55        1.94767  -0.00001   0.00000  -0.00001  -0.00001   1.94766
   A56        2.07100   0.00006   0.00000   0.00003   0.00003   2.07103
   A57        2.24491  -0.00001   0.00000   0.00000   0.00000   2.24491
   A58        1.92403  -0.00570   0.00000  -0.00312  -0.00283   1.92120
   A59        2.04138  -0.02258   0.00000  -0.01235  -0.01121   2.03017
   A60        1.98830  -0.00442   0.00000  -0.00242  -0.00221   1.98609
   A61        2.05612  -0.02109   0.00000  -0.01153  -0.01058   2.04553
   A62        1.90353   0.00716   0.00000   0.00392   0.00348   1.90702
   A63        1.51193   0.06305   0.00000   0.03447   0.03091   1.54284
   A64        1.94208  -0.02084   0.00000  -0.01157  -0.01040   1.93169
   A65        1.87947  -0.01607   0.00000  -0.00891  -0.00797   1.87150
   A66        1.56086   0.05878   0.00000   0.03254   0.02937   1.59023
   A67        1.88707   0.01408   0.00000   0.00778   0.00690   1.89397
   A68        2.05385  -0.01528   0.00000  -0.00845  -0.00759   2.04626
   A69        2.10401  -0.01779   0.00000  -0.00981  -0.00885   2.09516
   A70        2.00492  -0.00762   0.00000  -0.00406  -0.00368   2.00124
   A71        2.09346  -0.01665   0.00000  -0.00899  -0.00812   2.08534
   A72        1.88759   0.02439   0.00000   0.01276   0.01150   1.89909
   A73        1.88344   0.00632   0.00000   0.00339   0.00302   1.88646
   A74        1.74601  -0.00190   0.00000  -0.00080  -0.00071   1.74530
   A75        1.80501  -0.00021   0.00000   0.00010   0.00012   1.80513
   A76        2.13273  -0.00159   0.00000   0.00012   0.00012   2.13285
   A77        2.07620   0.00235   0.00000   0.00078   0.00070   2.07690
   A78        2.07315  -0.00065   0.00000  -0.00085  -0.00077   2.07239
   A79        2.08632   0.00255   0.00000   0.00139   0.00125   2.08758
   A80        2.11957  -0.00293   0.00000  -0.00160  -0.00144   2.11813
   A81        2.07704   0.00040   0.00000   0.00022   0.00020   2.07723
   A82        1.92074   0.00113   0.00000   0.00026   0.00023   1.92097
   A83        1.99128  -0.00062   0.00000  -0.00039  -0.00034   1.99094
   A84        1.96257   0.00003   0.00000   0.00043   0.00038   1.96295
   A85        1.86616   0.00003   0.00000   0.00014   0.00013   1.86629
   A86        2.09083  -0.00142   0.00000  -0.00059  -0.00051   2.09031
   A87        1.61211   0.00065   0.00000   0.00003   0.00002   1.61213
   A88        2.86880  -0.00501   0.00000  -0.00181  -0.00160   2.86720
   A89        3.66030   0.00260   0.00000   0.00028   0.00025   3.66054
    D1       -1.01522   0.00018   0.00000   0.00007   0.00007  -1.01516
    D2        1.08754   0.00003   0.00000   0.00003   0.00003   1.08757
    D3        3.11820  -0.00013   0.00000  -0.00006  -0.00005   3.11814
    D4       -3.10511   0.00024   0.00000   0.00011   0.00009  -3.10502
    D5       -1.00235   0.00009   0.00000   0.00006   0.00005  -1.00229
    D6        1.02831  -0.00007   0.00000  -0.00003  -0.00003   1.02828
    D7        1.10484   0.00004   0.00000   0.00000   0.00000   1.10484
    D8       -3.07558  -0.00011   0.00000  -0.00005  -0.00004  -3.07562
    D9       -1.04493  -0.00027   0.00000  -0.00014  -0.00012  -1.04505
   D10        2.06405  -0.00131   0.00000  -0.00061  -0.00055   2.06350
   D11       -1.05760  -0.00088   0.00000  -0.00039  -0.00035  -1.05795
   D12       -0.05388  -0.00049   0.00000  -0.00023  -0.00020  -0.05408
   D13        3.10766  -0.00005   0.00000  -0.00001  -0.00001   3.10765
   D14       -2.06960  -0.00105   0.00000  -0.00053  -0.00048  -2.07007
   D15        1.09194  -0.00061   0.00000  -0.00031  -0.00028   1.09166
   D16       -3.11205   0.00079   0.00000   0.00037   0.00034  -3.11172
   D17        0.03996   0.00017   0.00000   0.00010   0.00009   0.04005
   D18        0.01229   0.00044   0.00000   0.00020   0.00018   0.01247
   D19       -3.11888  -0.00018   0.00000  -0.00007  -0.00007  -3.11894
   D20        3.11890  -0.00033   0.00000  -0.00015  -0.00014   3.11876
   D21       -0.01475  -0.00039   0.00000  -0.00019  -0.00018  -0.01492
   D22       -0.00738   0.00003   0.00000   0.00003   0.00002  -0.00736
   D23       -3.14103  -0.00004   0.00000  -0.00002  -0.00002  -3.14105
   D24       -0.01288  -0.00074   0.00000  -0.00035  -0.00031  -0.01319
   D25        3.11110  -0.00121   0.00000  -0.00056  -0.00051   3.11059
   D26        3.11900  -0.00016   0.00000  -0.00009  -0.00008   3.11892
   D27       -0.04020  -0.00063   0.00000  -0.00031  -0.00028  -0.04048
   D28       -0.00045  -0.00049   0.00000  -0.00024  -0.00022  -0.00067
   D29       -3.13508   0.00011   0.00000   0.00003   0.00003  -3.13505
   D30        3.13318  -0.00043   0.00000  -0.00020  -0.00018   3.13301
   D31       -0.00144   0.00017   0.00000   0.00008   0.00007  -0.00137
   D32        0.00802   0.00073   0.00000   0.00035   0.00032   0.00834
   D33       -3.11435   0.00125   0.00000   0.00058   0.00052  -3.11383
   D34       -3.14073   0.00011   0.00000   0.00007   0.00006  -3.14067
   D35        0.02008   0.00063   0.00000   0.00030   0.00027   0.02035
   D36       -2.54380  -0.00005   0.00000  -0.00018  -0.00017  -2.54396
   D37        1.64195  -0.00048   0.00000  -0.00030  -0.00027   1.64169
   D38       -0.16471  -0.00097   0.00000  -0.00037  -0.00032  -0.16503
   D39        0.57576  -0.00065   0.00000  -0.00045  -0.00041   0.57534
   D40       -1.52168  -0.00109   0.00000  -0.00057  -0.00051  -1.52219
   D41        2.95484  -0.00157   0.00000  -0.00064  -0.00057   2.95428
   D42       -1.05871  -0.00013   0.00000  -0.00006  -0.00005  -1.05876
   D43        3.09215   0.00012   0.00000   0.00005   0.00004   3.09220
   D44        1.06616  -0.00012   0.00000  -0.00006  -0.00005   1.06610
   D45        1.06697  -0.00007   0.00000  -0.00002  -0.00002   1.06695
   D46       -1.06535   0.00018   0.00000   0.00008   0.00007  -1.06528
   D47       -3.09135  -0.00006   0.00000  -0.00003  -0.00003  -3.09137
   D48       -3.13761  -0.00010   0.00000  -0.00004  -0.00004  -3.13764
   D49        1.01325   0.00016   0.00000   0.00007   0.00006   1.01331
   D50       -1.01274  -0.00009   0.00000  -0.00004  -0.00004  -1.01278
   D51       -0.03983   0.00013   0.00000   0.00003   0.00003  -0.03981
   D52        3.10067   0.00013   0.00000   0.00000  -0.00001   3.10066
   D53        2.09415  -0.00010   0.00000  -0.00004  -0.00004   2.09411
   D54       -1.04854  -0.00010   0.00000  -0.00008  -0.00007  -1.04861
   D55       -2.16563  -0.00006   0.00000  -0.00005  -0.00004  -2.16567
   D56        0.97487  -0.00006   0.00000  -0.00008  -0.00008   0.97480
   D57        3.13944   0.00012   0.00000  -0.00005  -0.00005   3.13939
   D58       -0.01847   0.00003   0.00000   0.00001   0.00001  -0.01846
   D59       -0.00120   0.00011   0.00000  -0.00002  -0.00002  -0.00122
   D60        3.12408   0.00003   0.00000   0.00004   0.00004   3.12411
   D61       -3.13777  -0.00020   0.00000  -0.00002  -0.00001  -3.13778
   D62       -0.00075   0.00000   0.00000   0.00003   0.00003  -0.00072
   D63        0.00299  -0.00020   0.00000  -0.00004  -0.00004   0.00296
   D64        3.14001   0.00000   0.00000   0.00001   0.00000   3.14002
   D65       -0.00100   0.00002   0.00000   0.00007   0.00007  -0.00093
   D66       -3.13235  -0.00022   0.00000   0.00002   0.00002  -3.13232
   D67       -3.12743   0.00010   0.00000   0.00002   0.00002  -3.12741
   D68        0.02441  -0.00014   0.00000  -0.00003  -0.00003   0.02438
   D69       -0.00378   0.00023   0.00000   0.00010   0.00009  -0.00370
   D70       -3.14136   0.00019   0.00000   0.00004   0.00003  -3.14132
   D71       -3.14079   0.00002   0.00000   0.00005   0.00004  -3.14074
   D72        0.00482  -0.00002   0.00000  -0.00001  -0.00001   0.00481
   D73        0.00290  -0.00015   0.00000  -0.00010  -0.00009   0.00281
   D74        3.13354   0.00012   0.00000  -0.00004  -0.00004   3.13350
   D75        3.14038  -0.00010   0.00000  -0.00004  -0.00004   3.14034
   D76       -0.01216   0.00017   0.00000   0.00002   0.00002  -0.01215
   D77        0.50487   0.00010   0.00000   0.00012   0.00010   0.50498
   D78        2.67641   0.00005   0.00000  -0.00009  -0.00009   2.67632
   D79       -1.81009   0.00025   0.00000  -0.00023  -0.00021  -1.81030
   D80       -2.62402  -0.00022   0.00000   0.00005   0.00004  -2.62398
   D81       -0.45248  -0.00026   0.00000  -0.00017  -0.00015  -0.45263
   D82        1.34420  -0.00007   0.00000  -0.00030  -0.00027   1.34393
   D83       -2.04805   0.00026   0.00000  -0.00008  -0.00007  -2.04812
   D84        2.10737  -0.00080   0.00000  -0.00027  -0.00024   2.10713
   D85       -0.02488   0.00047   0.00000   0.00031   0.00028  -0.02460
   D86        0.86287   0.00046   0.00000   0.00003   0.00003   0.86290
   D87       -1.26489  -0.00060   0.00000  -0.00016  -0.00014  -1.26503
   D88        2.88604   0.00067   0.00000   0.00042   0.00037   2.88642
   D89       -3.13988  -0.00018   0.00000  -0.00014  -0.00007  -3.13996
   D90        1.07813   0.00448   0.00000   0.00249   0.00225   1.08038
   D91       -1.05171   0.00473   0.00000   0.00258   0.00233  -1.04937
   D92       -0.98229  -0.00530   0.00000  -0.00294  -0.00267  -0.98497
   D93       -3.04746  -0.00063   0.00000  -0.00031  -0.00035  -3.04781
   D94        1.10588  -0.00039   0.00000  -0.00021  -0.00027   1.10562
   D95        1.08239  -0.00415   0.00000  -0.00231  -0.00201   1.08038
   D96       -0.98278   0.00051   0.00000   0.00032   0.00031  -0.98247
   D97       -3.11262   0.00076   0.00000   0.00041   0.00040  -3.11223
   D98        1.35238  -0.00608   0.00000  -0.00323  -0.00290   1.34948
   D99       -0.93704   0.01132   0.00000   0.00616   0.00551  -0.93153
   D100      -2.99795   0.00271   0.00000   0.00156   0.00141  -2.99654
   D101      -2.94357   0.00001   0.00000   0.00011   0.00009  -2.94348
   D102       1.05019   0.01741   0.00000   0.00950   0.00851   1.05870
   D103      -1.01072   0.00881   0.00000   0.00490   0.00440  -1.00632
   D104      -0.57270  -0.02021   0.00000  -0.01104  -0.00990  -0.58259
   D105      -2.86212  -0.00281   0.00000  -0.00166  -0.00148  -2.86360
   D106       1.36016  -0.01141   0.00000  -0.00625  -0.00559   1.35457
   D107      -2.83249  -0.00373   0.00000  -0.00204  -0.00184  -2.83433
   D108       0.25800  -0.00133   0.00000  -0.00078  -0.00070   0.25730
   D109      -0.72934  -0.00350   0.00000  -0.00192  -0.00172  -0.73106
   D110       2.36115  -0.00111   0.00000  -0.00066  -0.00059   2.36057
   D111       1.21333   0.00257   0.00000   0.00146   0.00130   1.21463
   D112      -1.97936   0.00496   0.00000   0.00272   0.00243  -1.97693
   D113      -0.67778   0.00060   0.00000   0.00018   0.00017  -0.67760
   D114       1.46788   0.00019   0.00000   0.00035   0.00033   1.46820
   D115      -2.76346   0.00046   0.00000   0.00017   0.00016  -2.76330
   D116       2.56128   0.00042   0.00000   0.00005   0.00004   2.56132
   D117      -1.57625   0.00001   0.00000   0.00021   0.00019  -1.57606
   D118       0.47560   0.00028   0.00000   0.00003   0.00003   0.47563
   D119      -3.04564  -0.00281   0.00000  -0.00154  -0.00138  -3.04702
   D120       0.12047  -0.00356   0.00000  -0.00194  -0.00175   0.11872
   D121       0.04661  -0.00054   0.00000  -0.00029  -0.00027   0.04635
   D122      -3.07046  -0.00128   0.00000  -0.00070  -0.00063  -3.07110
         Item               Value     Threshold  Converged?
 Maximum Force            0.091444     0.000450     NO 
 RMS     Force            0.015996     0.000300     NO 
 Maximum Displacement     0.100396     0.001800     NO 
 RMS     Displacement     0.014914     0.001200     NO 
 Predicted change in Energy=-6.823256D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.077176    2.860409    0.335262
      3          6           0       -2.707878    2.539425   -0.193195
      4          6           0       -2.157896    1.370829   -0.693404
      5          7           0       -1.662374    3.475731   -0.243809
      6          6           0       -0.540836    2.881754   -0.743548
      7          7           0       -0.804309    1.588107   -1.024636
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.893860    1.612515    1.415271
     10          6           0        4.007156    1.074801    0.320568
     11          6           0        2.629136    1.032143    0.163478
     12          7           0        4.513573    0.466729   -0.839219
     13          6           0        3.481306    0.086091   -1.645833
     14          7           0        2.309200    0.413005   -1.065745
     15          1           0       -3.619439    2.535808    2.474204
     16          1           0       -5.085318    3.492642    2.171334
     17          1           0       -3.499677    4.243842    1.973787
     18          1           0       -4.703090    1.963633    0.226463
     19          1           0       -4.546671    3.640469   -0.285904
     20          1           0       -2.641055    0.417231   -0.839356
     21          1           0       -1.730003    4.444790    0.053499
     22          1           0        0.403581    3.386920   -0.877877
     23          1           0        3.528995    3.143316    2.201470
     24          1           0        3.434035    1.579150    3.056283
     25          1           0        4.810389    2.657864    3.320035
     26          1           0        5.504066    0.792913    1.821774
     27          1           0        5.596813    2.339281    0.982538
     28          1           0        1.871261    1.384248    0.842649
     29          1           0        5.498530    0.335333   -1.045802
     30          1           0        3.604567   -0.404558   -2.598178
     31          8           0        0.519810    0.069400   -3.805804
     32          1           0        0.207033   -0.733960   -4.265716
     33          1           0        0.682211    0.801548   -4.431516
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.809568   -2.398745    3.492837
     36          1           0       -4.357563   -2.652424    1.859588
     37          1           0       -3.108527   -4.952581    3.092965
     38          6           0       -2.089590   -4.268475    1.236148
     39          1           0       -3.166053   -5.329046    0.358286
     40          1           0       -0.804762   -5.220493    1.907230
     41          6           0       -1.674160   -2.396235    0.379055
     42          1           0       -0.479444   -1.597599    1.071376
     43          1           0       -2.770345   -1.454912    0.136923
     44          6           0       -1.075746   -2.613119   -1.017311
     45          8           0       -0.414547   -1.672210   -1.648370
     46          7           0       -1.182584   -3.822323   -1.590466
     47          1           0       -0.717073   -4.001195   -2.481193
     48          1           0       -1.743396   -4.571363   -1.160722
     49         30           0        0.415089    0.134732   -1.745913
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.558000   0.000000
     3  C    2.551026   1.502423   0.000000
     4  C    3.705802   2.638302   1.385029   0.000000
     5  N    3.174503   2.558361   1.404389   2.208685   0.000000
     6  C    4.380794   3.697295   2.261891   2.213661   1.363964
     7  N    4.658907   3.765599   2.284705   1.410362   2.215647
     8  C    8.270355   8.506162   7.360140   7.124298   6.529578
     9  C    9.124293   9.121576   7.825136   7.364250   7.014865
    10  C    8.507041   8.279193   6.892079   6.254888   6.182763
    11  C    7.260856   6.953178   5.557232   4.874897   4.955206
    12  N    9.419400   8.995003   7.540741   6.734029   6.895718
    13  C    8.907660   8.291696   6.814323   5.861592   6.317656
    14  N    7.572591   6.981289   5.518521   4.583776   5.082251
    15  H    1.099978   2.211325   2.818860   3.677910   3.478671
    16  H    1.095154   2.187974   3.485949   4.612875   4.189242
    17  H    1.101788   2.220846   2.868414   4.143488   2.980505
    18  H    2.186581   1.099005   2.118612   2.770485   3.428345
    19  H    2.193707   1.102164   2.145239   3.320176   2.889304
    20  H    4.181746   3.067783   2.219391   1.078932   3.266024
    21  H    3.143058   2.845852   2.155809   3.192208   1.015894
    22  H    5.221869   4.671841   3.296697   3.264937   2.162892
    23  H    7.602058   7.836875   6.708033   6.622895   5.748062
    24  H    7.790349   8.090974   7.014580   6.735966   6.360897
    25  H    9.020560   9.377564   8.299468   8.143780   7.434148
    26  H    9.891189   9.913852   8.634027   8.084909   7.926034
    27  H    9.744038   9.709614   8.389893   7.992633   7.449245
    28  H    6.314628   6.149829   4.834866   4.312046   4.247502
    29  H   10.416185   9.998874   8.539912   7.734163   7.860270
    30  H    9.599276   8.847274   7.368714   6.323459   6.952723
    31  O    7.950830   6.787521   5.437825   4.307071   5.390068
    32  H    8.466940   7.241750   5.983075   4.773305   6.114893
    33  H    8.244130   7.043638   5.698796   4.729034   5.494108
    34  C    6.993337   6.872656   6.661502   5.910715   7.640848
    35  H    6.356966   6.539957   6.227304   5.644080   6.963739
    36  H    5.967583   5.726562   5.821570   5.248130   7.017308
    37  H    8.410920   8.341823   8.190819   7.431406   9.179426
    38  C    7.851099   7.455406   6.983753   5.960670   7.895917
    39  H    8.806589   8.240015   7.901069   6.856440   8.952523
    40  H    9.129483   8.858936   8.261353   7.213861   8.999265
    41  C    6.351053   5.780026   5.075114   3.946509   5.904920
    42  H    6.121244   5.775758   4.866213   3.839689   5.372869
    43  H    5.216310   4.513218   4.008442   3.008213   5.067918
    44  C    7.215840   6.387295   5.467333   4.140991   6.165755
    45  O    7.084263   6.155833   5.011463   3.634736   5.480069
    46  N    8.415019   7.532994   6.689598   5.359550   7.436751
    47  H    9.120052   8.142746   7.209573   5.842157   7.861546
    48  H    8.739951   7.931944   7.240831   5.974934   8.099569
    49  Zn   6.548511   5.651642   4.236320   3.042362   4.211229
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349797   0.000000
     8  C    5.739040   6.126193   0.000000
     9  C    5.983928   6.198619   1.543890   0.000000
    10  C    5.008158   5.022276   2.551296   1.507898   0.000000
    11  C    3.780539   3.675494   3.087311   2.651942   1.387601
    12  N    5.602548   5.437990   3.879437   2.557375   1.404035
    13  C    4.980710   4.583496   4.791287   3.700762   2.262918
    14  N    3.784341   3.328137   4.464312   3.778192   2.289736
    15  H    4.466699   4.589659   7.735961   8.628445   8.058389
    16  H    5.433419   5.671730   9.284288  10.182854   9.588763
    17  H    4.241926   4.827886   7.881277   8.814040   8.314355
    18  H    4.371296   4.111783   9.125253   9.676673   8.755984
    19  H    4.102658   4.331649   9.215287   9.804602   8.950889
    20  H    3.239441   2.186073   7.789492   7.955312   6.780599
    21  H    2.119548   3.190599   6.714423   7.331560   6.659064
    22  H    1.079425   2.171696   5.177125   5.345059   4.446112
    23  H    5.030415   5.621741   1.097302   2.196433   2.836403
    24  H    5.651114   5.883667   1.097195   2.196616   2.840241
    25  H    6.722979   7.179512   1.094673   2.174361   3.485409
    26  H    6.890934   6.966346   2.172427   1.099701   2.138649
    27  H    6.398780   6.750361   2.169220   1.099814   2.136381
    28  H    3.252193   3.269096   2.965748   3.084819   2.220444
    29  H    6.561216   6.426170   4.330729   2.837904   2.153596
    30  H    5.605699   5.087724   5.842961   4.673183   3.296917
    31  O    4.290888   3.434335   7.640944   6.983778   5.495394
    32  H    5.102780   4.113321   8.426569   7.729548   6.224673
    33  H    4.407290   3.799374   7.930590   7.251247   5.806223
    34  C    7.573723   6.567207   9.107967   9.393814   8.576214
    35  H    6.887693   6.108445   7.608219   8.083466   7.480848
    36  H    7.209082   6.239108   9.829837  10.196860   9.285974
    37  H    9.093332   8.065027  10.238522  10.485864   9.728744
    38  C    7.579157   6.408014   9.121065   9.131632   8.158382
    39  H    8.690400   7.438906  10.762635  10.689466   9.615904
    40  H    8.528933   7.413020   8.998115   8.911022   8.081013
    41  C    5.513786   4.313000   7.757686   7.764194   6.657993
    42  H    4.833459   3.827209   6.196462   6.268611   5.275889
    43  H    4.955060   3.804534   8.200876   8.353641   7.236553
    44  C    5.527631   4.209992   7.983886   7.707765   6.420792
    45  O    4.644700   3.342248   7.341715   6.953740   5.565451
    46  N    6.787765   5.453073   9.088871   8.688791   7.386966
    47  H    7.101089   5.776631   9.397084   8.841874   7.478900
    48  H    7.561028   6.232132   9.756464   9.430231   8.194036
    49  Zn   3.076469   2.029648   6.071786   5.677703   4.249355
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208211   0.000000
    13  C    2.212423   1.364217   0.000000
    14  N    1.413039   2.216633   1.348038   0.000000
    15  H    6.829725   9.022513   8.567169   7.224007   0.000000
    16  H    8.342562  10.505155   9.978096   8.639545   1.776532
    17  H    7.152243   9.294717   8.895093   7.593229   1.783856
    18  H    7.391426   9.398046   8.603196   7.297017   2.560083
    19  H    7.648366   9.615966   8.884336   7.617587   3.114198
    20  H    5.399880   7.154799   6.184121   4.955430   4.052812
    21  H    5.537178   7.456819   7.003122   5.815768   3.615797
    22  H    3.403305   5.041928   4.577949   3.537068   5.305235
    23  H    3.069236   4.168849   4.914330   4.429130   7.179384
    24  H    3.052114   4.192590   4.933696   4.429024   7.141813
    25  H    4.167096   4.710474   5.748072   5.525433   8.473035
    26  H    3.327522   2.858034   4.076206   4.323108   9.311374
    27  H    3.344634   2.828189   4.057163   4.326014   9.338254
    28  H    1.076859   3.263791   3.235738   2.185651   5.842589
    29  H    3.190819   1.014929   2.119281   3.190338  10.018477
    30  H    3.262257   2.163185   1.078374   2.166734   9.303820
    31  O    4.596883   4.990856   3.665544   3.290579   7.915494
    32  H    5.348220   5.632834   4.272836   3.996805   8.411884
    33  H    4.995764   5.262702   4.013333   3.758520   8.318702
    34  C    7.535964   9.050968   8.416975   7.438177   6.132768
    35  H    6.523627   8.182894   7.782909   6.756541   5.353790
    36  H    8.078786   9.783135   9.013063   7.899377   5.276394
    37  H    8.793156  10.145314   9.553550   8.685398   7.531259
    38  C    7.177294   8.386362   7.635636   6.823805   7.083183
    39  H    8.607374   9.695447   8.804975   8.060857   8.157120
    40  H    7.343554   8.256644   7.691194   7.090249   8.270675
    41  C    5.506233   6.925951   6.069674   5.083939   5.700772
    42  H    4.171701   5.730797   5.089751   4.048005   5.377039
    43  H    5.944791   7.596119   6.681021   5.544123   4.702094
    44  C    5.329948   6.384173   5.333619   4.540664   6.721049
    45  O    4.456492   5.432877   4.274260   3.479421   6.706292
    46  N    6.416491   7.169835   6.085279   5.514153   7.930046
    47  H    6.597415   7.072347   5.918625   5.535972   8.701269
    48  H    7.229925   8.039614   7.016032   6.424677   8.200250
    49  Zn   3.058287   4.210687   3.068235   2.031679   6.312842
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765668   0.000000
    18  H    2.503296   3.114595   0.000000
    19  H    2.519923   2.562511   1.760331   0.000000
    20  H    4.949427   4.826382   2.789143   3.785095   0.000000
    21  H    4.080435   2.619090   3.876249   2.948855   4.224741
    22  H    6.279878   4.909351   5.415108   4.991965   4.253274
    23  H    8.621446   7.117952   8.547487   8.464667   7.399168
    24  H    8.776330   7.506580   8.623718   8.894431   7.309772
    25  H    9.997069   8.566500  10.027883  10.075857   8.822981
    26  H   10.933699   9.643620  10.397194  10.656838   8.577047
    27  H   10.809783   9.346446  10.334445  10.304965   8.653094
    28  H    7.389501   6.189001   6.628534   6.895942   4.911747
    29  H   11.503756  10.264604  10.408797  10.602237   8.142614
    30  H   10.651315   9.642654   9.088679   9.388904   6.540381
    31  O    8.880440   8.184493   6.864836   7.128215   4.348777
    32  H    9.343916   8.800547   7.180946   7.587637   4.601824
    33  H    9.170823   8.388414   7.214476   7.251674   4.908707
    34  C    7.389533   7.838062   6.237970   7.890821   5.191130
    35  H    6.869160   7.020538   6.170253   7.631692   5.233449
    36  H    6.195858   6.950360   4.908612   6.651270   4.433225
    37  H    8.722322   9.272527   7.654638   9.344812   6.672073
    38  C    8.371612   8.659792   6.832936   8.420527   5.154383
    39  H    9.208306   9.713977   7.454062   9.097983   5.893189
    40  H    9.711417   9.840764   8.344675   9.865513   6.534496
    41  C    7.037551   7.068685   5.310946   6.718279   3.214809
    42  H    6.952305   6.637665   5.588868   6.769188   3.518949
    43  H    5.828912   6.031733   3.928100   5.412672   2.115362
    44  C    7.970222   7.863843   5.970867   7.189550   3.415388
    45  O    7.942413   7.591951   5.926715   6.866972   3.158734
    46  N    9.104459   9.117886   7.012309   8.289283   4.545890
    47  H    9.843026   9.776010   7.668044   8.824972   5.091151
    48  H    9.343405   9.519324   7.306863   8.721114   5.078891
    49  Zn   7.541543   6.785747   5.781947   6.248270   3.200261
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557094   0.000000
    23  H    5.827922   4.394308   0.000000
    24  H    6.625397   5.284817   1.785031   0.000000
    25  H    7.525961   6.129759   1.768847   1.768486   0.000000
    26  H    8.294260   6.327079   3.093455   2.535194   2.490786
    27  H    7.679746   5.615011   2.531430   3.091250   2.486735
    28  H    4.791531   3.020760   2.772868   2.716693   4.049446
    29  H    8.387358   5.941286   4.723199   4.757764   4.992817
    30  H    7.681484   5.251766   5.969066   5.994757   6.771830
    31  O    6.252992   4.426308   7.388607   7.606595   8.711303
    32  H    7.016208   5.338327   8.239733   8.329207   9.499420
    33  H    6.261576   4.403423   7.588449   8.015256   8.976319
    34  C    8.440398   8.385210   9.271586   8.153531   9.917003
    35  H    7.659592   7.581232   7.802713   6.596180   8.332046
    36  H    7.780519   8.163080   9.793125   8.946915  10.695018
    37  H    9.972425   9.881789  10.506903   9.244997  10.985430
    38  C    8.800508   8.324066   9.350668   8.247305   9.996323
    39  H    9.883472   9.499392  10.954539   9.927916  11.669890
    40  H    9.884841   9.127128   9.424507   8.094619   9.777241
    41  C    6.848994   6.272301   7.815411   7.004634   8.731705
    42  H    6.253834   5.424458   6.310386   5.417278   7.151767
    43  H    5.991306   5.877666   8.067698   7.498168   9.193186
    44  C    7.168595   6.181287   8.043677   7.382913   9.013458
    45  O    6.484170   5.182450   7.318613   6.893234   8.410384
    46  N    8.446741   7.415988   9.224851   8.490073  10.100573
    47  H    8.876111   7.642691   9.539417   8.890196  10.418741
    48  H    9.097556   8.247653   9.930696   9.078421  10.737365
    49  Zn   5.139640   3.366058   5.859166   5.853329   7.165800
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761867   0.000000
    28  H    3.808626   3.848557   0.000000
    29  H    2.903860   2.853004   4.221794   0.000000
    30  H    4.957622   4.931452   4.247760   2.558203   0.000000
    31  O    7.552213   7.338701   5.016310   5.698770   3.346449
    32  H    8.212639   8.126420   5.775106   6.285791   3.799003
    33  H    7.896455   7.471941   5.437848   5.905704   3.654584
    34  C    9.465308  10.431845   7.047002   9.891076   8.826024
    35  H    8.152814   9.143575   5.906186   9.026778   8.389881
    36  H   10.446220  11.170315   7.491805  10.700960   9.397877
    37  H   10.430886  11.550242   8.367653  10.916632   9.906526
    38  C    9.144628  10.139406   6.913499   9.164164   7.877521
    39  H   10.714063  11.661079   8.406989  10.446609   8.878770
    40  H    8.716058   9.949141   7.205348   8.906126   7.933103
    41  C    7.986178   8.698066   5.203555   7.806354   6.379315
    42  H    6.486912   7.240705   3.803885   6.629844   5.618551
    43  H    8.738268   9.226066   5.486656   8.542722   7.015948
    44  C    7.934443   8.546854   5.303136   7.205226   5.411304
    45  O    7.290317   7.690916   4.557634   6.273579   4.319995
    46  N    8.812211   9.515562   6.508026   7.887968   5.967697
    47  H    8.955533   9.595010   6.837426   7.713594   5.623705
    48  H    9.497181  10.306756   7.249037   8.748391   6.930314
    49  Zn   6.249742   6.257375   3.222170   5.135344   3.345139
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977106   0.000000
    33  H    0.976693   1.615880   0.000000
    34  C    8.024689   7.950146   8.924376   0.000000
    35  H    8.049094   8.187389   8.902034   1.860359   0.000000
    36  H    7.955738   7.876255   8.769677   1.845536   3.037126
    37  H    9.272440   9.107134  10.202818   1.539186   2.892969
    38  C    7.144747   6.930930   8.093851   1.651369   2.943967
    39  H    7.750385   7.339886   8.679604   2.796314   4.500236
    40  H    7.897862   7.697920   8.868809   2.725982   3.389106
    41  C    5.329719   5.279767   6.238581   2.697089   3.116726
    42  H    5.250169   5.449924   6.114504   3.406911   2.876550
    43  H    5.356654   5.363561   6.154867   3.159658   3.616086
    44  C    4.185379   3.965967   5.138789   4.060312   4.574482
    45  O    2.925876   2.849066   3.881785   5.176228   5.376425
    46  N    4.790759   4.315783   5.738397   4.434223   5.315981
    47  H    4.455807   3.835794   5.369180   5.446361   6.280957
    48  H    5.801314   5.307619   6.741649   3.963865   5.136172
    49  Zn   2.063586   2.673447   2.780011   6.515021   6.229936
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.893446   0.000000
    38  C    2.853769   2.225758   0.000000
    39  H    3.292098   2.761069   1.747634   0.000000
    40  H    4.384021   2.604818   1.734207   2.826076   0.000000
    41  C    3.075429   3.994699   2.100589   3.290526   3.326801
    42  H    4.095577   4.717500   3.123027   4.652963   3.732270
    43  H    2.630755   4.591976   3.096427   3.900578   4.601859
    44  C    4.364449   5.147781   2.974250   3.692955   3.927439
    45  O    5.367864   6.363852   4.226915   4.996990   5.038340
    46  N    4.832394   5.188571   3.001910   3.162594   3.785698
    47  H    5.823636   6.139660   3.971633   3.977855   4.555506
    48  H    4.431532   4.483611   2.440611   2.214820   3.273337
    49  Zn   6.598946   7.855658   5.878294   6.863316   6.596357
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.595141   0.000000
    43  H    1.465039   2.478264   0.000000
    44  C    1.534593   2.397805   2.354860   0.000000
    45  O    2.494251   2.721543   2.963827   1.311766   0.000000
    46  N    2.480804   3.539661   3.333090   1.342421   2.283904
    47  H    3.416567   4.295868   4.189751   2.048988   2.491844
    48  H    2.665875   3.927226   3.528566   2.073895   3.226256
    49  Zn   3.909763   3.426117   4.027286   3.210005   1.990691
                   46         47         48         49
    46  N    0.000000
    47  H    1.020828   0.000000
    48  H    1.029685   1.766938   0.000000
    49  Zn   4.270246   4.350669   5.210454   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.127741   -4.482735    1.238555
      2          6           0        3.187588   -3.791810   -0.156582
      3          6           0        1.951830   -2.996506   -0.469102
      4          6           0        1.754927   -1.647460   -0.713257
      5          7           0        0.669594   -3.563953   -0.547733
      6          6           0       -0.245703   -2.589254   -0.817160
      7          7           0        0.382007   -1.398633   -0.918914
      8          6           0       -4.285209   -1.293231    3.047979
      9          6           0       -4.892602   -0.221841    2.116962
     10          6           0       -3.952574    0.228342    1.027266
     11          6           0       -2.639411   -0.101546    0.723603
     12          7           0       -4.319137    1.159896    0.042810
     13          6           0       -3.271105    1.367295   -0.805542
     14          7           0       -2.221430    0.613987   -0.420943
     15          1           0        2.981772   -3.748749    2.044724
     16          1           0        4.064832   -5.015979    1.430580
     17          1           0        2.316715   -5.226113    1.298243
     18          1           0        4.049268   -3.110638   -0.192974
     19          1           0        3.358155   -4.545884   -0.942104
     20          1           0        2.495989   -0.864743   -0.760951
     21          1           0        0.456527   -4.548540   -0.416467
     22          1           0       -1.305512   -2.765577   -0.921433
     23          1           0       -4.014216   -2.199712    2.492167
     24          1           0       -3.395009   -0.915634    3.566441
     25          1           0       -5.015971   -1.579019    3.811275
     26          1           0       -5.197924    0.649681    2.714096
     27          1           0       -5.808652   -0.621192    1.657655
     28          1           0       -1.985084   -0.776868    1.248408
     29          1           0       -5.227800    1.606527   -0.027429
     30          1           0       -3.296667    2.039397   -1.648463
     31          8           0       -0.582843    0.923872   -3.257651
     32          1           0       -0.068646    1.672681   -3.617682
     33          1           0       -0.998524    0.398562   -3.968416
     34          6           0        4.134481    2.179500    3.111485
     35          1           0        2.828107    1.222220    4.026875
     36          1           0        5.227695    1.023987    2.175709
     37          1           0        4.816962    3.318628    3.889754
     38          6           0        3.526862    3.313360    2.076024
     39          1           0        4.819862    4.159735    1.259919
     40          1           0        2.636838    4.455772    3.030080
     41          6           0        2.509003    1.833112    0.987308
     42          1           0        1.172170    1.301202    1.676093
     43          1           0        3.249119    0.676274    0.477119
     44          6           0        1.921327    2.467486   -0.280439
     45          8           0        0.967594    1.891475   -0.972779
     46          7           0        2.356630    3.677981   -0.664244
     47          1           0        1.914477    4.144960   -1.457037
     48          1           0        3.144192    4.139952   -0.188240
     49         30           0       -0.377775    0.452436   -1.259131
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1963362      0.1509975      0.1201327
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1888.9134195705 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12280 LenP2D=   46902.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999997   -0.000327   -0.000399   -0.002242 Ang=  -0.26 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.41026670     A.U. after   11 cycles
            NFock= 11  Conv=0.54D-08     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12280 LenP2D=   46902.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001733342   -0.000139324    0.001698639
      3        6           0.000036109    0.000542676   -0.001334758
      4        6           0.000436181    0.001775992    0.000524921
      5        7           0.000170152    0.000162474    0.000592161
      6        6           0.000306171   -0.000680055    0.000648603
      7        7          -0.002091713   -0.000148341   -0.001356116
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000571094    0.000293254   -0.000603120
     10        6          -0.001778589   -0.000084868    0.000577985
     11        6           0.001559777   -0.000264472    0.000018771
     12        7          -0.000594551    0.000094239   -0.000907511
     13        6           0.000674269   -0.001052078   -0.000416304
     14        7           0.000775113    0.001356612    0.001505279
     15        1          -0.000950979    0.001607310   -0.001751984
     16        1           0.000028820   -0.000302346   -0.000281564
     17        1          -0.000952778   -0.002148897   -0.000625326
     18        1           0.001080113    0.001946579    0.000428032
     19        1           0.001044407   -0.001013865    0.001745287
     20        1           0.000779714    0.001717208   -0.000204576
     21        1          -0.000144339   -0.001188471   -0.000422541
     22        1          -0.000600717   -0.000417739   -0.000248137
     23        1           0.000015888   -0.000074490    0.000141983
     24        1           0.000007315    0.000227335    0.000036696
     25        1          -0.000079567   -0.000140530   -0.000196123
     26        1          -0.000092972    0.000007768   -0.000062988
     27        1           0.000169932   -0.000249277   -0.000109662
     28        1          -0.000229793    0.000180827    0.000211142
     29        1          -0.000096443   -0.000052786   -0.000102076
     30        1           0.000204977   -0.000026784    0.000081316
     31        8          -0.001047654    0.000289274   -0.000327075
     32        1           0.000016251   -0.000099819   -0.000128250
     33        1           0.000325790   -0.000221802    0.000155044
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.046025355   -0.051048775   -0.041268706
     36        1           0.061992680   -0.040001439    0.031424011
     37        1          -0.000716870    0.086235856   -0.012409685
     38        6          -0.009723788    0.030760296    0.025699562
     39        1           0.050004254    0.050774321    0.037251866
     40        1          -0.056882667    0.048147385   -0.038519289
     41        6           0.014858972    0.033205300   -0.003303390
     42        1          -0.071299900   -0.045975579   -0.030937596
     43        1           0.062596198   -0.062146572    0.026034012
     44        6           0.010780642    0.010002051    0.000875840
     45        8          -0.007061361   -0.007978919    0.004330607
     46        7          -0.005148529   -0.005190759   -0.001409909
     47        1          -0.004060483    0.000356267    0.003037243
     48        1           0.009060010    0.009468611   -0.002813018
     49       30           0.000537090   -0.002134309    0.002391708
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.086235856 RMS     0.019217058

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.091069730 RMS     0.016016477
 Search for a local minimum.
 Step number  86 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   86   64
 ITU=  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0
 ITU=  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1
 ITU=  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01457391 RMS(Int)=  0.00006826
 Iteration  2 RMS(Cart)=  0.00030133 RMS(Int)=  0.00002207
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00002207
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00152   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00118   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00057   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00041   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00052   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00045   0.00000   0.00000   0.00000   4.84353
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    R7        2.08279  -0.00215   0.00000  -0.00118  -0.00118   2.08161
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   R18        2.07360  -0.00011   0.00000  -0.00006  -0.00006   2.07354
   R19        2.07340  -0.00013   0.00000  -0.00007  -0.00007   2.07333
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   A32        1.87799   0.00001   0.00000   0.00000   0.00001   1.87800
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   A43        1.91432  -0.00053   0.00000  -0.00032  -0.00032   1.91400
   A44        2.23632   0.00024   0.00000   0.00015   0.00015   2.23647
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   A53        2.16800   0.00019   0.00000   0.00030   0.00031   2.16831
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   A63        1.54284   0.05881   0.00000   0.03229   0.03217   1.57500
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   D80       -2.62398  -0.00019   0.00000   0.00004   0.00004  -2.62394
   D81       -0.45263  -0.00027   0.00000  -0.00017  -0.00017  -0.45281
   D82        1.34393  -0.00015   0.00000  -0.00032  -0.00033   1.34360
   D83       -2.04812   0.00019   0.00000  -0.00010  -0.00009  -2.04822
   D84        2.10713  -0.00072   0.00000  -0.00023  -0.00022   2.10691
   D85       -0.02460   0.00044   0.00000   0.00028   0.00027  -0.02433
   D86        0.86290   0.00040   0.00000   0.00002   0.00002   0.86292
   D87       -1.26503  -0.00051   0.00000  -0.00012  -0.00011  -1.26514
   D88        2.88642   0.00065   0.00000   0.00040   0.00039   2.88681
   D89       -3.13996   0.00049   0.00000   0.00024   0.00029  -3.13967
   D90        1.08038   0.00375   0.00000   0.00209   0.00211   1.08249
   D91       -1.04937   0.00453   0.00000   0.00249   0.00249  -1.04688
   D92       -0.98497  -0.00472   0.00000  -0.00263  -0.00266  -0.98763
   D93       -3.04781  -0.00147   0.00000  -0.00077  -0.00084  -3.04866
   D94        1.10562  -0.00069   0.00000  -0.00038  -0.00046   1.10516
   D95        1.08038  -0.00323   0.00000  -0.00181  -0.00174   1.07864
   D96       -0.98247   0.00003   0.00000   0.00005   0.00008  -0.98239
   D97       -3.11223   0.00081   0.00000   0.00044   0.00047  -3.11176
   D98        1.34948  -0.00610   0.00000  -0.00326  -0.00325   1.34623
   D99       -0.93153   0.01104   0.00000   0.00604   0.00601  -0.92552
   D100      -2.99654   0.00270   0.00000   0.00156   0.00156  -2.99498
   D101      -2.94348  -0.00036   0.00000  -0.00010  -0.00010  -2.94358
   D102       1.05870   0.01679   0.00000   0.00920   0.00915   1.06785
   D103      -1.00632   0.00844   0.00000   0.00472   0.00471  -1.00160
   D104      -0.58259  -0.01960   0.00000  -0.01076  -0.01071  -0.59330
   D105      -2.86360  -0.00246   0.00000  -0.00146  -0.00145  -2.86505
   D106       1.35457  -0.01080   0.00000  -0.00594  -0.00589   1.34868
   D107      -2.83433  -0.00374   0.00000  -0.00206  -0.00206  -2.83639
   D108       0.25730  -0.00139   0.00000  -0.00082  -0.00082   0.25648
   D109      -0.73106  -0.00380   0.00000  -0.00209  -0.00208  -0.73314
   D110       2.36057  -0.00145   0.00000  -0.00085  -0.00084   2.35973
   D111       1.21463   0.00274   0.00000   0.00156   0.00154   1.21618
   D112      -1.97693   0.00510   0.00000   0.00280   0.00279  -1.97414
   D113      -0.67760   0.00061   0.00000   0.00022   0.00023  -0.67737
   D114       1.46820   0.00025   0.00000   0.00038   0.00039   1.46860
   D115      -2.76330   0.00050   0.00000   0.00022   0.00022  -2.76307
   D116       2.56132   0.00035   0.00000   0.00002   0.00001   2.56133
   D117      -1.57606  -0.00001   0.00000   0.00018   0.00018  -1.57588
   D118       0.47563   0.00023   0.00000   0.00001   0.00001   0.47564
   D119      -3.04702  -0.00274   0.00000  -0.00150  -0.00150  -3.04853
   D120       0.11872  -0.00352   0.00000  -0.00193  -0.00193   0.11678
   D121       0.04635  -0.00053   0.00000  -0.00029  -0.00029   0.04606
   D122      -3.07110  -0.00131   0.00000  -0.00072  -0.00072  -3.07182
         Item               Value     Threshold  Converged?
 Maximum Force            0.091070     0.000450     NO 
 RMS     Force            0.015926     0.000300     NO 
 Maximum Displacement     0.104461     0.001800     NO 
 RMS     Displacement     0.014401     0.001200     NO 
 Predicted change in Energy=-6.462805D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.076126    2.865332    0.334887
      3          6           0       -2.706398    2.546499   -0.193712
      4          6           0       -2.156370    1.379549   -0.696348
      5          7           0       -1.660759    3.482450   -0.241666
      6          6           0       -0.539245    2.889208   -0.742400
      7          7           0       -0.802914    1.596484   -1.026350
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.894440    1.614787    1.414464
     10          6           0        4.008078    1.079488    0.318912
     11          6           0        2.630628    1.037597    0.162018
     12          7           0        4.514679    0.473575   -0.842070
     13          6           0        3.482737    0.094798   -1.649296
     14          7           0        2.310818    0.421114   -1.068228
     15          1           0       -3.619740    2.534390    2.471452
     16          1           0       -5.085608    3.491055    2.171170
     17          1           0       -3.500421    4.243007    1.976726
     18          1           0       -4.701309    1.969177    0.223399
     19          1           0       -4.545385    3.646638   -0.283780
     20          1           0       -2.639505    0.426904   -0.844636
     21          1           0       -1.728254    4.450470    0.057808
     22          1           0        0.405285    3.394146   -0.875159
     23          1           0        3.529170    3.143996    2.202905
     24          1           0        3.433773    1.578319    3.054645
     25          1           0        4.810028    2.656352    3.321007
     26          1           0        5.504445    0.794371    1.819557
     27          1           0        5.597656    2.342244    0.983329
     28          1           0        1.872785    1.388622    0.841946
     29          1           0        5.499610    0.342392   -1.048816
     30          1           0        3.605908   -0.394016   -2.602584
     31          8           0        0.522389    0.083317   -3.809802
     32          1           0        0.209884   -0.719153   -4.271532
     33          1           0        0.684906    0.816741   -4.433892
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.832911   -2.415304    3.493421
     36          1           0       -4.349698   -2.667343    1.888028
     37          1           0       -3.112683   -4.922440    3.099477
     38          6           0       -2.088380   -4.233823    1.235099
     39          1           0       -3.151261   -5.276548    0.365497
     40          1           0       -0.814362   -5.165214    1.893376
     41          6           0       -1.667302   -2.386818    0.368045
     42          1           0       -0.491874   -1.602668    1.050214
     43          1           0       -2.746721   -1.465618    0.131916
     44          6           0       -1.069244   -2.601943   -1.027416
     45          8           0       -0.411493   -1.662586   -1.656202
     46          7           0       -1.175368   -3.809506   -1.601674
     47          1           0       -0.711832   -3.987649   -2.492058
     48          1           0       -1.732823   -4.556218   -1.172542
     49         30           0        0.417085    0.144362   -1.749732
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556944   0.000000
     3  C    2.550101   1.502407   0.000000
     4  C    3.704043   2.637511   1.384539   0.000000
     5  N    3.174690   2.558758   1.404159   2.207840   0.000000
     6  C    4.380680   3.697383   2.261649   2.212755   1.363988
     7  N    4.657848   3.765217   2.284527   1.409895   2.215512
     8  C    8.270355   8.505582   7.359208   7.123186   6.528456
     9  C    9.124477   9.121426   7.824772   7.363748   7.014383
    10  C    8.506981   8.279121   6.891958   6.254694   6.182571
    11  C    7.260859   6.953491   5.557623   4.875353   4.955428
    12  N    9.419152   8.994868   7.540645   6.733863   6.895640
    13  C    8.907079   8.291516   6.814320   5.861588   6.317686
    14  N    7.571807   6.981117   5.518560   4.583957   5.082166
    15  H    1.099239   2.209688   2.817346   3.675605   3.478137
    16  H    1.095107   2.186897   3.485039   4.611026   4.189444
    17  H    1.101093   2.219248   2.866952   4.141400   2.980615
    18  H    2.184904   1.098353   2.118243   2.769533   3.428006
    19  H    2.192322   1.101541   2.144829   3.319232   2.889602
    20  H    4.178967   3.066119   2.218301   1.078398   3.264640
    21  H    3.143987   2.846390   2.155257   3.191018   1.015531
    22  H    5.222034   4.671927   3.296278   3.263840   2.162788
    23  H    7.602288   7.836305   6.706943   6.621504   5.746812
    24  H    7.790023   8.090245   7.013622   6.734920   6.359689
    25  H    9.020474   9.376796   8.298311   8.142485   7.432776
    26  H    9.891188   9.913651   8.633722   8.084572   7.925564
    27  H    9.744511   9.709591   8.389544   7.992059   7.448844
    28  H    6.314838   6.150392   4.835513   4.312831   4.247854
    29  H   10.415996   9.998729   8.539781   7.733948   7.860174
    30  H    9.598309   8.846792   7.368480   6.323220   6.952604
    31  O    7.949494   6.787075   5.437686   4.306919   5.389975
    32  H    8.465510   7.241375   5.983127   4.773431   6.114949
    33  H    8.242881   7.043110   5.698432   4.728512   5.493897
    34  C    6.993337   6.877185   6.668217   5.919754   7.646517
    35  H    6.363773   6.549310   6.243189   5.662128   6.983123
    36  H    5.982320   5.753050   5.849634   5.278922   7.041728
    37  H    8.381835   8.319890   8.172833   7.418752   9.160430
    38  C    7.818051   7.426946   6.956739   5.936755   7.867945
    39  H    8.755428   8.194299   7.855615   6.813292   8.905633
    40  H    9.074315   8.806683   8.210131   7.165304   8.947451
    41  C    6.347705   5.778288   5.072761   3.944317   5.900855
    42  H    6.120696   5.772485   4.864880   3.835967   5.375283
    43  H    5.233597   4.534936   4.025511   3.021508   5.079592
    44  C    7.213363   6.386572   5.466424   4.140498   6.163370
    45  O    7.082925   6.155973   5.012171   3.636000   5.480235
    46  N    8.411201   7.531144   6.687691   5.358010   7.433562
    47  H    9.116269   8.140850   7.208035   5.841068   7.859205
    48  H    8.733168   7.927345   7.235643   5.969880   8.092706
    49  Zn   6.547301   5.651394   4.236462   3.042692   4.211238
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349550   0.000000
     8  C    5.737867   6.125128   0.000000
     9  C    5.983406   6.198206   1.543794   0.000000
    10  C    5.007955   5.022217   2.550492   1.507454   0.000000
    11  C    3.780810   3.676110   3.085518   2.650777   1.386990
    12  N    5.602443   5.437985   3.878847   2.557054   1.404156
    13  C    4.980716   4.583659   4.790151   3.699986   2.262618
    14  N    3.784246   3.328450   4.462282   3.776734   2.288734
    15  H    4.465891   4.587897   7.736249   8.628683   8.058150
    16  H    5.433279   5.670538   9.284377  10.183043   9.588620
    17  H    4.242049   4.826914   7.881569   8.814612   8.314671
    18  H    4.370584   4.110749   9.124124   9.675880   8.755233
    19  H    4.102827   4.331355   9.214331   9.804222   8.950711
    20  H    3.237975   2.184949   7.788141   7.954554   6.780123
    21  H    2.119343   3.190124   6.713121   7.330873   6.658619
    22  H    1.079225   2.171220   5.175639   5.344250   4.445623
    23  H    5.029090   5.620484   1.097269   2.196379   2.835661
    24  H    5.649854   5.882548   1.097158   2.196605   2.839523
    25  H    6.721623   7.178297   1.094604   2.174141   3.484566
    26  H    6.890440   6.966015   2.172426   1.099677   2.138304
    27  H    6.398349   6.749983   2.169295   1.099810   2.136062
    28  H    3.252660   3.270031   2.963677   3.083720   2.220046
    29  H    6.561093   6.426123   4.330412   2.837775   2.153754
    30  H    5.605546   5.087663   5.841892   4.672502   3.296679
    31  O    4.290576   3.434196   7.639039   6.982348   5.494421
    32  H    5.102573   4.113289   8.424669   7.728059   6.223630
    33  H    4.406902   3.799072   7.928690   7.249850   5.805312
    34  C    7.580055   6.575124   9.107967   9.395637   8.579904
    35  H    6.910397   6.130552   7.636657   8.113012   7.510542
    36  H    7.232839   6.265261   9.828577  10.198775   9.292647
    37  H    9.077689   8.053189  10.220509  10.473234   9.719049
    38  C    7.553005   6.384282   9.095520   9.110334   8.138641
    39  H    8.644631   7.395305  10.714036  10.645381   9.573793
    40  H    8.479193   7.365154   8.958348   8.876272   8.045568
    41  C    5.508362   4.307923   7.749999   7.756565   6.650386
    42  H    4.836596   3.826674   6.213970   6.284670   5.289455
    43  H    4.960029   3.807418   8.187448   8.337936   7.220792
    44  C    5.524027   4.206866   7.977348   7.701241   6.414416
    45  O    4.644371   3.342373   7.339146   6.951482   5.563511
    46  N    6.783493   5.449261   9.081190   8.681164   7.379636
    47  H    7.098046   5.774005   9.391175   8.836204   7.473619
    48  H    7.552749   6.224294   9.744000   9.417777   8.181905
    49  Zn   3.076275   2.029861   6.069876   5.676354   4.248409
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208158   0.000000
    13  C    2.212650   1.363815   0.000000
    14  N    1.412740   2.216055   1.348153   0.000000
    15  H    6.829420   9.021926   8.566058   7.222659   0.000000
    16  H    8.342448  10.504776   9.977327   8.638597   1.775992
    17  H    7.152453   9.294948   8.894952   7.592702   1.782796
    18  H    7.391137   9.397153   8.602261   7.296214   2.557930
    19  H    7.648594   9.615861   8.884309   7.617539   3.112108
    20  H    5.400055   7.154337   6.183819   4.955374   4.049543
    21  H    5.537004   7.456520   7.002893   5.815305   3.615904
    22  H    3.403117   5.041622   4.577739   3.536560   5.304697
    23  H    3.067494   4.168243   4.913168   4.427051   7.179878
    24  H    3.050363   4.192040   4.932575   4.426989   7.141864
    25  H    4.165257   4.709878   5.746927   5.523380   8.473346
    26  H    3.326473   2.857762   4.075494   4.321791   9.311466
    27  H    3.343637   2.827869   4.056428   4.324688   9.338727
    28  H    1.076962   3.263866   3.236080   2.185568   5.842594
    29  H    3.190688   1.014910   2.118881   3.189822  10.017968
    30  H    3.262470   2.162866   1.078364   2.167012   9.302225
    31  O    4.596811   4.989801   3.664912   3.290716   7.913226
    32  H    5.348134   5.631614   4.272026   3.996910   8.409483
    33  H    4.995697   5.261759   4.012858   3.758697   8.316494
    34  C    7.540826   9.055963   8.423528   7.444820   6.131408
    35  H    6.553164   8.211821   7.810523   6.784129   5.360657
    36  H    8.088921   9.792649   9.027133   7.914575   5.285002
    37  H    8.782729  10.140484   9.551078   8.679729   7.500389
    38  C    7.156005   8.371058   7.621945   6.806372   7.048571
    39  H    8.563882   9.658611   8.770444   8.022047   8.103412
    40  H    7.303453   8.226620   7.660504   7.053007   8.215122
    41  C    5.499206   6.918317   6.062259   5.076692   5.696896
    42  H    4.184484   5.740826   5.095712   4.054451   5.377613
    43  H    5.931515   7.578723   6.664365   5.529811   4.715470
    44  C    5.324477   6.377567   5.327258   4.534904   6.717814
    45  O    4.455493   5.430761   4.272409   3.478290   6.704102
    46  N    6.410197   7.162291   6.078141   5.507831   7.925297
    47  H    6.593122   7.066923   5.913631   5.531808   8.696514
    48  H    7.218831   8.027410   7.004378   6.413716   8.192427
    49  Zn   3.058173   4.209811   3.067697   2.031567   6.310831
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765236   0.000000
    18  H    2.501522   3.112329   0.000000
    19  H    2.518496   2.560760   1.759380   0.000000
    20  H    4.946467   4.823267   2.787533   3.783336   0.000000
    21  H    4.081495   2.620279   3.875990   2.949416   4.223017
    22  H    6.280081   4.910026   5.414303   4.992256   4.251612
    23  H    8.621825   7.118577   8.546312   8.463728   7.397476
    24  H    8.776044   7.506365   8.622545   8.893255   7.308547
    25  H    9.997123   8.566687  10.026611  10.074666   8.821483
    26  H   10.933662   9.643932  10.396409  10.656386   8.576531
    27  H   10.810313   9.347446  10.333700  10.304770   8.652214
    28  H    7.389607   6.189231   6.628602   6.896289   4.912252
    29  H   11.503444  10.264953  10.407868  10.602134   8.142114
    30  H   10.650115   9.642198   9.087393   9.388680   6.539837
    31  O    8.878870   8.183515   6.863687   7.128283   4.348314
    32  H    9.342190   8.799440   7.179927   7.587812   4.601748
    33  H    9.169385   8.387627   7.213167   7.251737   4.907793
    34  C    7.388115   7.837095   6.243467   7.895424   5.201991
    35  H    6.871205   7.029513   6.176117   7.640151   5.248569
    36  H    6.208671   6.962907   4.938819   6.679925   4.468398
    37  H    8.691438   9.242095   7.634785   9.323527   6.662988
    38  C    8.338666   8.625574   6.806478   8.393184   5.133363
    39  H    9.158222   9.661258   7.411031   9.054745   5.852836
    40  H    9.656693   9.784502   8.294379   9.813729   6.488423
    41  C    7.034591   7.064189   5.310444   6.716460   3.214468
    42  H    6.950177   6.639405   5.582208   6.765036   3.510262
    43  H    5.847868   6.046469   3.953050   5.435362   2.132320
    44  C    7.967858   7.860587   5.970894   7.188972   3.416583
    45  O    7.940790   7.590499   5.926645   6.867348   3.160482
    46  N    9.100689   9.113385   7.011158   8.287820   4.545765
    47  H    9.839036   9.771896   7.666382   8.823546   5.090992
    48  H    9.337032   9.511501   7.303515   8.717066   5.075539
    49  Zn   7.540123   6.784706   5.781103   6.248285   3.200277
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556998   0.000000
    23  H    5.826563   4.392688   0.000000
    24  H    6.623957   5.283211   1.784911   0.000000
    25  H    7.524391   6.128124   1.768769   1.768384   0.000000
    26  H    8.293538   6.326276   3.093446   2.535291   2.490691
    27  H    7.679203   5.614373   2.531562   3.091330   2.486717
    28  H    4.791375   3.020618   2.770769   2.714536   4.047256
    29  H    8.387070   5.941002   4.722850   4.757477   4.992523
    30  H    7.681147   5.251491   5.967926   5.993661   6.770789
    31  O    6.252665   4.425769   7.386551   7.604723   8.709351
    32  H    7.016023   5.337862   8.237714   8.327347   9.497474
    33  H    6.261206   4.402929   7.586371   8.013392   8.974366
    34  C    8.444771   8.390764   9.272152   8.152693   9.915857
    35  H    7.678102   7.605506   7.830911   6.624161   8.359429
    36  H    7.802880   8.184541   9.795273   8.942542  10.690918
    37  H    9.950871   9.866075  10.487394   9.225939  10.966153
    38  C    8.771126   8.298040   9.323397   8.221065   9.970634
    39  H    9.835371   9.453528  10.904577   9.878431  11.621018
    40  H    9.831882   9.078269   9.381101   8.054218   9.739034
    41  C    6.844595   6.265838   7.807685   6.997221   8.724067
    42  H    6.257315   5.429559   6.326793   5.435726   7.169791
    43  H    6.003571   5.879341   8.057565   7.483743   9.179618
    44  C    7.165789   6.176609   8.037176   7.376650   9.006902
    45  O    6.483915   5.181476   7.316063   6.890691   8.407742
    46  N    8.443150   7.410729   9.217304   8.482579  10.092823
    47  H    8.873375   7.638928   9.533580   8.884366  10.412752
    48  H    9.090336   8.238218   9.918443   9.066166  10.724833
    49  Zn   5.139285   3.365429   5.857151   5.851382   7.163828
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761783   0.000000
    28  H    3.807600   3.847603   0.000000
    29  H    2.903769   2.852829   4.221781   0.000000
    30  H    4.957019   4.930817   4.248093   2.557851   0.000000
    31  O    7.550905   7.337246   5.016587   5.697622   3.345641
    32  H    8.211243   8.124888   5.775432   6.284424   3.797905
    33  H    7.895194   7.470512   5.438066   5.904669   3.654021
    34  C    9.466472  10.434088   7.051258   9.895847   8.833316
    35  H    8.181726   9.173230   5.935685   9.055533   8.415915
    36  H   10.444726  11.174269   7.500962  10.709455   9.414100
    37  H   10.419934  11.537925   8.353492  10.913221   9.907552
    38  C    9.125531  10.118458   6.888924   9.150716   7.867454
    39  H   10.672001  11.617713   8.360175  10.412029   8.849178
    40  H    8.686163   9.914842   7.160938   8.880116   7.906754
    41  C    7.978773   8.690352   5.197186   7.798764   6.372020
    42  H    6.503347   7.255975   3.818743   6.639809   5.620995
    43  H    8.719944   9.211587   5.476373   8.524377   6.998693
    44  C    7.928026   8.540236   5.298552   7.198570   5.404918
    45  O    7.288064   7.688671   4.557251   6.271363   4.317918
    46  N    8.804567   9.507898   6.502541   7.880307   5.960536
    47  H    8.949852   9.589343   6.833748   7.708062   5.618655
    48  H    9.484699  10.294293   7.238763   8.736119   6.918886
    49  Zn   6.248485   6.256086   3.222427   5.134448   3.344517
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977146   0.000000
    33  H    0.976632   1.615852   0.000000
    34  C    8.035209   7.961457   8.934715   0.000000
    35  H    8.070168   8.206366   8.923441   1.837077   0.000000
    36  H    7.985526   7.907302   8.800724   1.822272   2.995835
    37  H    9.274130   9.112566  10.203505   1.515023   2.842312
    38  C    7.134763   6.925165   8.083116   1.638023   2.910721
    39  H    7.723793   7.319097   8.653235   2.756162   4.439446
    40  H    7.865127   7.669591   8.835491   2.688198   3.340598
    41  C    5.324540   5.275473   6.233319   2.712836   3.129890
    42  H    5.243189   5.440041   6.108499   3.404205   2.903105
    43  H    5.350086   5.356219   6.150758   3.157207   3.610633
    44  C    4.181577   3.962998   5.135028   4.074539   4.588681
    45  O    2.925458   2.848882   3.881328   5.187454   5.394964
    46  N    4.786678   4.312464   5.734478   4.446555   5.323172
    47  H    4.453372   3.833947   5.366913   5.457275   6.289281
    48  H    5.793653   5.301030   6.734278   3.973953   5.134661
    49  Zn   2.063663   2.673587   2.780024   6.523969   6.253401
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.843111   0.000000
    38  C    2.827320   2.235911   0.000000
    39  H    3.249971   2.757088   1.724297   0.000000
    40  H    4.328741   2.606895   1.709953   2.794263   0.000000
    41  C    3.095851   3.997402   2.083391   3.248489   3.282320
    42  H    4.088799   4.699894   3.083179   4.586783   3.675140
    43  H    2.664134   4.570554   3.051784   3.839453   4.530316
    44  C    4.389245   5.156704   2.969957   3.664494   3.894400
    45  O    5.392640   6.367069   4.216969   4.965311   5.003020
    46  N    4.853755   5.205059   3.010136   3.150576   3.766118
    47  H    5.844864   6.156557   3.980852   3.972115   4.541938
    48  H    4.447805   4.504251   2.455014   2.212782   3.257959
    49  Zn   6.622779   7.851533   5.861320   6.825947   6.555936
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.569037   0.000000
    43  H    1.438580   2.438522   0.000000
    44  C    1.533383   2.376648   2.334355   0.000000
    45  O    2.489808   2.708273   2.947787   1.307822   0.000000
    46  N    2.479079   3.517074   3.311842   1.341359   2.279417
    47  H    3.414055   4.276004   4.169730   2.047706   2.488931
    48  H    2.661577   3.899238   3.504483   2.068958   3.217599
    49  Zn   3.903399   3.423159   4.017749   3.205169   1.990063
                   46         47         48         49
    46  N    0.000000
    47  H    1.019502   0.000000
    48  H    1.025909   1.762617   0.000000
    49  Zn   4.265079   4.347300   5.201029   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.151196   -4.465299    1.233046
      2          6           0        3.205338   -3.775676   -0.161788
      3          6           0        1.965145   -2.986785   -0.472913
      4          6           0        1.761887   -1.639180   -0.717033
      5          7           0        0.685404   -3.559528   -0.549678
      6          6           0       -0.234261   -2.588635   -0.818095
      7          7           0        0.388199   -1.395609   -0.920648
      8          6           0       -4.274531   -1.310183    3.050353
      9          6           0       -4.887879   -0.241339    2.120474
     10          6           0       -3.951091    0.212855    1.030266
     11          6           0       -2.637399   -0.111572    0.725799
     12          7           0       -4.322654    1.143037    0.046215
     13          6           0       -3.276599    1.354900   -0.802829
     14          7           0       -2.223648    0.605651   -0.418857
     15          1           0        3.002907   -3.731738    2.038170
     16          1           0        4.091285   -4.993573    1.423880
     17          1           0        2.344424   -5.212132    1.294399
     18          1           0        4.063121   -3.090731   -0.199700
     19          1           0        3.378411   -4.529073   -0.946537
     20          1           0        2.499222   -0.853751   -0.765809
     21          1           0        0.476784   -4.544635   -0.417978
     22          1           0       -1.293295   -2.769207   -0.920884
     23          1           0       -4.000182   -2.215302    2.494034
     24          1           0       -3.385390   -0.928886    3.567844
     25          1           0       -5.003060   -1.599356    3.814408
     26          1           0       -5.196334    0.628713    2.718097
     27          1           0       -5.802726   -0.644474    1.662085
     28          1           0       -1.979804   -0.784303    1.250059
     29          1           0       -5.233233    1.585842   -0.023146
     30          1           0       -3.305678    2.026955   -1.645660
     31          8           0       -0.589784    0.922965   -3.257627
     32          1           0       -0.079429    1.674185   -3.618208
     33          1           0       -1.003837    0.395847   -3.967920
     34          6           0        4.130658    2.197407    3.118720
     35          1           0        2.855725    1.241722    4.033085
     36          1           0        5.227216    1.059255    2.211612
     37          1           0        4.803863    3.307110    3.900161
     38          6           0        3.506439    3.298705    2.079194
     39          1           0        4.777932    4.137596    1.271253
     40          1           0        2.615180    4.415449    3.018597
     41          6           0        2.496096    1.843548    0.982727
     42          1           0        1.183734    1.314748    1.660927
     43          1           0        3.231371    0.713381    0.481125
     44          6           0        1.905355    2.476015   -0.283083
     45          8           0        0.957753    1.897444   -0.974246
     46          7           0        2.334288    3.687922   -0.665890
     47          1           0        1.891693    4.153286   -1.457679
     48          1           0        3.116101    4.151118   -0.189753
     49         30           0       -0.380434    0.452327   -1.259283
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1965637      0.1510299      0.1203180
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1890.0627331003 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12283 LenP2D=   46928.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000456   -0.000315   -0.002103 Ang=  -0.25 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.44655590     A.U. after   11 cycles
            NFock= 11  Conv=0.45D-08     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12283 LenP2D=   46928.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001399462   -0.000146246    0.001534539
      3        6          -0.000150117    0.000683351   -0.001266111
      4        6           0.000360869    0.001286080    0.000504753
      5        7           0.000261874    0.000040085    0.000512159
      6        6           0.000375797   -0.000444941    0.000741176
      7        7          -0.001907391   -0.000224040   -0.001461732
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000466750    0.000335149   -0.000510062
     10        6          -0.001251236   -0.000100930    0.000569921
     11        6           0.001161509   -0.000243959    0.000016015
     12        7          -0.000401773    0.000183480   -0.000712950
     13        6           0.000416661   -0.001036726   -0.000425474
     14        7           0.000491362    0.001140162    0.001152142
     15        1          -0.000781423    0.001302423   -0.001423687
     16        1           0.000017860   -0.000280745   -0.000233549
     17        1          -0.000754024   -0.001766361   -0.000517060
     18        1           0.000875688    0.001588419    0.000327732
     19        1           0.000890777   -0.000753477    0.001494864
     20        1           0.000542707    0.001382150   -0.000226511
     21        1          -0.000132394   -0.000868551   -0.000346522
     22        1          -0.000484807   -0.000324064   -0.000255732
     23        1           0.000012813   -0.000051728    0.000126956
     24        1           0.000001668    0.000198617    0.000047137
     25        1          -0.000067156   -0.000115193   -0.000152739
     26        1          -0.000082800    0.000004999   -0.000038101
     27        1           0.000169937   -0.000233000   -0.000093291
     28        1          -0.000172284    0.000152259    0.000157038
     29        1          -0.000068288   -0.000041359   -0.000077806
     30        1           0.000171943   -0.000027207    0.000074030
     31        8          -0.001083285    0.000190553   -0.000274983
     32        1           0.000038846   -0.000055453   -0.000140141
     33        1           0.000336931   -0.000171672    0.000112944
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.046607553   -0.051823265   -0.042776683
     36        1           0.063907825   -0.040483128    0.031072105
     37        1           0.000467170    0.086887338   -0.014813603
     38        6          -0.007846378    0.027038566    0.022554969
     39        1           0.051301003    0.051223695    0.037909028
     40        1          -0.058233625    0.048371195   -0.039410397
     41        6           0.014092994    0.032340931    0.000379164
     42        1          -0.072054988   -0.046250824   -0.030828094
     43        1           0.062115418   -0.061443335    0.026254642
     44        6           0.009330772    0.007152689    0.002121659
     45        8          -0.005385353   -0.005153138    0.003107937
     46        7          -0.004461330   -0.004209278   -0.001710248
     47        1          -0.003521685    0.000167863    0.002117957
     48        1           0.007414884    0.007133646   -0.001672044
     49       30           0.000656844   -0.001839338    0.002268180
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.086887338 RMS     0.019290278

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.090496920 RMS     0.015919116
 Search for a local minimum.
 Step number  87 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   87   64
 ITU=  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1
 ITU=  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU= -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01291066 RMS(Int)=  0.00005990
 Iteration  2 RMS(Cart)=  0.00026504 RMS(Int)=  0.00001882
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00001882
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00121   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00100   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00050   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00035   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00045   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00041   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.00895   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.04926   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.00512   0.00000   0.00000   0.00000   4.72044
    R1        2.94220  -0.00307   0.00000  -0.00167  -0.00167   2.94052
    R2        2.07726  -0.00206   0.00000  -0.00114  -0.00114   2.07612
    R3        2.06945  -0.00014   0.00000  -0.00008  -0.00007   2.06938
    R4        2.08076  -0.00195   0.00000  -0.00108  -0.00108   2.07968
    R5        2.83914  -0.00003   0.00000  -0.00001  -0.00002   2.83912
    R6        2.07559  -0.00183   0.00000  -0.00101  -0.00101   2.07458
    R7        2.08161  -0.00175   0.00000  -0.00097  -0.00097   2.08064
    R8        2.61640  -0.00138   0.00000  -0.00064  -0.00064   2.61576
    R9        2.65348  -0.00047   0.00000  -0.00032  -0.00032   2.65316
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   R11        2.03788  -0.00143   0.00000  -0.00079  -0.00079   2.03708
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   R13        1.91908  -0.00092   0.00000  -0.00051  -0.00051   1.91857
   R14        2.55028  -0.00053   0.00000  -0.00029  -0.00029   2.54999
   R15        2.03944  -0.00054   0.00000  -0.00030  -0.00030   2.03914
   R16        3.83588   0.00059   0.00000   0.00038   0.00038   3.83626
   R17        2.91735  -0.00027   0.00000  -0.00015  -0.00015   2.91720
   R18        2.07354  -0.00009   0.00000  -0.00005  -0.00005   2.07349
   R19        2.07333  -0.00011   0.00000  -0.00006  -0.00006   2.07327
   R20        2.06850  -0.00019   0.00000  -0.00010  -0.00011   2.06839
   R21        2.84867  -0.00133   0.00000  -0.00068  -0.00067   2.84800
   R22        2.07809  -0.00006   0.00000  -0.00004  -0.00004   2.07805
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   R27        2.03516   0.00027   0.00000   0.00015   0.00015   2.03531
   R28        2.57724  -0.00090   0.00000  -0.00054  -0.00054   2.57670
   R29        1.91790  -0.00005   0.00000  -0.00002  -0.00002   1.91788
   R30        2.54764   0.00035   0.00000   0.00019   0.00019   2.54783
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   R37        3.44359  -0.08167   0.00000  -0.04512  -0.04512   3.39847
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   A20        2.18439  -0.00010   0.00000  -0.00006  -0.00006   2.18433
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   A23        2.16673   0.00016   0.00000   0.00006   0.00006   2.16679
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   A31        1.89989  -0.00016   0.00000  -0.00009  -0.00009   1.89980
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   A36        1.90472   0.00046   0.00000   0.00018   0.00018   1.90489
   A37        1.90600   0.00020   0.00000   0.00006   0.00006   1.90606
   A38        1.90280   0.00022   0.00000   0.00008   0.00008   1.90288
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   A49        1.91284  -0.00070   0.00000  -0.00035  -0.00035   1.91249
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   A52        1.85894   0.00071   0.00000   0.00037   0.00037   1.85931
   A53        2.16831   0.00027   0.00000   0.00035   0.00035   2.16866
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   D86        0.86292   0.00034   0.00000   0.00001   0.00001   0.86293
   D87       -1.26514  -0.00044   0.00000  -0.00008  -0.00007  -1.26521
   D88        2.88681   0.00064   0.00000   0.00037   0.00036   2.88717
   D89       -3.13967   0.00107   0.00000   0.00056   0.00060  -3.13907
   D90        1.08249   0.00307   0.00000   0.00173   0.00175   1.08424
   D91       -1.04688   0.00433   0.00000   0.00239   0.00239  -1.04449
   D92       -0.98763  -0.00419   0.00000  -0.00234  -0.00238  -0.99001
   D93       -3.04866  -0.00219   0.00000  -0.00117  -0.00123  -3.04989
   D94        1.10516  -0.00093   0.00000  -0.00052  -0.00059   1.10457
   D95        1.07864  -0.00239   0.00000  -0.00135  -0.00130   1.07734
   D96       -0.98239  -0.00039   0.00000  -0.00018  -0.00015  -0.98254
   D97       -3.11176   0.00087   0.00000   0.00048   0.00050  -3.11126
   D98        1.34623  -0.00611   0.00000  -0.00329  -0.00328   1.34294
   D99       -0.92552   0.01075   0.00000   0.00592   0.00589  -0.91963
   D100      -2.99498   0.00266   0.00000   0.00156   0.00156  -2.99342
   D101      -2.94358  -0.00064   0.00000  -0.00026  -0.00027  -2.94385
   D102       1.06785   0.01623   0.00000   0.00895   0.00891   1.07676
   D103      -1.00160   0.00814   0.00000   0.00458   0.00458  -0.99703
   D104      -0.59330  -0.01905   0.00000  -0.01052  -0.01048  -0.60378
   D105      -2.86505  -0.00219   0.00000  -0.00131  -0.00130  -2.86636
   D106       1.34868  -0.01028   0.00000  -0.00568  -0.00564   1.34304
   D107      -2.83639  -0.00372   0.00000  -0.00208  -0.00208  -2.83846
   D108       0.25648  -0.00143   0.00000  -0.00085  -0.00085   0.25563
   D109      -0.73314  -0.00408   0.00000  -0.00226  -0.00225  -0.73539
   D110       2.35973  -0.00179   0.00000  -0.00104  -0.00103   2.35870
   D111       1.21618   0.00290   0.00000   0.00165   0.00164   1.21781
   D112      -1.97414   0.00520   0.00000   0.00287   0.00286  -1.97128
   D113      -0.67737   0.00060   0.00000   0.00025   0.00026  -0.67712
   D114       1.46860   0.00032   0.00000   0.00043   0.00044   1.46903
   D115      -2.76307   0.00052   0.00000   0.00026   0.00027  -2.76280
   D116       2.56133   0.00026   0.00000  -0.00002  -0.00002   2.56131
   D117      -1.57588  -0.00003   0.00000   0.00015   0.00015  -1.57573
   D118       0.47564   0.00018   0.00000  -0.00001  -0.00002   0.47562
   D119      -3.04853  -0.00266   0.00000  -0.00147  -0.00147  -3.04999
   D120       0.11678  -0.00347   0.00000  -0.00192  -0.00192   0.11487
   D121       0.04606  -0.00053   0.00000  -0.00029  -0.00029   0.04576
   D122      -3.07182  -0.00134   0.00000  -0.00074  -0.00074  -3.07256
         Item               Value     Threshold  Converged?
 Maximum Force            0.090497     0.000450     NO 
 RMS     Force            0.015886     0.000300     NO 
 Maximum Displacement     0.097949     0.001800     NO 
 RMS     Displacement     0.012789     0.001200     NO 
 Predicted change in Energy=-6.099540D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.075419    2.868986    0.334726
      3          6           0       -2.705425    2.551489   -0.193966
      4          6           0       -2.155607    1.385556   -0.698258
      5          7           0       -1.659469    3.486927   -0.240082
      6          6           0       -0.538116    2.893921   -0.741480
      7          7           0       -0.802183    1.601861   -1.027350
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.894793    1.616178    1.413994
     10          6           0        4.008600    1.082412    0.318047
     11          6           0        2.631548    1.041062    0.161429
     12          7           0        4.515241    0.477823   -0.843731
     13          6           0        3.483465    0.100251   -1.651252
     14          7           0        2.311737    0.426298   -1.069418
     15          1           0       -3.620117    2.533307    2.469373
     16          1           0       -5.085797    3.490043    2.171021
     17          1           0       -3.500832    4.242237    1.978867
     18          1           0       -4.700191    1.973439    0.221321
     19          1           0       -4.544356    3.651243   -0.282068
     20          1           0       -2.638950    0.433737   -0.848122
     21          1           0       -1.726653    4.454230    0.060866
     22          1           0        0.406603    3.398453   -0.873144
     23          1           0        3.529282    3.144414    2.203802
     24          1           0        3.433600    1.577856    3.053671
     25          1           0        4.809814    2.655413    3.321579
     26          1           0        5.504672    0.795255    1.818200
     27          1           0        5.598185    2.344019    0.983805
     28          1           0        1.873787    1.391461    0.841897
     29          1           0        5.500136    0.346745   -1.050650
     30          1           0        3.606490   -0.387414   -2.605137
     31          8           0        0.524110    0.092297   -3.812141
     32          1           0        0.211863   -0.709590   -4.275120
     33          1           0        0.686705    0.826575   -4.435138
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.855486   -2.431901    3.491852
     36          1           0       -4.339927   -2.682540    1.914109
     37          1           0       -3.116371   -4.892007    3.104813
     38          6           0       -2.087654   -4.202310    1.235383
     39          1           0       -3.135968   -5.227477    0.374308
     40          1           0       -0.825309   -5.113382    1.880434
     41          6           0       -1.662029   -2.380671    0.360572
     42          1           0       -0.506662   -1.611072    1.033173
     43          1           0       -2.724839   -1.479584    0.130888
     44          6           0       -1.064184   -2.594744   -1.033899
     45          8           0       -0.409236   -1.656431   -1.661183
     46          7           0       -1.169846   -3.801451   -1.608542
     47          1           0       -0.708122   -3.979609   -2.498700
     48          1           0       -1.724543   -4.546122   -1.179213
     49         30           0        0.418348    0.150505   -1.751935
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.556058   0.000000
     3  C    2.549335   1.502398   0.000000
     4  C    3.702614   2.636910   1.384200   0.000000
     5  N    3.174884   2.559115   1.403993   2.207224   0.000000
     6  C    4.380602   3.697479   2.261473   2.212083   1.363998
     7  N    4.657000   3.764961   2.284437   1.409556   2.215447
     8  C    8.270355   8.505193   7.358580   7.122626   6.527455
     9  C    9.124587   9.121351   7.824555   7.363623   7.013845
    10  C    8.506865   8.279099   6.891914   6.254776   6.182250
    11  C    7.260759   6.953757   5.557965   4.875920   4.955431
    12  N    9.418858   8.994768   7.540577   6.733896   6.895371
    13  C    8.906494   8.291364   6.814295   5.861684   6.317495
    14  N    7.571060   6.980981   5.518584   4.584223   5.081902
    15  H    1.098634   2.208325   2.816091   3.673691   3.477741
    16  H    1.095068   2.185991   3.484281   4.609516   4.189648
    17  H    1.100521   2.217920   2.865746   4.139717   2.980746
    18  H    2.183496   1.097818   2.117946   2.768779   3.427758
    19  H    2.191163   1.101028   2.144502   3.318535   2.889868
    20  H    4.176681   3.064802   2.217479   1.077979   3.263597
    21  H    3.144824   2.846875   2.154844   3.190145   1.015262
    22  H    5.222192   4.672024   3.295960   3.263014   2.162695
    23  H    7.602435   7.835865   6.706148   6.620687   5.745696
    24  H    7.789806   8.089811   7.013040   6.734477   6.358672
    25  H    9.020427   9.376260   8.297510   8.141788   7.431585
    26  H    9.891184   9.913587   8.633590   8.084609   7.925058
    27  H    9.744819   9.709558   8.389287   7.991826   7.448334
    28  H    6.314926   6.150882   4.836100   4.313714   4.248006
    29  H   10.415748   9.998611   8.539675   7.733933   7.859880
    30  H    9.597409   8.846392   7.368254   6.323083   6.952289
    31  O    7.948509   6.786912   5.437712   4.306933   5.389911
    32  H    8.464552   7.241386   5.983396   4.773730   6.115078
    33  H    8.241898   7.042788   5.698194   4.728157   5.493678
    34  C    6.993337   6.880522   6.672909   5.925882   7.650275
    35  H    6.370439   6.557054   6.256343   5.676273   6.999877
    36  H    5.997358   5.777877   5.874575   5.305197   7.063124
    37  H    8.352350   8.296154   8.152083   7.402311   9.138787
    38  C    7.787819   7.400380   6.930980   5.913361   7.841219
    39  H    8.707459   8.150880   7.811569   6.770798   8.859930
    40  H    9.021918   8.756177   8.160161   7.117271   8.897063
    41  C    6.345908   5.777890   5.071725   3.943248   5.898262
    42  H    6.121024   5.770162   4.864910   3.833622   5.379567
    43  H    5.252198   4.558034   4.044188   3.036533   5.093021
    44  C    7.212138   6.386941   5.466523   4.140851   6.162081
    45  O    7.082223   6.156618   5.013163   3.637406   5.480579
    46  N    8.409088   7.530828   6.687218   5.357741   7.431882
    47  H    9.114352   8.140654   7.208069   5.841387   7.858472
    48  H    8.728589   7.924800   7.232491   5.966736   8.088021
    49  Zn   6.546404   5.651392   4.236738   3.043162   4.211263
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349397   0.000000
     8  C    5.736918   6.124523   0.000000
     9  C    5.982909   6.198056   1.543717   0.000000
    10  C    5.007673   5.022306   2.549850   1.507098   0.000000
    11  C    3.780886   3.676710   3.084133   2.649897   1.386547
    12  N    5.602178   5.438030   3.878380   2.556802   1.404258
    13  C    4.980501   4.583761   4.789284   3.699408   2.262421
    14  N    3.783962   3.328695   4.460714   3.775623   2.287988
    15  H    4.465238   4.586438   7.736616   8.628942   8.057954
    16  H    5.433179   5.669582   9.284439  10.183155   9.588444
    17  H    4.242162   4.826141   7.881616   8.814862   8.314710
    18  H    4.370028   4.109953   9.123429   9.675423   8.754789
    19  H    4.102994   4.331198   9.213516   9.803859   8.950536
    20  H    3.236878   2.184113   7.787557   7.954408   6.780166
    21  H    2.119185   3.189806   6.711800   7.330010   6.657960
    22  H    1.079065   2.170872   5.174280   5.343347   4.444926
    23  H    5.028037   5.619733   1.097242   2.196343   2.835079
    24  H    5.648869   5.881935   1.097128   2.196610   2.838966
    25  H    6.720542   7.177581   1.094547   2.173963   3.483889
    26  H    6.889967   6.965931   2.172429   1.099659   2.138025
    27  H    6.397905   6.749834   2.169356   1.099808   2.135806
    28  H    3.252959   3.270958   2.962089   3.082900   2.219765
    29  H    6.560806   6.426125   4.330158   2.837670   2.153884
    30  H    5.605188   5.087536   5.841073   4.671993   3.296526
    31  O    4.290266   3.434079   7.637597   6.981230   5.493674
    32  H    5.102389   4.113284   8.423257   7.726904   6.222834
    33  H    4.406496   3.798799   7.927194   7.248711   5.804584
    34  C    7.584016   6.580102   9.107967   9.396747   8.582122
    35  H    6.929715   6.148486   7.664261   8.140682   7.537304
    36  H    7.252781   6.286804   9.826084  10.198487   9.296245
    37  H    9.058810   8.037447  10.201959  10.459162   9.706954
    38  C    7.527653   6.360881   9.072417   9.090724   8.119982
    39  H    8.599472   7.351942  10.667244  10.602342   9.532193
    40  H    8.430529   7.317802   8.922311   8.844439   8.012215
    41  C    5.504454   4.304210   7.744482   7.750897   6.644606
    42  H    4.842040   3.828319   6.234349   6.303640   5.306021
    43  H    4.966924   3.812273   8.175857   8.323995   7.206807
    44  C    5.521567   4.204781   7.972574   7.696327   6.409554
    45  O    4.644154   3.342547   7.337310   6.949777   5.562004
    46  N    6.780773   5.446902   9.075723   8.675613   7.374291
    47  H    7.096628   5.772913   9.387477   8.832590   7.470313
    48  H    7.546751   6.218642   9.734507   9.408202   8.172583
    49  Zn   3.076064   2.030062   6.068508   5.675373   4.247727
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208141   0.000000
    13  C    2.212850   1.363530   0.000000
    14  N    1.412515   2.215631   1.348252   0.000000
    15  H    6.829107   9.021403   8.565056   7.221455   0.000000
    16  H    8.342265  10.504386   9.976608   8.637736   1.775550
    17  H    7.152390   9.294907   8.894618   7.592061   1.781928
    18  H    7.391029   9.396562   8.601603   7.295669   2.556120
    19  H    7.648747   9.615735   8.884263   7.617493   3.110374
    20  H    5.400572   7.154328   6.183865   4.955635   4.046808
    21  H    5.536582   7.455961   7.002414   5.814668   3.616083
    22  H    3.402648   5.041017   4.577190   3.535783   5.304279
    23  H    3.066154   4.167767   4.912278   4.425442   7.180382
    24  H    3.049015   4.191630   4.931745   4.425441   7.142073
    25  H    4.163835   4.709404   5.746052   5.521793   8.473777
    26  H    3.325681   2.857554   4.074974   4.320799   9.311639
    27  H    3.342894   2.827604   4.055869   4.323670   9.339156
    28  H    1.077041   3.263948   3.236368   2.185512   5.842557
    29  H    3.190613   1.014897   2.118595   3.189447  10.017516
    30  H    3.262659   2.162640   1.078354   2.167244   9.300812
    31  O    4.596816   4.988910   3.664326   3.290851   7.911420
    32  H    5.348143   5.630581   4.271288   3.997029   8.407654
    33  H    4.995683   5.260943   4.012409   3.758859   8.314681
    34  C    7.543789   9.058924   8.427402   7.448798   6.130388
    35  H    6.579260   8.237107   7.833755   6.807366   5.367743
    36  H    8.095588   9.798345   9.036657   7.925335   5.294478
    37  H    8.769457  10.132500   9.544665   8.670232   7.469459
    38  C    7.135629   8.356110   7.608026   6.789018   7.017101
    39  H    8.520806   9.621593   8.735242   7.982919   8.053164
    40  H    7.265123   8.197811   7.630223   7.016462   8.162698
    41  C    5.493880   6.912307   6.056279   5.070972   5.694587
    42  H    4.200252   5.753760   5.104496   4.063882   5.378861
    43  H    5.919922   7.563074   6.649432   5.517266   4.730045
    44  C    5.320370   6.372348   5.322146   4.530431   6.715847
    45  O    4.454744   5.428972   4.270731   3.477303   6.702622
    46  N    6.405726   7.156628   6.072759   5.503266   7.922271
    47  H    6.590661   7.063365   5.910399   5.529413   8.693649
    48  H    7.210373   8.017947   6.995351   6.405355   8.186799
    49  Zn   3.058154   4.209097   3.067181   2.031455   6.309230
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764889   0.000000
    18  H    2.500022   3.110445   0.000000
    19  H    2.517298   2.559305   1.758611   0.000000
    20  H    4.944015   4.820724   2.786235   3.781975   0.000000
    21  H    4.082433   2.621332   3.875822   2.949888   4.221718
    22  H    6.280270   4.910600   5.413674   4.992522   4.250360
    23  H    8.622072   7.118871   8.545504   8.462863   7.396559
    24  H    8.775856   7.506030   8.621905   8.892349   7.308136
    25  H    9.997175   8.566664  10.025810  10.073651   8.820789
    26  H   10.933636   9.643994  10.396027  10.656020   8.576628
    27  H   10.810658   9.348021  10.333212  10.304485   8.651909
    28  H    7.389616   6.189197   6.628800   6.896555   4.913063
    29  H   11.503107  10.265002  10.407243  10.601993   8.142070
    30  H   10.649047   9.641618   9.086443   9.388488   6.539641
    31  O    8.877723   8.182783   6.863004   7.128595   4.348211
    32  H    9.341031   8.798696   7.179478   7.588344   4.602027
    33  H    9.168270   8.386994   7.212250   7.251947   4.907238
    34  C    7.387212   7.836219   6.247667   7.898803   5.209484
    35  H    6.873785   7.038495   6.180270   7.647034   5.259380
    36  H    6.222789   6.975730   4.967239   6.706847   4.498269
    37  H    8.660794   9.211405   7.612973   9.300389   6.649600
    38  C    8.308825   8.594197   6.781855   8.367577   5.112520
    39  H    9.111814   9.611619   7.370440   9.013660   5.812978
    40  H    9.604953   9.731173   8.245629   9.763523   6.442425
    41  C    7.033149   7.061373   5.311129   6.716010   3.214997
    42  H    6.948708   6.642335   5.576155   6.762011   3.502452
    43  H    5.868002   6.062708   3.979140   5.459538   2.150961
    44  C    7.966775   7.858646   5.971969   7.189520   3.418494
    45  O    7.939912   7.589612   5.927231   6.868230   3.162514
    46  N    9.098662   9.110649   7.011497   8.287913   4.546793
    47  H    9.836972   9.769677   7.666414   8.823834   5.092163
    48  H    9.332847   9.505994   7.302099   8.715102   5.073929
    49  Zn   7.539079   6.783887   5.780680   6.248529   3.200651
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556917   0.000000
    23  H    5.825173   4.391270   0.000000
    24  H    6.622584   5.281776   1.784807   0.000000
    25  H    7.522858   6.126669   1.768703   1.768296   0.000000
    26  H    8.292671   6.325368   3.093445   2.535388   2.490616
    27  H    7.678416   5.613610   2.531676   3.091404   2.486702
    28  H    4.791005   3.020267   2.769169   2.712878   4.045573
    29  H    8.386500   5.940413   4.722571   4.757274   4.992282
    30  H    7.680592   5.250891   5.967048   5.992852   6.769989
    31  O    6.252405   4.425175   7.384988   7.603381   8.707858
    32  H    7.015957   5.337357   8.236203   8.326054   9.496012
    33  H    6.260848   4.402364   7.584730   8.011998   8.972811
    34  C    8.447669   8.394036   9.272503   8.152201   9.915150
    35  H    7.694612   7.626485   7.858122   6.651660   8.386655
    36  H    7.822863   8.202244   9.796007   8.937409  10.686087
    37  H    9.927188   9.847193  10.467119   9.206729  10.946914
    38  C    8.743311   8.272775   9.298503   8.197605   9.947645
    39  H    9.788762   9.408114  10.856388   9.831111  11.574187
    40  H    9.780718   9.030567   9.341211   8.017945   9.704931
    41  C    6.841774   6.260956   7.802164   6.992006   8.718627
    42  H    6.262719   5.437227   6.346169   5.456861   7.190592
    43  H    6.017593   5.882963   8.049370   7.471076   9.167863
    44  C    7.164175   6.173125   8.032470   7.372169   9.002122
    45  O    6.483919   5.180584   7.314242   6.888965   8.405855
    46  N    8.441162   7.407065   9.211993   8.477316  10.087295
    47  H    8.872340   7.636808   9.529995   8.880771  10.408976
    48  H    9.085380   8.231144   9.909178   9.056867  10.715272
    49  Zn   5.139000   3.364755   5.855702   5.850036   7.162407
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761712   0.000000
    28  H    3.806831   3.846902   0.000000
    29  H    2.903701   2.852670   4.221797   0.000000
    30  H    4.956582   4.930322   4.248375   2.557599   0.000000
    31  O    7.549894   7.336048   5.016924   5.696615   3.344855
    32  H    8.210173   8.123626   5.775835   6.283222   3.796859
    33  H    7.894176   7.469285   5.438322   5.903737   3.653467
    34  C    9.467176  10.435452   7.053934   9.898664   8.837580
    35  H    8.208994   9.200920   5.962200   9.080770   8.437203
    36  H   10.441283  11.175770   7.507153  10.714158   9.425324
    37  H   10.407819  11.523985   8.336931  10.906722   9.904128
    38  C    9.108169  10.099002   6.865720   9.137527   7.856609
    39  H   10.631029  11.575166   8.314241  10.377126   8.818392
    40  H    8.659360   9.883221   7.118753   8.855252   7.880099
    41  C    7.973255   8.684574   5.192556   7.792750   6.365987
    42  H    6.522485   7.274225   3.836447   6.652593   5.626070
    43  H    8.703262   9.198921   5.467704   8.507745   6.983151
    44  C    7.923158   8.535203   5.295291   7.193257   5.399657
    45  O    7.286369   7.686916   4.557109   6.269461   4.315960
    46  N    8.798946   9.502279   6.498821   7.874480   5.955018
    47  H    8.946159   9.585699   6.831853   7.704326   5.615253
    48  H    9.475038  10.284699   7.231026   8.726549   6.909995
    49  Zn   6.247580   6.255117   3.222768   5.133700   3.343884
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977175   0.000000
    33  H    0.976589   1.615824   0.000000
    34  C    8.041839   7.968682   8.941211   0.000000
    35  H    8.085937   8.219863   8.939663   1.813176   0.000000
    36  H    8.009277   7.932079   8.825749   1.798393   2.953733
    37  H    9.270418   9.112253  10.198844   1.490301   2.791371
    38  C    7.123375   6.917551   8.071033   1.625289   2.877483
    39  H    7.695617   7.296332   8.625262   2.717341   4.378808
    40  H    7.831056   7.639369   8.800894   2.651907   3.293672
    41  C    5.320367   5.271966   6.229110   2.723698   3.137670
    42  H    5.238419   5.432028   6.104808   3.396351   2.922018
    43  H    5.345462   5.350703   6.148626   3.149756   3.599829
    44  C    4.178696   3.960760   5.132199   4.084075   4.597293
    45  O    2.925031   2.848674   3.880881   5.194759   5.408028
    46  N    4.783995   4.310378   5.731933   4.454544   5.325391
    47  H    4.452408   3.833414   5.366073   5.464186   6.292739
    48  H    5.788236   5.296535   6.729118   3.979972   5.128931
    49  Zn   2.063741   2.673736   2.780048   6.529522   6.271877
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.792241   0.000000
    38  C    2.800554   2.242478   0.000000
    39  H    3.208926   2.751105   1.700405   0.000000
    40  H    4.273484   2.607120   1.685128   2.760539   0.000000
    41  C    3.110585   3.994093   2.065144   3.205774   3.236942
    42  H    4.076519   4.676195   3.042193   4.519484   3.617397
    43  H    2.689886   4.543364   3.006519   3.778225   4.457984
    44  C    4.407827   5.159246   2.963343   3.634091   3.859266
    45  O    5.411648   6.364923   4.205792   4.932612   4.966556
    46  N    4.869337   5.214785   3.015124   3.135423   3.743371
    47  H    5.860484   6.166967   3.986989   3.963053   4.525040
    48  H    4.458902   4.517710   2.465833   2.206761   3.239112
    49  Zn   6.641325   7.842778   5.843896   6.787986   6.515312
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.542579   0.000000
    43  H    1.412189   2.398274   0.000000
    44  C    1.532251   2.356105   2.314754   0.000000
    45  O    2.486263   2.696498   2.933396   1.304942   0.000000
    46  N    2.477553   3.495173   3.291609   1.340716   2.276491
    47  H    3.412034   4.257309   4.151145   2.047015   2.487554
    48  H    2.657823   3.872003   3.481467   2.065203   3.211330
    49  Zn   3.898398   3.422810   4.010217   3.201542   1.989510
                   46         47         48         49
    46  N    0.000000
    47  H    1.018484   0.000000
    48  H    1.023008   1.759288   0.000000
    49  Zn   4.261558   4.345622   5.194064   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.170424   -4.451253    1.227614
      2          6           0        3.220126   -3.762341   -0.166748
      3          6           0        1.976416   -2.978546   -0.476672
      4          6           0        1.768094   -1.631981   -0.720342
      5          7           0        0.698688   -3.555512   -0.552290
      6          6           0       -0.224443   -2.587617   -0.819680
      7          7           0        0.393788   -1.392579   -0.922376
      8          6           0       -4.266291   -1.325755    3.051160
      9          6           0       -4.884373   -0.258696    2.122492
     10          6           0       -3.950016    0.199333    1.032295
     11          6           0       -2.635736   -0.120334    0.727342
     12          7           0       -4.325528    1.128720    0.048848
     13          6           0       -3.280894    1.344701   -0.800450
     14          7           0       -2.225267    0.598754   -0.417048
     15          1           0        3.020176   -3.718258    2.032065
     16          1           0        4.112897   -4.975546    1.417439
     17          1           0        2.367094   -5.200863    1.290016
     18          1           0        4.074753   -3.074366   -0.205572
     19          1           0        3.395310   -4.514969   -0.951047
     20          1           0        2.502458   -0.844378   -0.769620
     21          1           0        0.493625   -4.541089   -0.420596
     22          1           0       -1.282829   -2.771578   -0.921462
     23          1           0       -3.988958   -2.229493    2.494129
     24          1           0       -3.378205   -0.941564    3.568260
     25          1           0       -4.993153   -1.618082    3.815522
     26          1           0       -5.195641    0.609863    2.720795
     27          1           0       -5.798060   -0.664833    1.664447
     28          1           0       -1.975521   -0.791062    1.251035
     29          1           0       -5.237704    1.568301   -0.019844
     30          1           0       -3.312741    2.017030   -1.642950
     31          8           0       -0.594921    0.923485   -3.257157
     32          1           0       -0.087807    1.676881   -3.617851
     33          1           0       -1.007447    0.395078   -3.967322
     34          6           0        4.126298    2.211786    3.124187
     35          1           0        2.881272    1.259582    4.035683
     36          1           0        5.223644    1.091236    2.244177
     37          1           0        4.790425    3.291920    3.907284
     38          6           0        3.487938    3.283058    2.081864
     39          1           0        4.737735    4.113815    1.282347
     40          1           0        2.597063    4.375117    3.005663
     41          6           0        2.485386    1.852715    0.980124
     42          1           0        1.197865    1.327933    1.648287
     43          1           0        3.215201    0.748417    0.488012
     44          6           0        1.892157    2.483923   -0.283778
     45          8           0        0.949608    1.903020   -0.974450
     46          7           0        2.315975    3.697386   -0.665099
     47          1           0        1.873347    4.161936   -1.456038
     48          1           0        3.092970    4.161410   -0.188120
     49         30           0       -0.382312    0.452806   -1.259086
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1967834      0.1510811      0.1204765
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1891.1601443519 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12284 LenP2D=   46943.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998   -0.000550   -0.000194   -0.001769 Ang=  -0.21 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.48291603     A.U. after   10 cycles
            NFock= 10  Conv=0.10D-07     -V/T= 1.9615
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12284 LenP2D=   46943.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.001123005   -0.000154010    0.001390596
      3        6          -0.000276450    0.000759718   -0.001228272
      4        6           0.000308679    0.000922531    0.000510448
      5        7           0.000317656   -0.000057430    0.000450409
      6        6           0.000429157   -0.000292008    0.000812505
      7        7          -0.001770939   -0.000255298   -0.001536740
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000385267    0.000367739   -0.000433171
     10        6          -0.000867949   -0.000122694    0.000545234
     11        6           0.000876794   -0.000225279    0.000008588
     12        7          -0.000274510    0.000248593   -0.000570062
     13        6           0.000232086   -0.001011232   -0.000410069
     14        7           0.000282884    0.000967058    0.000878940
     15        1          -0.000642436    0.001051111   -0.001154270
     16        1           0.000009380   -0.000262397   -0.000192987
     17        1          -0.000591991   -0.001451360   -0.000424320
     18        1           0.000708755    0.001294422    0.000239980
     19        1           0.000763885   -0.000538743    0.001288258
     20        1           0.000354874    0.001107027   -0.000242336
     21        1          -0.000122263   -0.000628275   -0.000290397
     22        1          -0.000391869   -0.000250131   -0.000261574
     23        1           0.000011023   -0.000033488    0.000113920
     24        1          -0.000002205    0.000174171    0.000054178
     25        1          -0.000056793   -0.000094646   -0.000117615
     26        1          -0.000075141    0.000002646   -0.000017751
     27        1           0.000169158   -0.000220052   -0.000080395
     28        1          -0.000128204    0.000129898    0.000116343
     29        1          -0.000046966   -0.000033121   -0.000059371
     30        1           0.000146137   -0.000028149    0.000067068
     31        8          -0.001108408    0.000119519   -0.000234183
     32        1           0.000055622   -0.000024036   -0.000149615
     33        1           0.000344669   -0.000135026    0.000083479
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.047200734   -0.052586973   -0.044202324
     36        1           0.065744276   -0.040942075    0.030778430
     37        1           0.001542766    0.087183116   -0.016953905
     38        6          -0.005789251    0.023400420    0.019154717
     39        1           0.052506653    0.051654626    0.038547163
     40        1          -0.059537946    0.048573517   -0.040241148
     41        6           0.013668814    0.031210894    0.003817986
     42        1          -0.072586282   -0.046421260   -0.030713796
     43        1           0.061319151   -0.060439682    0.026303834
     44        6           0.008206068    0.004673355    0.002861359
     45        8          -0.004183477   -0.003123917    0.002257054
     46        7          -0.003830571   -0.003187374   -0.001933587
     47        1          -0.003095434    0.000030632    0.001406347
     48        1           0.006124766    0.005304812   -0.000782979
     49       30           0.000755082   -0.001576037    0.002155101
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.087183116 RMS     0.019358951

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.090917705 RMS     0.015850704
 Search for a local minimum.
 Step number  88 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   88   64
 ITU=  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU= -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01174860 RMS(Int)=  0.00005249
 Iteration  2 RMS(Cart)=  0.00022878 RMS(Int)=  0.00001600
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001600
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00094   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00082   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00044   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00031   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00040   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00037   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.01142   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.04386   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.00921   0.00000   0.00000   0.00000   4.72044
    R1        2.94052  -0.00255   0.00000  -0.00138  -0.00138   2.93914
    R2        2.07612  -0.00167   0.00000  -0.00092  -0.00092   2.07519
    R3        2.06938  -0.00011   0.00000  -0.00006  -0.00006   2.06932
    R4        2.07968  -0.00159   0.00000  -0.00088  -0.00088   2.07881
    R5        2.83912   0.00000   0.00000   0.00000   0.00000   2.83912
    R6        2.07458  -0.00148   0.00000  -0.00082  -0.00082   2.07376
    R7        2.08064  -0.00143   0.00000  -0.00079  -0.00079   2.07986
    R8        2.61576  -0.00094   0.00000  -0.00041  -0.00042   2.61534
    R9        2.65316  -0.00033   0.00000  -0.00023  -0.00023   2.65293
   R10        2.66367  -0.00089   0.00000  -0.00044  -0.00044   2.66323
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   R14        2.54999  -0.00031   0.00000  -0.00017  -0.00017   2.54982
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   R27        2.03531   0.00021   0.00000   0.00011   0.00011   2.03542
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   A38        1.90288   0.00019   0.00000   0.00006   0.00006   1.90294
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   A52        1.85931   0.00057   0.00000   0.00029   0.00029   1.85960
   A53        2.16866   0.00035   0.00000   0.00038   0.00038   2.16904
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   D93       -3.04989  -0.00274   0.00000  -0.00147  -0.00152  -3.05140
   D94        1.10457  -0.00111   0.00000  -0.00061  -0.00067   1.10390
   D95        1.07734  -0.00171   0.00000  -0.00097  -0.00092   1.07642
   D96       -0.98254  -0.00071   0.00000  -0.00036  -0.00033  -0.98286
   D97       -3.11126   0.00092   0.00000   0.00050   0.00052  -3.11075
   D98        1.34294  -0.00611   0.00000  -0.00328  -0.00327   1.33967
   D99       -0.91963   0.01047   0.00000   0.00575   0.00572  -0.91391
   D100      -2.99342   0.00262   0.00000   0.00153   0.00153  -2.99189
   D101      -2.94385  -0.00082   0.00000  -0.00037  -0.00037  -2.94422
   D102       1.07676   0.01577   0.00000   0.00865   0.00861   1.08537
   D103      -0.99703   0.00791   0.00000   0.00444   0.00443  -0.99260
   D104      -0.60378  -0.01860   0.00000  -0.01023  -0.01019  -0.61397
   D105      -2.86636  -0.00202   0.00000  -0.00121  -0.00120  -2.86756
   D106       1.34304  -0.00987   0.00000  -0.00542  -0.00538   1.33766
   D107      -2.83846  -0.00367   0.00000  -0.00205  -0.00205  -2.84052
   D108       0.25563  -0.00145   0.00000  -0.00087  -0.00087   0.25476
   D109      -0.73539  -0.00431   0.00000  -0.00238  -0.00237  -0.73776
   D110       2.35870  -0.00208   0.00000  -0.00119  -0.00119   2.35751
   D111       1.21781   0.00303   0.00000   0.00171   0.00170   1.21951
   D112      -1.97128   0.00526   0.00000   0.00289   0.00288  -1.96840
   D113      -0.67712   0.00057   0.00000   0.00027   0.00027  -0.67684
   D114       1.46903   0.00039   0.00000   0.00047   0.00048   1.46951
   D115      -2.76280   0.00054   0.00000   0.00030   0.00030  -2.76250
   D116       2.56131   0.00015   0.00000  -0.00007  -0.00007   2.56124
   D117      -1.57573  -0.00002   0.00000   0.00013   0.00013  -1.57559
   D118       0.47562   0.00012   0.00000  -0.00004  -0.00004   0.47558
   D119      -3.04999  -0.00259   0.00000  -0.00142  -0.00142  -3.05141
   D120       0.11487  -0.00342   0.00000  -0.00188  -0.00188   0.11299
   D121       0.04576  -0.00053   0.00000  -0.00029  -0.00029   0.04547
   D122      -3.07256  -0.00137   0.00000  -0.00075  -0.00075  -3.07332
         Item               Value     Threshold  Converged?
 Maximum Force            0.090918     0.000450     NO 
 RMS     Force            0.015864     0.000300     NO 
 Maximum Displacement     0.091385     0.001800     NO 
 RMS     Displacement     0.011674     0.001200     NO 
 Predicted change in Energy=-5.738647D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.074990    2.871520    0.334743
      3          6           0       -2.704869    2.554655   -0.193997
      4          6           0       -2.155464    1.389215   -0.699274
      5          7           0       -1.658456    3.489457   -0.238977
      6          6           0       -0.537373    2.896272   -0.740753
      7          7           0       -0.801995    1.604666   -1.027734
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.894957    1.616835    1.413805
     10          6           0        4.008792    1.083852    0.317841
     11          6           0        2.632006    1.042841    0.161577
     12          7           0        4.515357    0.479891   -0.844397
     13          6           0        3.483625    0.102962   -1.651939
     14          7           0        2.312091    0.429006   -1.069516
     15          1           0       -3.620562    2.532521    2.467893
     16          1           0       -5.085903    3.489526    2.170876
     17          1           0       -3.500962    4.241534    1.980312
     18          1           0       -4.699620    1.976563    0.220088
     19          1           0       -4.543528    3.654469   -0.280732
     20          1           0       -2.639192    0.438103   -0.850067
     21          1           0       -1.725193    4.456311    0.062847
     22          1           0        0.407591    3.400259   -0.871729
     23          1           0        3.529330    3.144606    2.204246
     24          1           0        3.433512    1.577690    3.053257
     25          1           0        4.809722    2.654965    3.321816
     26          1           0        5.504784    0.795672    1.817561
     27          1           0        5.598445    2.344815    0.984010
     28          1           0        1.874367    1.392988    0.842404
     29          1           0        5.500208    0.348837   -1.051498
     30          1           0        3.606463   -0.384127   -2.606132
     31          8           0        0.525120    0.097081   -3.813078
     32          1           0        0.213123   -0.704488   -4.276821
     33          1           0        0.687752    0.831862   -4.435428
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.877306   -2.448368    3.488532
     36          1           0       -4.328614   -2.697810    1.937950
     37          1           0       -3.119521   -4.861783    3.108912
     38          6           0       -2.087187   -4.173832    1.236548
     39          1           0       -3.120185   -5.181823    0.384109
     40          1           0       -0.837152   -5.065023    1.868108
     41          6           0       -1.658052   -2.377343    0.356039
     42          1           0       -0.523180   -1.622188    1.019685
     43          1           0       -2.704657   -1.496036    0.133061
     44          6           0       -1.060266   -2.590903   -1.037412
     45          8           0       -0.407621   -1.653246   -1.663751
     46          7           0       -1.165563   -3.797266   -1.611955
     47          1           0       -0.705450   -3.975910   -2.501972
     48          1           0       -1.717970   -4.540214   -1.181894
     49         30           0        0.419017    0.153676   -1.752767
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.555325   0.000000
     3  C    2.548718   1.502398   0.000000
     4  C    3.701483   2.636474   1.383980   0.000000
     5  N    3.175074   2.559420   1.403872   2.206787   0.000000
     6  C    4.380552   3.697572   2.261345   2.211597   1.363993
     7  N    4.656340   3.764805   2.284409   1.409321   2.215424
     8  C    8.270355   8.504949   7.358190   7.122503   6.526551
     9  C    9.124634   9.121323   7.824441   7.363786   7.013246
    10  C    8.506707   8.279104   6.891914   6.255064   6.181803
    11  C    7.260593   6.953980   5.558259   4.876568   4.955244
    12  N    9.418531   8.994682   7.540512   6.734076   6.894925
    13  C    8.905922   8.291229   6.814239   5.861855   6.317105
    14  N    7.570366   6.980875   5.518587   4.584554   5.081476
    15  H    1.098146   2.207205   2.815074   3.672139   3.477460
    16  H    1.095036   2.185238   3.483667   4.608312   4.189843
    17  H    1.100058   2.216832   2.864776   4.138389   2.980887
    18  H    2.182329   1.097386   2.117709   2.768200   3.427575
    19  H    2.190203   1.100612   2.144244   3.318042   2.890088
    20  H    4.174843   3.063790   2.216875   1.077658   3.262827
    21  H    3.145556   2.847285   2.154536   3.189520   1.015065
    22  H    5.222338   4.672116   3.295720   3.262406   2.162610
    23  H    7.602501   7.835515   6.705583   6.620326   5.744684
    24  H    7.789693   8.089617   7.012762   6.734513   6.357813
    25  H    9.020409   9.375906   8.296992   8.141567   7.430542
    26  H    9.891186   9.913624   8.633584   8.084933   7.924508
    27  H    9.744980   9.709495   8.389085   7.991854   7.447719
    28  H    6.314929   6.151311   4.836631   4.314664   4.247989
    29  H   10.415454   9.998500   8.539568   7.734066   7.859400
    30  H    9.596582   8.846056   7.368022   6.323026   6.951795
    31  O    7.947822   6.786968   5.437853   4.307078   5.389844
    32  H    8.463994   7.241703   5.983823   4.774164   6.115241
    33  H    8.241132   7.042616   5.698037   4.727935   5.493424
    34  C    6.993337   6.882807   6.675832   5.929495   7.652368
    35  H    6.376906   6.563338   6.267066   5.687014   7.014270
    36  H    6.012488   5.801037   5.896621   5.327410   7.081739
    37  H    8.322953   8.271209   8.129250   7.382862   9.115167
    38  C    7.760389   7.375743   6.906556   5.890632   7.815816
    39  H    8.662776   8.109896   7.769156   6.729260   8.815667
    40  H    8.972469   8.707669   8.111728   7.070119   8.848360
    41  C    6.345480   5.778633   5.071782   3.943103   5.896897
    42  H    6.122160   5.768700   4.866087   3.832456   5.385350
    43  H    5.271660   4.581924   4.063873   3.052715   5.107650
    44  C    7.212020   6.388225   5.467434   4.141876   6.161664
    45  O    7.082090   6.157684   5.014374   3.638920   5.481055
    46  N    8.408421   7.531739   6.687822   5.358402   7.431308
    47  H    9.113933   8.141747   7.209210   5.842673   7.858821
    48  H    8.725962   7.923984   7.230981   5.965103   8.085064
    49  Zn   6.545788   5.651589   4.237112   3.043740   4.211281
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349307   0.000000
     8  C    5.736146   6.124284   0.000000
     9  C    5.982414   6.198105   1.543655   0.000000
    10  C    5.007305   5.022498   2.549343   1.506816   0.000000
    11  C    3.780790   3.677291   3.083080   2.649243   1.386232
    12  N    5.601760   5.438102   3.878013   2.556602   1.404342
    13  C    4.980087   4.583807   4.788630   3.698981   2.262296
    14  N    3.783508   3.328881   4.459522   3.774787   2.287439
    15  H    4.464726   4.585264   7.737053   8.629231   8.057816
    16  H    5.433108   5.668834   9.284483  10.183206   9.588248
    17  H    4.242262   4.825540   7.881460   8.814841   8.314516
    18  H    4.369598   4.109362   9.123087   9.675240   8.754595
    19  H    4.103140   4.331140   9.212804   9.803489   8.950338
    20  H    3.236077   2.183514   7.787582   7.954743   6.780612
    21  H    2.119059   3.189598   6.710464   7.328990   6.657108
    22  H    1.078941   2.170619   5.173021   5.342351   4.444037
    23  H    5.027203   5.619385   1.097221   2.196319   2.834628
    24  H    5.648106   5.881728   1.097105   2.196624   2.838543
    25  H    6.719682   7.177261   1.094503   2.173818   3.483353
    26  H    6.889495   6.966034   2.172433   1.099644   2.137802
    27  H    6.397435   6.749856   2.169406   1.099806   2.135604
    28  H    3.253113   3.271870   2.960894   3.082299   2.219572
    29  H    6.560364   6.426152   4.329953   2.837581   2.153987
    30  H    5.604644   5.087351   5.840452   4.671612   3.296430
    31  O    4.289935   3.433975   7.636531   6.980360   5.493103
    32  H    5.102205   4.113298   8.422241   7.726016   6.222233
    33  H    4.406057   3.798546   7.926026   7.247777   5.803996
    34  C    7.585933   6.582564   9.107967   9.397266   8.583106
    35  H    6.946039   6.162795   7.690990   8.166634   7.561482
    36  H    7.269300   6.304255   9.822548  10.196330   9.297207
    37  H    9.037413   8.018587  10.183170  10.444029   9.692962
    38  C    7.503200   6.337959   9.051579   9.072683   8.102359
    39  H    8.555224   7.309155  10.622369  10.560517   9.491333
    40  H    8.383212   7.271306   8.889786   8.815367   7.980925
    41  C    5.501809   4.301635   7.740803   7.746887   6.640366
    42  H    4.849312   3.831742   6.256853   6.324778   5.324849
    43  H    4.975243   3.818629   8.165948   8.311703   7.194468
    44  C    5.520010   4.203522   7.969265   7.692737   6.405926
    45  O    4.644015   3.342759   7.336083   6.948533   5.560856
    46  N    6.779164   5.445582   9.071994   8.671656   7.370440
    47  H    7.096269   5.772827   9.385403   8.830440   7.468375
    48  H    7.542529   6.214687   9.727452   9.400942   8.165484
    49  Zn   3.075823   2.030249   6.067577   5.674685   4.247250
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208146   0.000000
    13  C    2.213023   1.363331   0.000000
    14  N    1.412349   2.215321   1.348338   0.000000
    15  H    6.828824   9.020960   8.564184   7.220416   0.000000
    16  H    8.342043  10.503998   9.975949   8.636969   1.775192
    17  H    7.152114   9.294639   8.894127   7.591338   1.781227
    18  H    7.391076   9.396220   8.601184   7.295348   2.554620
    19  H    7.648825   9.615563   8.884177   7.617434   3.108951
    20  H    5.401358   7.154673   6.184190   4.956153   4.044568
    21  H    5.535947   7.455164   7.001709   5.813871   3.616302
    22  H    3.401935   5.040142   4.576339   3.534768   5.303966
    23  H    3.065144   4.167395   4.911604   4.424214   7.180885
    24  H    3.047997   4.191332   4.931147   4.424287   7.142430
    25  H    4.162752   4.709027   5.745390   5.520584   8.474306
    26  H    3.325090   2.857395   4.074599   4.320063   9.311901
    27  H    3.342348   2.827383   4.055440   4.322894   9.339552
    28  H    1.077100   3.264027   3.236608   2.185475   5.842516
    29  H    3.190576   1.014888   2.118394   3.189176  10.017137
    30  H    3.262824   2.162481   1.078345   2.167435   9.299594
    31  O    4.596881   4.988146   3.663783   3.290984   7.910034
    32  H    5.348227   5.629698   4.270616   3.997159   8.406339
    33  H    4.995707   5.260222   4.011983   3.759007   8.313221
    34  C    7.545161   9.060184   8.429037   7.450538   6.129668
    35  H    6.602353   8.259244   7.853236   6.826868   5.374932
    36  H    8.099272   9.800768   9.042273   7.932263   5.304577
    37  H    8.753938  10.121932   9.534985   8.657604   7.438929
    38  C    7.116180   8.341526   7.593963   6.771831   6.988749
    39  H    8.478424   9.584661   8.699698   7.943806   8.006474
    40  H    7.228645   8.170258   7.600521   6.980811   8.113555
    41  C    5.489998   6.907664   6.051507   5.066541   5.693692
    42  H    4.218285   5.768916   5.115487   4.075649   5.380770
    43  H    5.909880   7.549060   6.636102   5.506336   4.745481
    44  C    5.317381   6.368249   5.318035   4.526994   6.715039
    45  O    4.454216   5.427461   4.269216   3.476453   6.701799
    46  N    6.402623   7.152347   6.068634   5.499972   7.920756
    47  H    6.589459   7.061058   5.908308   5.528180   8.692359
    48  H    7.204007   8.010601   6.988320   6.398998   8.183177
    49  Zn   3.058210   4.208510   3.066686   2.031347   6.308016
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764616   0.000000
    18  H    2.498768   3.108901   0.000000
    19  H    2.516298   2.558106   1.757997   0.000000
    20  H    4.942032   4.818691   2.785221   3.780959   0.000000
    21  H    4.083238   2.622242   3.875705   2.950256   4.220759
    22  H    6.280437   4.911076   5.413186   4.992743   4.249438
    23  H    8.622200   7.118877   8.544989   8.462040   7.396260
    24  H    8.775770   7.505611   8.621704   8.891662   7.308374
    25  H    9.997228   8.566464  10.025395  10.072768   8.820738
    26  H   10.933633   9.643854  10.395974  10.655708   8.577205
    27  H   10.810842   9.348228  10.332925  10.304095   8.652055
    28  H    7.389565   6.188959   6.629114   6.896746   4.914111
    29  H   11.502755  10.264796  10.406869  10.601788   8.142382
    30  H   10.648109   9.640939   9.085780   9.388296   6.539728
    31  O    8.876935   8.182249   6.862710   7.129072   4.348402
    32  H    9.340355   8.798254   7.179504   7.589134   4.602593
    33  H    9.167416   8.386472   7.211654   7.252234   4.906976
    34  C    7.386758   7.835435   6.250713   7.901100   5.214062
    35  H    6.876765   7.047395   6.182895   7.652497   5.266463
    36  H    6.237858   6.988655   4.993842   6.732027   4.523399
    37  H    8.630813   9.180938   7.589795   9.275992   6.632723
    38  C    8.282048   8.565648   6.759094   8.343742   5.092014
    39  H    9.069117   9.565172   7.332394   8.974852   5.773916
    40  H    9.556352   9.680934   8.198692   9.715157   6.396891
    41  C    7.033061   7.060037   5.312826   6.716711   3.216219
    42  H    6.947899   6.646294   5.570728   6.759984   3.495465
    43  H    5.888875   6.079980   4.005795   5.484558   2.170650
    44  C    7.966836   7.857853   5.973939   7.190990   3.420962
    45  O    7.939697   7.589228   5.928374   6.869520   3.164763
    46  N    9.098144   9.109379   7.013062   8.289219   4.548670
    47  H    9.836494   9.768938   7.667786   8.825386   5.094277
    48  H    9.330636   9.502511   7.302341   8.714855   5.073697
    49  Zn   7.538369   6.783266   5.780616   6.248943   3.201313
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556843   0.000000
    23  H    5.823759   4.390016   0.000000
    24  H    6.621272   5.280480   1.784720   0.000000
    25  H    7.521359   6.125361   1.768648   1.768220   0.000000
    26  H    8.291674   6.324359   3.093450   2.535482   2.490555
    27  H    7.677410   5.612726   2.531774   3.091472   2.486688
    28  H    4.790458   3.019738   2.767974   2.711626   4.044302
    29  H    8.385674   5.939549   4.722347   4.757135   4.992082
    30  H    7.679834   5.250001   5.966376   5.992272   6.769378
    31  O    6.252166   4.424514   7.383826   7.602467   8.706739
    32  H    7.015955   5.336798   8.235107   8.325220   9.494943
    33  H    6.260464   4.401716   7.583444   8.010983   8.971576
    34  C    8.449269   8.395350   9.272661   8.152001   9.914819
    35  H    7.709283   7.644545   7.884318   6.678577   8.413570
    36  H    7.840616   8.216592   9.795511   8.931652  10.680659
    37  H    9.901996   9.825851  10.446431   9.187609  10.927934
    38  C    8.717108   8.248369   9.275842   8.176708   9.927143
    39  H    9.743861   9.363464  10.810105   9.786026  11.529476
    40  H    9.731566   8.984268   9.304685   7.985536   9.674641
    41  C    6.840270   6.257394   7.798508   6.988655   8.715049
    42  H    6.269651   5.446903   6.367759   5.479968   7.213439
    43  H    6.032803   5.888072   8.042883   7.460057   9.157776
    44  C    7.163513   6.170581   8.029247   7.369178   8.998821
    45  O    6.484120   5.179747   7.313028   6.887918   8.404597
    46  N    8.440360   7.404533   9.208420   8.473833  10.083522
    47  H    8.872458   7.635733   9.528043   8.878854  10.406832
    48  H    9.082230   8.225893   9.902352   9.050029  10.708165
    49  Zn   5.138750   3.364024   5.854713   5.849176   7.161434
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761653   0.000000
    28  H    3.806263   3.846398   0.000000
    29  H    2.903650   2.852520   4.221829   0.000000
    30  H    4.956269   4.929932   4.248611   2.557419   0.000000
    31  O    7.549117   7.335052   5.017306   5.695718   3.344093
    32  H    8.209363   8.122578   5.776297   6.282155   3.795865
    33  H    7.893349   7.468215   5.438605   5.902882   3.652920
    34  C    9.467512  10.436083   7.055276   9.899853   8.839313
    35  H    8.234755   9.226813   5.986072   9.102964   8.454451
    36  H   10.436217  11.175176   7.510781  10.715624   9.432246
    37  H   10.394856  11.508831   8.318542  10.897675   9.896969
    38  C    9.092391  10.080946   6.843884   9.124596   7.845107
    39  H   10.591285  11.533632   8.269445  10.342164   8.786764
    40  H    8.635419   9.854148   7.078864   8.831541   7.853364
    41  C    7.969335   8.680431   5.189406   7.788062   6.361014
    42  H    6.543624   7.294702   3.856287   6.667530   5.633232
    43  H    8.688175   9.187913   5.460503   8.492735   6.969201
    44  C    7.919573   8.531465   5.293125   7.189026   5.395286
    45  O    7.285140   7.685568   4.557173   6.267826   4.314119
    46  N    8.794896   9.498210   6.496445   7.869993   5.950642
    47  H    8.943901   9.583461   6.831206   7.701786   5.612874
    48  H    9.467660  10.277387   7.225342   8.719055   6.902978
    49  Zn   6.246953   6.254399   3.223174   5.133067   3.343244
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977196   0.000000
    33  H    0.976561   1.615797   0.000000
    34  C    8.045170   7.972437   8.944443   0.000000
    35  H    8.097189   8.228714   8.951456   1.788927   0.000000
    36  H    8.027732   7.951358   8.845477   1.774169   2.911260
    37  H    9.262164   9.107067  10.189700   1.465404   2.740763
    38  C    7.110806   6.908329   8.057826   1.613421   2.844769
    39  H    7.666254   7.271984   8.596088   2.680226   4.319024
    40  H    7.796087   7.607726   8.765452   2.617408   3.248781
    41  C    5.317006   5.269074   6.225749   2.730461   3.140960
    42  H    5.235496   5.425614   6.103030   3.384347   2.934525
    43  H    5.342424   5.346686   6.148060   3.138367   3.584778
    44  C    4.176485   3.959022   5.130048   4.089755   4.601309
    45  O    2.924595   2.848438   3.880437   5.198745   5.416476
    46  N    4.782184   4.309009   5.730235   4.459102   5.323634
    47  H    4.452253   3.833546   5.365998   5.467951   6.292279
    48  H    5.784383   5.293439   6.725488   3.982888   5.119970
    49  Zn   2.063818   2.673890   2.780076   6.532199   6.286091
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.741502   0.000000
    38  C    2.773914   2.246049   0.000000
    39  H    3.169392   2.743534   1.676241   0.000000
    40  H    4.218872   2.605784   1.660023   2.725460   0.000000
    41  C    3.120423   3.985805   2.046172   3.162867   3.191214
    42  H    4.059741   4.647669   3.000672   4.451897   3.559706
    43  H    2.709081   4.511768   2.961341   3.717622   4.385844
    44  C    4.421121   5.156494   2.954848   3.602340   3.822708
    45  O    5.425638   6.358257   4.193570   4.899244   4.929376
    46  N    4.880115   5.218979   3.017476   3.117983   3.718320
    47  H    5.871436   6.172077   3.990602   3.951536   4.505676
    48  H    4.465797   4.525347   2.473746   2.197779   3.217729
    49  Zn   6.655251   7.830198   5.826181   6.749795   6.474837
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.516120   0.000000
    43  H    1.386291   2.358146   0.000000
    44  C    1.531229   2.336347   2.296250   0.000000
    45  O    2.483435   2.686102   2.920552   1.302861   0.000000
    46  N    2.476233   3.474068   3.272545   1.340336   2.274639
    47  H    3.410439   4.239728   4.134006   2.046723   2.487184
    48  H    2.654588   3.845692   3.459723   2.062345   3.206835
    49  Zn   3.894527   3.424604   4.004402   3.198863   1.989025
                   46         47         48         49
    46  N    0.000000
    47  H    1.017717   0.000000
    48  H    1.020823   1.756770   0.000000
    49  Zn   4.259186   4.345022   5.188951   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.186107   -4.440160    1.222245
      2          6           0        3.232457   -3.751382   -0.171482
      3          6           0        1.986006   -2.971543   -0.480367
      4          6           0        1.773700   -1.625677   -0.723204
      5          7           0        0.709887   -3.551833   -0.555480
      6          6           0       -0.215957   -2.586251   -0.821823
      7          7           0        0.398899   -1.389536   -0.924071
      8          6           0       -4.260136   -1.340250    3.050576
      9          6           0       -4.881920   -0.274323    2.123183
     10          6           0       -3.949294    0.187417    1.033458
     11          6           0       -2.634381   -0.128065    0.728312
     12          7           0       -4.327867    1.116514    0.050790
     13          6           0       -3.284180    1.336341   -0.798366
     14          7           0       -2.226381    0.593059   -0.415474
     15          1           0        3.034198   -3.707883    2.026371
     16          1           0        4.130450   -4.961324    1.411210
     17          1           0        2.385522   -5.191982    1.285130
     18          1           0        4.084565   -3.060996   -0.210669
     19          1           0        3.409426   -4.503137   -0.955633
     20          1           0        2.505726   -0.836337   -0.772462
     21          1           0        0.507637   -4.537844   -0.424199
     22          1           0       -1.273804   -2.772884   -0.923028
     23          1           0       -3.980115   -2.242585    2.492656
     24          1           0       -3.373110   -0.953845    3.567794
     25          1           0       -4.985820   -1.635558    3.814848
     26          1           0       -5.195747    0.592715    2.722329
     27          1           0       -5.794478   -0.682805    1.664976
     28          1           0       -1.972090   -0.797293    1.251428
     29          1           0       -5.241377    1.553371   -0.017423
     30          1           0       -3.318156    2.009231   -1.640323
     31          8           0       -0.598477    0.925254   -3.256274
     32          1           0       -0.094092    1.680640   -3.616691
     33          1           0       -1.009546    0.396002   -3.966616
     34          6           0        4.121488    2.223092    3.128261
     35          1           0        2.904903    1.275805    4.035359
     36          1           0        5.217472    1.120228    2.273752
     37          1           0        4.776669    3.274044    3.911617
     38          6           0        3.471005    3.266963    2.084070
     39          1           0        4.699071    4.089179    1.293123
     40          1           0        2.581829    4.335342    2.991600
     41          6           0        2.476527    1.860838    0.979240
     42          1           0        1.213899    1.340710    1.637917
     43          1           0        3.200529    0.781378    0.497170
     44          6           0        1.881257    2.491316   -0.282826
     45          8           0        0.942923    1.908286   -0.973515
     46          7           0        2.300864    3.706384   -0.662353
     47          1           0        1.858453    4.170672   -1.452579
     48          1           0        3.073800    4.171004   -0.184047
     49         30           0       -0.383509    0.453794   -1.258561
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1969953      0.1511499      0.1206119
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1892.2159170601 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12286 LenP2D=   46962.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000631   -0.000089   -0.001493 Ang=  -0.19 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.51900795     A.U. after   10 cycles
            NFock= 10  Conv=0.97D-08     -V/T= 1.9614
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12286 LenP2D=   46962.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000897720   -0.000163453    0.001265899
      3        6          -0.000358711    0.000788589   -0.001211457
      4        6           0.000274614    0.000658211    0.000533651
      5        7           0.000346564   -0.000130720    0.000404340
      6        6           0.000472710   -0.000197932    0.000865786
      7        7          -0.001674106   -0.000261592   -0.001588468
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000322304    0.000392421   -0.000370645
     10        6          -0.000594958   -0.000146464    0.000512255
     11        6           0.000677598   -0.000207672   -0.000001480
     12        7          -0.000192501    0.000295383   -0.000467209
     13        6           0.000102856   -0.000981012   -0.000381275
     14        7           0.000131662    0.000828741    0.000669747
     15        1          -0.000530097    0.000847109   -0.000935929
     16        1           0.000002887   -0.000246885   -0.000159351
     17        1          -0.000461547   -0.001195369   -0.000346683
     18        1           0.000573878    0.001056662    0.000164961
     19        1           0.000660548   -0.000364605    0.001119297
     20        1           0.000209096    0.000884285   -0.000252874
     21        1          -0.000114066   -0.000450409   -0.000249857
     22        1          -0.000318428   -0.000192349   -0.000265868
     23        1           0.000010187   -0.000019070    0.000102717
     24        1          -0.000004670    0.000153521    0.000058477
     25        1          -0.000048266   -0.000078140   -0.000089608
     26        1          -0.000069513    0.000000706   -0.000001207
     27        1           0.000167880   -0.000209819   -0.000070387
     28        1          -0.000094821    0.000112245    0.000086164
     29        1          -0.000031084   -0.000027264   -0.000045403
     30        1           0.000126070   -0.000029313    0.000060711
     31        8          -0.001125346    0.000069152   -0.000202727
     32        1           0.000068000   -0.000001731   -0.000156743
     33        1           0.000349831   -0.000108492    0.000063290
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.047783476   -0.053327397   -0.045541807
     36        1           0.067488825   -0.041369564    0.030527595
     37        1           0.002501225    0.087099171   -0.018810141
     38        6          -0.003614298    0.019899941    0.015587306
     39        1           0.053602576    0.052053231    0.039161375
     40        1          -0.060773712    0.048736815   -0.040991125
     41        6           0.013556461    0.029752423    0.007020660
     42        1          -0.072863758   -0.046464187   -0.030571650
     43        1           0.060175076   -0.059123650    0.026178742
     44        6           0.007342404    0.002580263    0.003233652
     45        8          -0.003342915   -0.001702482    0.001692977
     46        7          -0.003283892   -0.002239190   -0.002094445
     47        1          -0.002762818   -0.000068664    0.000867338
     48        1           0.005140042    0.003905417   -0.000114849
     49       30           0.000833837   -0.001343483    0.002053466
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.087099171 RMS     0.019409170

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.091066321 RMS     0.015795121
 Search for a local minimum.
 Step number  89 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   89   64
 ITU=  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01110557 RMS(Int)=  0.00004709
 Iteration  2 RMS(Cart)=  0.00019935 RMS(Int)=  0.00001392
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00001392
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00072   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00065   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00039   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00027   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00036   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00035   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.01400   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.03845   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.01343   0.00000   0.00000   0.00000   4.72044
    R1        2.93914  -0.00211   0.00000  -0.00115  -0.00115   2.93799
    R2        2.07519  -0.00136   0.00000  -0.00074  -0.00075   2.07445
    R3        2.06932  -0.00009   0.00000  -0.00005  -0.00005   2.06927
    R4        2.07881  -0.00130   0.00000  -0.00071  -0.00071   2.07810
    R5        2.83912   0.00004   0.00000   0.00001   0.00001   2.83913
    R6        2.07376  -0.00121   0.00000  -0.00066  -0.00066   2.07310
    R7        2.07986  -0.00117   0.00000  -0.00064  -0.00064   2.07921
    R8        2.61534  -0.00060   0.00000  -0.00025  -0.00025   2.61509
    R9        2.65293  -0.00024   0.00000  -0.00017  -0.00017   2.65276
   R10        2.66323  -0.00059   0.00000  -0.00029  -0.00029   2.66294
   R11        2.03648  -0.00084   0.00000  -0.00046  -0.00046   2.03602
   R12        2.57757   0.00005   0.00000  -0.00003  -0.00003   2.57754
   R13        1.91820  -0.00050   0.00000  -0.00027  -0.00027   1.91792
   R14        2.54982  -0.00016   0.00000  -0.00009  -0.00009   2.54973
   R15        2.03890  -0.00034   0.00000  -0.00018  -0.00018   2.03872
   R16        3.83662   0.00056   0.00000   0.00033   0.00033   3.83695
   R17        2.91709  -0.00018   0.00000  -0.00010  -0.00010   2.91699
   R18        2.07345  -0.00005   0.00000  -0.00003  -0.00003   2.07342
   R19        2.07323  -0.00007   0.00000  -0.00004  -0.00004   2.07319
   R20        2.06831  -0.00012   0.00000  -0.00007  -0.00007   2.06824
   R21        2.84747  -0.00089   0.00000  -0.00043  -0.00042   2.84705
   R22        2.07803  -0.00004   0.00000  -0.00002  -0.00002   2.07800
   R23        2.07833   0.00000   0.00000   0.00000   0.00000   2.07833
   R24        2.61960  -0.00093   0.00000  -0.00042  -0.00042   2.61918
   R25        2.65382   0.00026   0.00000   0.00013   0.00013   2.65395
   R26        2.66895  -0.00057   0.00000  -0.00024  -0.00023   2.66872
   R27        2.03542   0.00016   0.00000   0.00009   0.00009   2.03551
   R28        2.57632  -0.00042   0.00000  -0.00027  -0.00027   2.57605
   R29        1.91786  -0.00002   0.00000  -0.00001  -0.00001   1.91785
   R30        2.54799   0.00026   0.00000   0.00014   0.00014   2.54813
   R31        2.03778  -0.00003   0.00000  -0.00001  -0.00001   2.03776
   R32        3.83869  -0.00049   0.00000  -0.00020  -0.00020   3.83849
   R33        1.84663   0.00005   0.00000   0.00003   0.00003   1.84666
   R34        1.84543  -0.00006   0.00000  -0.00003  -0.00003   1.84540
   R35        3.90005   0.00026   0.00000   0.00014   0.00014   3.90019
   R36        3.38058  -0.08484   0.00000  -0.04658  -0.04658   3.33400
   R37        3.35269  -0.08474   0.00000  -0.04652  -0.04653   3.30617
   R38        2.76921  -0.08611   0.00000  -0.04728  -0.04728   2.72193
   R39        3.04892  -0.03772   0.00000  -0.02072  -0.02072   3.02821
   R40        3.16764  -0.08425   0.00000  -0.04626  -0.04626   3.12138
   R41        3.13699  -0.08752   0.00000  -0.04805  -0.04805   3.08893
   R42        3.86671  -0.06785   0.00000  -0.03711  -0.03711   3.82960
   R43        2.86505  -0.09107   0.00000  -0.05000  -0.05000   2.81505
   R44        2.61971  -0.08723   0.00000  -0.04789  -0.04789   2.57182
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   R48        3.75871  -0.00179   0.00000  -0.00081  -0.00081   3.75791
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    A2        1.91740  -0.00018   0.00000  -0.00010  -0.00010   1.91730
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    A4        1.88631   0.00014   0.00000   0.00008   0.00008   1.88638
    A5        1.88936   0.00016   0.00000   0.00009   0.00009   1.88945
    A6        1.86761   0.00031   0.00000   0.00017   0.00017   1.86778
    A7        1.97075   0.00010   0.00000   0.00002   0.00002   1.97077
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    A9        1.91851  -0.00002   0.00000  -0.00002  -0.00002   1.91849
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   A11        1.91926   0.00009   0.00000   0.00006   0.00006   1.91933
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   A13        2.30246  -0.00079   0.00000  -0.00032  -0.00032   2.30214
   A14        2.15387   0.00109   0.00000   0.00047   0.00047   2.15434
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   A18        2.13340  -0.00026   0.00000  -0.00012  -0.00012   2.13328
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   A20        2.18428  -0.00010   0.00000  -0.00005  -0.00005   2.18422
   A21        2.18665   0.00012   0.00000   0.00006   0.00006   2.18671
   A22        1.91064   0.00006   0.00000   0.00007   0.00007   1.91071
   A23        2.16683   0.00010   0.00000   0.00004   0.00004   2.16687
   A24        2.20568  -0.00016   0.00000  -0.00011  -0.00011   2.20557
   A25        1.85992  -0.00039   0.00000  -0.00022  -0.00022   1.85970
   A26        2.15501   0.00103   0.00000   0.00081   0.00081   2.15583
   A27        2.26807  -0.00066   0.00000  -0.00060  -0.00059   2.26748
   A28        1.94463   0.00010   0.00000   0.00006   0.00006   1.94469
   A29        1.94518   0.00021   0.00000   0.00011   0.00011   1.94529
   A30        1.91639  -0.00012   0.00000  -0.00007  -0.00006   1.91633
   A31        1.89972  -0.00013   0.00000  -0.00007  -0.00007   1.89965
   A32        1.87799  -0.00002   0.00000  -0.00001  -0.00001   1.87799
   A33        1.87748  -0.00006   0.00000  -0.00003  -0.00003   1.87744
   A34        1.97879  -0.00065   0.00000  -0.00021  -0.00021   1.97859
   A35        1.90930   0.00015   0.00000   0.00008   0.00008   1.90938
   A36        1.90504   0.00036   0.00000   0.00012   0.00011   1.90515
   A37        1.90611   0.00015   0.00000   0.00004   0.00003   1.90614
   A38        1.90294   0.00017   0.00000   0.00005   0.00005   1.90299
   A39        1.85777  -0.00015   0.00000  -0.00006  -0.00006   1.85771
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   A42        1.82579   0.00033   0.00000   0.00016   0.00016   1.82595
   A43        1.91355  -0.00024   0.00000  -0.00015  -0.00015   1.91340
   A44        2.23666   0.00010   0.00000   0.00007   0.00007   2.23673
   A45        2.13285   0.00014   0.00000   0.00009   0.00009   2.13294
   A46        1.91361  -0.00009   0.00000  -0.00002  -0.00002   1.91359
   A47        2.18274   0.00010   0.00000   0.00004   0.00004   2.18278
   A48        2.18683  -0.00001   0.00000  -0.00002  -0.00002   2.18681
   A49        1.91221  -0.00046   0.00000  -0.00022  -0.00022   1.91199
   A50        2.16858   0.00010   0.00000   0.00004   0.00004   2.16862
   A51        2.20239   0.00037   0.00000   0.00018   0.00018   2.20257
   A52        1.85960   0.00047   0.00000   0.00023   0.00023   1.85983
   A53        2.16904   0.00041   0.00000   0.00041   0.00041   2.16945
   A54        2.25449  -0.00088   0.00000  -0.00064  -0.00064   2.25385
   A55        1.94757  -0.00008   0.00000  -0.00004  -0.00004   1.94753
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   A57        2.24482  -0.00008   0.00000  -0.00005  -0.00005   2.24477
   A58        1.91257  -0.00486   0.00000  -0.00267  -0.00267   1.90990
   A59        1.99628  -0.01834   0.00000  -0.01007  -0.01012   1.98616
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   A61        2.01207  -0.01869   0.00000  -0.01026  -0.01039   2.00168
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   A63        1.63305   0.04771   0.00000   0.02620   0.02612   1.65918
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   A66        1.67175   0.04030   0.00000   0.02242   0.02247   1.69422
   A67        1.91208   0.00850   0.00000   0.00472   0.00466   1.91675
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   A73        1.89534   0.00486   0.00000   0.00262   0.00258   1.89793
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   D99       -0.91391   0.01020   0.00000   0.00559   0.00557  -0.90835
   D100      -2.99189   0.00257   0.00000   0.00151   0.00151  -2.99038
   D101      -2.94422  -0.00092   0.00000  -0.00044  -0.00044  -2.94467
   D102       1.08537   0.01537   0.00000   0.00842   0.00838   1.09376
   D103      -0.99260   0.00774   0.00000   0.00434   0.00433  -0.98827
   D104      -0.61397  -0.01821   0.00000  -0.01000  -0.00996  -0.62393
   D105      -2.86756  -0.00192   0.00000  -0.00114  -0.00113  -2.86869
   D106       1.33766  -0.00955   0.00000  -0.00522  -0.00519   1.33247
   D107      -2.84052  -0.00361   0.00000  -0.00203  -0.00203  -2.84254
   D108       0.25476  -0.00146   0.00000  -0.00088  -0.00088   0.25388
   D109      -0.73776  -0.00449   0.00000  -0.00247  -0.00247  -0.74023
   D110       2.35751  -0.00234   0.00000  -0.00133  -0.00133   2.35618
   D111       1.21951   0.00314   0.00000   0.00175   0.00175   1.22126
   D112      -1.96840   0.00528   0.00000   0.00290   0.00289  -1.96551
   D113      -0.67684   0.00051   0.00000   0.00027   0.00028  -0.67656
   D114       1.46951   0.00047   0.00000   0.00052   0.00053   1.47004
   D115      -2.76250   0.00054   0.00000   0.00033   0.00033  -2.76217
   D116       2.56124   0.00004   0.00000  -0.00012  -0.00012   2.56112
   D117      -1.57559   0.00000   0.00000   0.00013   0.00013  -1.57547
   D118       0.47558   0.00007   0.00000  -0.00007  -0.00007   0.47551
   D119      -3.05141  -0.00251   0.00000  -0.00138  -0.00138  -3.05279
   D120       0.11299  -0.00337   0.00000  -0.00185  -0.00185   0.11114
   D121       0.04547  -0.00053   0.00000  -0.00030  -0.00030   0.04517
   D122      -3.07332  -0.00139   0.00000  -0.00077  -0.00077  -3.07408
         Item               Value     Threshold  Converged?
 Maximum Force            0.091066     0.000450     NO 
 RMS     Force            0.015841     0.000300     NO 
 Maximum Displacement     0.085975     0.001800     NO 
 RMS     Displacement     0.011066     0.001200     NO 
 Predicted change in Energy=-5.379498D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.074779    2.873111    0.334908
      3          6           0       -2.704644    2.556288   -0.193838
      4          6           0       -2.155815    1.390919   -0.699539
      5          7           0       -1.657670    3.490353   -0.238258
      6          6           0       -0.536943    2.896652   -0.740172
      7          7           0       -0.802244    1.605335   -1.027596
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.894967    1.616906    1.413839
     10          6           0        4.008716    1.084087    0.318174
     11          6           0        2.632101    1.043239    0.162337
     12          7           0        4.515113    0.480194   -0.844255
     13          6           0        3.483336    0.103443   -1.651584
     14          7           0        2.312000    0.429688   -1.068707
     15          1           0       -3.621072    2.531986    2.466919
     16          1           0       -5.085944    3.489425    2.170725
     17          1           0       -3.500860    4.240887    1.981176
     18          1           0       -4.699492    1.978731    0.219557
     19          1           0       -4.542848    3.656536   -0.279712
     20          1           0       -2.640068    0.440414   -0.850732
     21          1           0       -1.723851    4.456975    0.063945
     22          1           0        0.408309    3.399980   -0.870795
     23          1           0        3.529316    3.144609    2.204326
     24          1           0        3.433502    1.577759    3.053302
     25          1           0        4.809731    2.654924    3.321777
     26          1           0        5.504813    0.795724    1.817497
     27          1           0        5.598475    2.344830    0.983985
     28          1           0        1.874617    1.393433    0.843385
     29          1           0        5.499914    0.349109   -1.051551
     30          1           0        3.605953   -0.383536   -2.605853
     31          8           0        0.525560    0.098423   -3.812856
     32          1           0        0.213812   -0.703047   -4.276970
     33          1           0        0.688186    0.833421   -4.434922
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.898633   -2.464768    3.483761
     36          1           0       -4.315949   -2.713175    1.959955
     37          1           0       -3.122145   -4.831833    3.111842
     38          6           0       -2.086800   -4.147907    1.238250
     39          1           0       -3.103778   -5.138988    0.394548
     40          1           0       -0.849669   -5.019527    1.856055
     41          6           0       -1.655072   -2.376385    0.353850
     42          1           0       -0.541063   -1.635581    1.009047
     43          1           0       -2.685897   -1.514483    0.137744
     44          6           0       -1.057184   -2.589810   -1.038584
     45          8           0       -0.406498   -1.652522   -1.664349
     46          7           0       -1.162095   -3.796139   -1.612733
     47          1           0       -0.703395   -3.975529   -2.502666
     48          1           0       -1.712538   -4.537670   -1.181617
     49         30           0        0.419217    0.154396   -1.752464
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554719   0.000000
     3  C    2.548230   1.502405   0.000000
     4  C    3.700601   2.636171   1.383847   0.000000
     5  N    3.175253   2.559673   1.403782   2.206479   0.000000
     6  C    4.380521   3.697652   2.261250   2.211251   1.363974
     7  N    4.655836   3.764726   2.284423   1.409166   2.215424
     8  C    8.270355   8.504813   7.357982   7.122719   6.525713
     9  C    9.124630   9.121321   7.824395   7.364168   7.012580
    10  C    8.506514   8.279117   6.891932   6.255504   6.181235
    11  C    7.260382   6.954168   5.558509   4.877279   4.954894
    12  N    9.418178   8.994594   7.540431   6.734363   6.894312
    13  C    8.905365   8.291099   6.814145   5.862082   6.316533
    14  N    7.569720   6.980788   5.518563   4.584934   5.080905
    15  H    1.097751   2.206283   2.814260   3.670895   3.477268
    16  H    1.095009   2.184610   3.483173   4.607364   4.190019
    17  H    1.099681   2.215940   2.864004   4.137354   2.981029
    18  H    2.181361   1.097036   2.117520   2.767771   3.427430
    19  H    2.189400   1.100273   2.144041   3.317710   2.890257
    20  H    4.173383   3.063030   2.216440   1.077414   3.262263
    21  H    3.146180   2.847615   2.154302   3.189075   1.014921
    22  H    5.222464   4.672193   3.295536   3.261960   2.162531
    23  H    7.602491   7.835222   6.705189   6.620315   5.743743
    24  H    7.789676   8.089616   7.012722   6.734924   6.357076
    25  H    9.020414   9.375687   8.296692   8.141715   7.429607
    26  H    9.891201   9.913737   8.633668   8.085478   7.923908
    27  H    9.745011   9.709389   8.388907   7.992072   7.446996
    28  H    6.314876   6.151692   4.837116   4.315670   4.247832
    29  H   10.415121   9.998380   8.539443   7.734305   7.858745
    30  H    9.595817   8.845760   7.367768   6.323028   6.951133
    31  O    7.947377   6.787191   5.438070   4.307326   5.389753
    32  H    8.463766   7.242261   5.984364   4.774708   6.115410
    33  H    8.240529   7.042546   5.697926   4.727814   5.493116
    34  C    6.993337   6.884203   6.677268   5.931016   7.653061
    35  H    6.383216   6.568397   6.275778   5.694951   7.026731
    36  H    6.027732   5.822846   5.916281   5.346277   7.098052
    37  H    8.293713   8.245304   8.104700   7.360914   9.089919
    38  C    7.735369   7.352740   6.883230   5.868423   7.791486
    39  H    8.620869   8.070944   7.728052   6.688449   8.772525
    40  H    8.925469   8.660771   8.064488   7.023596   8.800970
    41  C    6.346259   5.780359   5.072753   3.943723   5.896542
    42  H    6.124061   5.768008   4.868242   3.832283   5.392382
    43  H    5.291824   4.606392   4.084296   3.069754   5.123183
    44  C    7.212875   6.390295   5.469008   4.143446   6.161938
    45  O    7.082457   6.159113   5.015771   3.640536   5.481635
    46  N    8.408982   7.533653   6.689249   5.359755   7.431537
    47  H    9.114715   8.143828   7.211125   5.844618   7.859872
    48  H    8.725038   7.924626   7.230783   5.964651   8.083445
    49  Zn   6.545413   5.651950   4.237559   3.044409   4.211281
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349258   0.000000
     8  C    5.735504   6.124329   0.000000
     9  C    5.981903   6.198303   1.543605   0.000000
    10  C    5.006846   5.022762   2.548942   1.506592   0.000000
    11  C    3.780543   3.677855   3.082282   2.648758   1.386010
    12  N    5.601194   5.438184   3.877722   2.556441   1.404410
    13  C    4.979492   4.583802   4.788136   3.698661   2.262219
    14  N    3.782899   3.329017   4.458615   3.774154   2.287033
    15  H    4.464332   4.584333   7.737558   8.629558   8.057740
    16  H    5.433056   5.668257   9.284516  10.183211   9.588036
    17  H    4.242346   4.825077   7.881137   8.814593   8.314126
    18  H    4.369264   4.108936   9.123027   9.675272   8.754599
    19  H    4.103257   4.331151   9.212157   9.803089   8.950095
    20  H    3.235501   2.183099   7.788084   7.955449   6.781371
    21  H    2.118953   3.189463   6.709102   7.327821   6.656075
    22  H    1.078843   2.170432   5.171827   5.341255   4.442965
    23  H    5.026531   5.619350   1.097205   2.196304   2.834280
    24  H    5.647509   5.881840   1.097086   2.196646   2.838222
    25  H    6.718987   7.177252   1.094467   2.173701   3.482927
    26  H    6.889005   6.966275   2.172438   1.099632   2.137622
    27  H    6.396920   6.750002   2.169446   1.099805   2.135442
    28  H    3.253144   3.272776   2.960001   3.081862   2.219441
    29  H    6.559770   6.426187   4.329781   2.837502   2.154069
    30  H    5.603926   5.087111   5.839979   4.671322   3.296372
    31  O    4.289567   3.433878   7.635754   6.979674   5.492660
    32  H    5.102000   4.113323   8.421531   7.725328   6.221776
    33  H    4.405570   3.798302   7.925106   7.246990   5.803506
    34  C    7.586140   6.582936   9.107967   9.397310   8.583087
    35  H    6.959930   6.174151   7.717125   8.191315   7.583672
    36  H    7.282976   6.318316   9.818106  10.192587   9.295950
    37  H    9.013920   7.997125  10.164192  10.428017   9.677389
    38  C    7.479441   6.315373   9.032578   9.055882   8.085519
    39  H    8.511624   7.266736  10.578955  10.519553   9.450929
    40  H    8.336911   7.225406   8.860155   8.788552   7.951294
    41  C    5.500183   4.299976   7.738628   7.744221   6.637366
    42  H    4.858078   3.836622   6.281094   6.347673   5.345501
    43  H    4.984662   3.826151   8.157479   8.300815   7.183520
    44  C    5.519145   4.202898   7.967125   7.690185   6.403253
    45  O    4.643932   3.343007   7.335347   6.947657   5.559994
    46  N    6.778321   5.444979   9.069578   8.668863   7.367651
    47  H    7.096546   5.773356   9.384468   8.829270   7.467318
    48  H    7.539631   6.211993   9.722304   9.395441   8.160041
    49  Zn   3.075540   2.030424   6.066987   5.674218   4.246925
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208163   0.000000
    13  C    2.213172   1.363189   0.000000
    14  N    1.412224   2.215093   1.348410   0.000000
    15  H    6.828589   9.020600   8.563440   7.219532   0.000000
    16  H    8.341802  10.503612   9.975344   8.636289   1.774900
    17  H    7.151666   9.294175   8.893502   7.590544   1.780657
    18  H    7.391256   9.396077   8.600962   7.295216   2.553374
    19  H    7.648831   9.615327   8.884038   7.617349   3.107775
    20  H    5.402358   7.155295   6.184739   4.956875   4.042753
    21  H    5.535123   7.454145   7.000791   5.812919   3.616533
    22  H    3.401006   5.039017   4.575214   3.533531   5.303740
    23  H    3.064387   4.167103   4.911094   4.423279   7.181386
    24  H    3.047233   4.191119   4.930724   4.423436   7.142927
    25  H    4.161930   4.708723   5.744885   5.519663   8.474924
    26  H    3.324649   2.857270   4.074328   4.319515   9.312257
    27  H    3.341949   2.827190   4.055102   4.322294   9.339923
    28  H    1.077146   3.264101   3.236808   2.185453   5.842496
    29  H    3.190563   1.014883   2.118249   3.188978  10.016834
    30  H    3.262966   2.162366   1.078337   2.167594   9.298557
    31  O    4.596993   4.987471   3.663271   3.291118   7.909005
    32  H    5.348372   5.628923   4.269996   3.997303   8.405463
    33  H    4.995760   5.259566   4.011571   3.759146   8.312054
    34  C    7.545237   9.060068   8.428852   7.450452   6.129205
    35  H    6.623104   8.278929   7.869756   6.843410   5.382222
    36  H    8.100461   9.800452   9.044634   7.936000   5.315222
    37  H    8.736554  10.109206   9.522581   8.642368   7.408825
    38  C    7.097437   8.327149   7.579680   6.754693   6.963088
    39  H    8.436478   9.547636   8.663707   7.904551   7.962799
    40  H    7.193645   8.143678   7.571214   6.945814   8.067167
    41  C    5.487290   6.904106   6.047689   5.063138   5.694060
    42  H    4.238155   5.785857   5.128250   4.089299   5.383351
    43  H    5.901156   7.536419   6.624109   5.496754   4.761672
    44  C    5.315268   6.364996   5.314668   4.524343   6.715271
    45  O    4.453873   5.426167   4.267831   3.475719   6.701564
    46  N    6.400497   7.149005   6.065334   5.497537   7.920561
    47  H    6.589067   7.059506   5.906866   5.527639   8.692374
    48  H    7.199211   8.004774   6.982686   6.394083   8.181341
    49  Zn   3.058326   4.208011   3.066203   2.031241   6.307144
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764402   0.000000
    18  H    2.497719   3.107631   0.000000
    19  H    2.515457   2.557112   1.757509   0.000000
    20  H    4.940443   4.817080   2.784451   3.780222   0.000000
    21  H    4.083913   2.623019   3.875610   2.950516   4.220054
    22  H    6.280577   4.911462   5.412804   4.992910   4.248769
    23  H    8.622223   7.118637   8.544698   8.461226   7.396442
    24  H    8.775783   7.505137   8.621861   8.891145   7.309124
    25  H    9.997284   8.566120  10.025285  10.071975   8.821190
    26  H   10.933660   9.643551  10.396189  10.655422   8.578157
    27  H   10.810886   9.348118  10.332788  10.303588   8.652548
    28  H    7.389480   6.188563   6.629528   6.896872   4.915349
    29  H   11.502392  10.264370  10.406694  10.601503   8.142971
    30  H   10.647281   9.640171   9.085354   9.388081   6.540040
    31  O    8.876436   8.181862   6.862732   7.129659   4.348832
    32  H    9.340075   8.798048   7.179919   7.590115   4.603395
    33  H    9.166761   8.386015   7.211310   7.252549   4.906949
    34  C    7.386680   7.834726   6.252786   7.902484   5.216217
    35  H    6.880075   7.056252   6.184215   7.656759   5.270449
    36  H    6.253764   7.001700   5.018971   6.755798   4.544630
    37  H    8.601485   9.150742   7.565521   9.250591   6.612939
    38  C    8.257919   8.539518   6.737922   8.321401   5.071749
    39  H    9.029580   9.521403   7.296496   8.937941   5.735457
    40  H    9.510379   9.633262   8.153212   9.668254   6.351627
    41  C    7.034177   7.059986   5.315408   6.718391   3.218010
    42  H    6.947743   6.651188   5.565885   6.758823   3.489176
    43  H    5.910358   6.098088   4.032840   5.510170   2.191074
    44  C    7.967915   7.858048   5.976696   7.193231   3.423896
    45  O    7.940064   7.589281   5.930000   6.871150   3.167205
    46  N    9.098933   9.109324   7.015667   8.291489   4.551201
    47  H    9.837320   9.769347   7.670235   8.827873   5.097072
    48  H    9.330183   9.500758   7.304016   8.716025   5.074555
    49  Zn   7.537946   6.782807   5.780852   6.249485   3.202210
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556772   0.000000
    23  H    5.822310   4.388880   0.000000
    24  H    6.620002   5.279282   1.784645   0.000000
    25  H    7.519877   6.124156   1.768601   1.768154   0.000000
    26  H    8.290554   6.323244   3.093458   2.535570   2.490506
    27  H    7.676203   5.611718   2.531857   3.091533   2.486674
    28  H    4.789759   3.019057   2.767093   2.710688   4.043350
    29  H    8.384609   5.938428   4.722162   4.757042   4.991906
    30  H    7.678878   5.248842   5.965861   5.991865   6.768908
    31  O    6.251913   4.423771   7.382972   7.601887   8.705906
    32  H    7.015975   5.336167   8.234331   8.324744   9.494177
    33  H    6.260022   4.400972   7.582429   8.010262   8.970584
    34  C    8.449766   8.395025   9.272651   8.152040   9.914797
    35  H    7.722449   7.660248   7.909784   6.705146   8.440357
    36  H    7.856518   8.228148   9.793954   8.925331  10.674694
    37  H    9.875568   9.802460  10.425408   9.168577  10.909182
    38  C    8.692222   8.224612   9.254991   8.157905   9.908670
    39  H    9.700310   9.319325  10.765278   9.742674  11.486399
    40  H    9.684004   8.939033   9.270918   7.956327   9.647505
    41  C    6.839852   6.254892   7.796378   6.986836   8.712998
    42  H    6.277853   5.458203   6.391157   5.504698   7.237966
    43  H    6.048908   5.894336   8.037834   7.450469   9.149124
    44  C    7.163602   6.168744   8.027204   7.367389   8.996703
    45  O    6.484471   5.178939   7.312300   6.887419   8.403843
    46  N    8.440421   7.402753   9.206153   8.471728  10.081086
    47  H    8.873328   7.635248   9.527223   8.878159  10.405845
    48  H    9.080484   8.221975   9.897426   9.045150  10.702988
    49  Zn   5.138508   3.363223   5.854082   5.848698   7.160808
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761603   0.000000
    28  H    3.805847   3.846043   0.000000
    29  H    2.903606   2.852371   4.221869   0.000000
    30  H    4.956042   4.929611   4.248810   2.557286   0.000000
    31  O    7.548514   7.334200   5.017727   5.694896   3.343345
    32  H    8.208747   8.121687   5.776810   6.281181   3.794909
    33  H    7.892659   7.467252   5.438912   5.902075   3.652375
    34  C    9.467566  10.436120   7.055526   9.899730   8.838988
    35  H    8.259434   9.251364   6.007887   9.122798   8.468493
    36  H   10.429767  11.172813   7.512261  10.714379   9.435589
    37  H   10.381191  11.492671   8.298642  10.886500   9.886691
    38  C    9.077864  10.063983   6.823137   9.111783   7.832947
    39  H   10.552414  11.492788   8.225472  10.306984   8.754268
    40  H    8.613830   9.827147   7.040830   8.808725   7.826468
    41  C    7.966711   8.677608   5.187472   7.784426   6.356859
    42  H    6.566388   7.316982   3.877870   6.684194   5.642061
    43  H    8.674466   9.178303   5.454557   8.479086   6.956561
    44  C    7.916997   8.528731   5.291832   7.185607   5.391550
    45  O    7.284281   7.684543   4.557418   6.266398   4.312368
    46  N    8.792004   9.495249   6.495059   7.866407   5.946967
    47  H    8.942623   9.582131   6.831395   7.699953   5.611019
    48  H    9.462025  10.271784   7.221239   8.713035   6.897218
    49  Zn   6.246536   6.253869   3.223637   5.132512   3.342593
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977212   0.000000
    33  H    0.976542   1.615770   0.000000
    34  C    8.045790   7.973345   8.944988   0.000000
    35  H    8.104769   8.233773   8.959644   1.764278   0.000000
    36  H    8.041806   7.966090   8.860822   1.749549   2.868294
    37  H    9.250114   9.097803  10.176805   1.440384   2.690409
    38  C    7.097142   6.897647   8.043573   1.602459   2.812593
    39  H    7.635759   7.246175   8.565771   2.644638   4.259938
    40  H    7.760233   7.574760   8.729169   2.584494   3.205705
    41  C    5.314251   5.266619   6.223025   2.733923   3.140617
    42  H    5.234042   5.420464   6.102771   3.368971   2.941897
    43  H    5.340615   5.343823   6.148688   3.123870   3.566322
    44  C    4.174717   3.957581   5.128346   4.092396   4.601660
    45  O    2.924145   2.848171   3.879990   5.200021   5.421184
    46  N    4.780830   4.307957   5.728971   4.461089   5.318767
    47  H    4.452417   3.833871   5.366201   5.469373   6.288744
    48  H    5.781510   5.291159   6.722803   3.983587   5.108551
    49  Zn   2.063893   2.674047   2.780108   6.532512   6.296864
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.690859   0.000000
    38  C    2.747439   2.247229   0.000000
    39  H    3.131203   2.734661   1.651762   0.000000
    40  H    4.164751   2.603147   1.634594   2.689104   0.000000
    41  C    3.126223   3.973418   2.026536   3.119677   3.145075
    42  H    4.039209   4.615166   2.958652   4.383946   3.501964
    43  H    2.722937   4.476648   2.916326   3.657542   4.313892
    44  C    4.430125   5.149443   2.944784   3.569415   3.784907
    45  O    5.435473   6.347815   4.180364   4.865164   4.891458
    46  N    4.887096   5.218818   3.017769   3.098799   3.691446
    47  H    5.878696   6.173030   3.992240   3.938187   4.484392
    48  H    4.469452   4.528500   2.479464   2.186647   3.194398
    49  Zn   6.665345   7.814422   5.808125   6.711264   6.434358
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.489661   0.000000
    43  H    1.360947   2.318221   0.000000
    44  C    1.530324   2.317267   2.278768   0.000000
    45  O    2.481136   2.676833   2.908995   1.301338   0.000000
    46  N    2.475111   3.453610   3.254550   1.340106   2.273474
    47  H    3.409198   4.223013   4.118110   2.046685   2.487426
    48  H    2.651813   3.820141   3.439157   2.060123   3.203568
    49  Zn   3.891540   3.428133   3.999972   3.196881   1.988598
                   46         47         48         49
    46  N    0.000000
    47  H    1.017137   0.000000
    48  H    1.019175   1.754863   0.000000
    49  Zn   4.257558   4.345037   5.185145   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.199006   -4.431487    1.216871
      2          6           0        3.242891   -3.742308   -0.176060
      3          6           0        1.994319   -2.965492   -0.484030
      4          6           0        1.778882   -1.620045   -0.725676
      5          7           0        0.719494   -3.548395   -0.559193
      6          6           0       -0.208467   -2.584574   -0.824452
      7          7           0        0.403687   -1.386447   -0.925729
      8          6           0       -4.255673   -1.354046    3.048780
      9          6           0       -4.880332   -0.288711    2.122725
     10          6           0       -3.948863    0.176687    1.033878
     11          6           0       -2.633271   -0.135038    0.728803
     12          7           0       -4.329782    1.105916    0.052145
     13          6           0       -3.286657    1.329415   -0.796514
     14          7           0       -2.227084    0.588296   -0.414077
     15          1           0        3.045664   -3.700090    2.020985
     16          1           0        4.144806   -4.950219    1.405085
     17          1           0        2.400603   -5.185078    1.279741
     18          1           0        4.092994   -3.050002   -0.215128
     19          1           0        3.421392   -4.493074   -0.960335
     20          1           0        2.509068   -0.829306   -0.774461
     21          1           0        0.519470   -4.534814   -0.428686
     22          1           0       -1.265861   -2.773309   -0.925451
     23          1           0       -3.973171   -2.254939    2.489814
     24          1           0       -3.369725   -0.965969    3.566553
     25          1           0       -4.980584   -1.652230    3.812618
     26          1           0       -5.196547    0.576761    2.722857
     27          1           0       -5.791769   -0.699016    1.663919
     28          1           0       -1.969340   -0.803172    1.251332
     29          1           0       -5.244424    1.540438   -0.015748
     30          1           0       -3.322246    2.003119   -1.637744
     31          8           0       -0.600710    0.928106   -3.255010
     32          1           0       -0.098646    1.685353   -3.614805
     33          1           0       -1.010355    0.398378   -3.965793
     34          6           0        4.116272    2.231869    3.131306
     35          1           0        2.927058    1.290627    4.032700
     36          1           0        5.209079    1.146849    2.300991
     37          1           0        4.762513    3.254103    3.913686
     38          6           0        3.455171    3.250643    2.085878
     39          1           0        4.661367    4.064002    1.303666
     40          1           0        2.568786    4.296076    2.976547
     41          6           0        2.469118    1.868201    0.979804
     42          1           0        1.231438    1.353200    1.629428
     43          1           0        3.187110    0.812647    0.508135
     44          6           0        1.872122    2.498362   -0.280508
     45          8           0        0.937411    1.913361   -0.971573
     46          7           0        2.288100    3.715036   -0.658063
     47          1           0        1.846037    4.179416   -1.447682
     48          1           0        3.057536    4.180150   -0.178111
     49         30           0       -0.384129    0.455222   -1.257729
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1972012      0.1512357      0.1207292
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1893.2490980260 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12288 LenP2D=   46978.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000704    0.000000   -0.001281 Ang=  -0.17 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.55492643     A.U. after   10 cycles
            NFock= 10  Conv=0.96D-08     -V/T= 1.9614
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12288 LenP2D=   46978.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000714031   -0.000175173    0.001157452
      3        6          -0.000410418    0.000784184   -0.001207770
      4        6           0.000253835    0.000467663    0.000567887
      5        7           0.000356616   -0.000183122    0.000370629
      6        6           0.000511186   -0.000143166    0.000904902
      7        7          -0.001607786   -0.000256366   -0.001623497
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000273324    0.000410823   -0.000319725
     10        6          -0.000401265   -0.000170160    0.000476263
     11        6           0.000539119   -0.000190446   -0.000012916
     12        7          -0.000139749    0.000329093   -0.000393390
     13        6           0.000013012   -0.000949321   -0.000346519
     14        7           0.000021547    0.000716324    0.000508190
     15        1          -0.000439066    0.000681266   -0.000758299
     16        1          -0.000002103   -0.000233622   -0.000131531
     17        1          -0.000356142   -0.000986623   -0.000282011
     18        1           0.000464180    0.000864072    0.000101208
     19        1           0.000576192   -0.000223463    0.000979973
     20        1           0.000095721    0.000703782   -0.000259392
     21        1          -0.000107631   -0.000318394   -0.000220682
     22        1          -0.000260195   -0.000146870   -0.000268893
     23        1           0.000010003   -0.000007649    0.000093036
     24        1          -0.000006083    0.000135953    0.000060682
     25        1          -0.000041232   -0.000064785   -0.000067245
     26        1          -0.000065434   -0.000000860    0.000012381
     27        1           0.000166315   -0.000201663   -0.000062621
     28        1          -0.000069460    0.000097904    0.000063723
     29        1          -0.000019281   -0.000023086   -0.000034619
     30        1           0.000110219   -0.000030532    0.000055001
     31        8          -0.001136102    0.000033464   -0.000178495
     32        1           0.000077172    0.000014471   -0.000161864
     33        1           0.000353138   -0.000089030    0.000049524
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.048342734   -0.054040035   -0.046806857
     36        1           0.069147402   -0.041762383    0.030304112
     37        1           0.003346405    0.086610080   -0.020386171
     38        6          -0.001361027    0.016535296    0.011902486
     39        1           0.054585160    0.052411587    0.039751942
     40        1          -0.061932558    0.048846515   -0.041652349
     41        6           0.013725123    0.027911041    0.010022775
     42        1          -0.072864312   -0.046358238   -0.030377039
     43        1           0.058650451   -0.057476118    0.025879974
     44        6           0.006667804    0.000828859    0.003356346
     45        8          -0.002755431   -0.000707727    0.001333207
     46        7          -0.002822608   -0.001409291   -0.002207396
     47        1          -0.002501638   -0.000141027    0.000460820
     48        1           0.004394281    0.002835805    0.000375345
     49       30           0.000896092   -0.001137085    0.001962662
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.086610080 RMS     0.019431612

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.090904453 RMS     0.015739883
 Search for a local minimum.
 Step number  90 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   90   64
 ITU=  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01081825 RMS(Int)=  0.00004312
 Iteration  2 RMS(Cart)=  0.00017675 RMS(Int)=  0.00001236
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001236
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00053   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00049   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00034   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00024   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00033   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00032   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.01662   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.03297   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.01767   0.00000   0.00000   0.00000   4.72044
    R1        2.93799  -0.00174   0.00000  -0.00095  -0.00095   2.93704
    R2        2.07445  -0.00110   0.00000  -0.00060  -0.00061   2.07384
    R3        2.06927  -0.00008   0.00000  -0.00004  -0.00004   2.06923
    R4        2.07810  -0.00106   0.00000  -0.00058  -0.00058   2.07751
    R5        2.83913   0.00008   0.00000   0.00003   0.00003   2.83916
    R6        2.07310  -0.00098   0.00000  -0.00054  -0.00054   2.07256
    R7        2.07921  -0.00095   0.00000  -0.00052  -0.00052   2.07869
    R8        2.61509  -0.00033   0.00000  -0.00013  -0.00013   2.61496
    R9        2.65276  -0.00018   0.00000  -0.00013  -0.00013   2.65263
   R10        2.66294  -0.00036   0.00000  -0.00018  -0.00018   2.66276
   R11        2.03602  -0.00063   0.00000  -0.00035  -0.00035   2.03567
   R12        2.57754  -0.00001   0.00000  -0.00006  -0.00006   2.57748
   R13        1.91792  -0.00036   0.00000  -0.00020  -0.00020   1.91772
   R14        2.54973  -0.00007   0.00000  -0.00004  -0.00004   2.54969
   R15        2.03872  -0.00026   0.00000  -0.00015  -0.00015   2.03857
   R16        3.83695   0.00055   0.00000   0.00031   0.00031   3.83726
   R17        2.91699  -0.00015   0.00000  -0.00008  -0.00008   2.91691
   R18        2.07342  -0.00004   0.00000  -0.00002  -0.00002   2.07339
   R19        2.07319  -0.00006   0.00000  -0.00003  -0.00003   2.07316
   R20        2.06824  -0.00009   0.00000  -0.00005  -0.00005   2.06819
   R21        2.84705  -0.00074   0.00000  -0.00034  -0.00034   2.84671
   R22        2.07800  -0.00003   0.00000  -0.00002  -0.00002   2.07799
   R23        2.07833   0.00000   0.00000   0.00000   0.00000   2.07833
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   R25        2.65395   0.00021   0.00000   0.00010   0.00010   2.65405
   R26        2.66872  -0.00047   0.00000  -0.00018  -0.00017   2.66854
   R27        2.03551   0.00012   0.00000   0.00007   0.00007   2.03558
   R28        2.57605  -0.00029   0.00000  -0.00019  -0.00019   2.57586
   R29        1.91785  -0.00001   0.00000   0.00000   0.00000   1.91785
   R30        2.54813   0.00023   0.00000   0.00012   0.00012   2.54824
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   R37        3.30617  -0.08618   0.00000  -0.04740  -0.04740   3.25877
   R38        2.72193  -0.08622   0.00000  -0.04742  -0.04742   2.67451
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   A18        2.13328  -0.00014   0.00000  -0.00006  -0.00006   2.13323
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   A21        2.18671   0.00008   0.00000   0.00004   0.00004   2.18676
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   A31        1.89965  -0.00012   0.00000  -0.00006  -0.00007   1.89958
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   A38        1.90299   0.00015   0.00000   0.00004   0.00004   1.90303
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   A44        2.23673   0.00007   0.00000   0.00005   0.00005   2.23678
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   A50        2.16862   0.00007   0.00000   0.00002   0.00002   2.16864
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   A52        1.85983   0.00038   0.00000   0.00019   0.00019   1.86002
   A53        2.16945   0.00048   0.00000   0.00044   0.00044   2.16989
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   D106       1.33247  -0.00928   0.00000  -0.00507  -0.00504   1.32742
   D107      -2.84254  -0.00353   0.00000  -0.00200  -0.00200  -2.84454
   D108       0.25388  -0.00146   0.00000  -0.00089  -0.00090   0.25298
   D109      -0.74023  -0.00463   0.00000  -0.00256  -0.00255  -0.74278
   D110       2.35618  -0.00256   0.00000  -0.00146  -0.00145   2.35473
   D111       1.22126   0.00321   0.00000   0.00180   0.00179   1.22304
   D112      -1.96551   0.00528   0.00000   0.00290   0.00289  -1.96262
   D113      -0.67656   0.00044   0.00000   0.00028   0.00028  -0.67628
   D114       1.47004   0.00055   0.00000   0.00057   0.00058   1.47061
   D115      -2.76217   0.00052   0.00000   0.00035   0.00036  -2.76181
   D116       2.56112  -0.00006   0.00000  -0.00017  -0.00017   2.56095
   D117      -1.57547   0.00005   0.00000   0.00013   0.00013  -1.57534
   D118       0.47551   0.00002   0.00000  -0.00009  -0.00009   0.47542
   D119      -3.05279  -0.00244   0.00000  -0.00134  -0.00134  -3.05413
   D120       0.11114  -0.00332   0.00000  -0.00182  -0.00182   0.10932
   D121       0.04517  -0.00054   0.00000  -0.00030  -0.00030   0.04487
   D122      -3.07408  -0.00141   0.00000  -0.00078  -0.00078  -3.07486
         Item               Value     Threshold  Converged?
 Maximum Force            0.090904     0.000450     NO 
 RMS     Force            0.015806     0.000300     NO 
 Maximum Displacement     0.081480     0.001800     NO 
 RMS     Displacement     0.010804     0.001200     NO 
 Predicted change in Energy=-5.021538D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.074747    2.873900    0.335202
      3          6           0       -2.704691    2.556614   -0.193514
      4          6           0       -2.156573    1.390970   -0.699165
      5          7           0       -1.657073    3.489854   -0.237854
      6          6           0       -0.536776    2.895354   -0.739699
      7          7           0       -0.802859    1.604196   -1.027010
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.894850    1.616502    1.414051
     10          6           0        4.008415    1.083328    0.318954
     11          6           0        2.631899    1.042486    0.163617
     12          7           0        4.514571    0.479050   -0.843446
     13          6           0        3.482681    0.102085   -1.650360
     14          7           0        2.311548    0.428689   -1.067132
     15          1           0       -3.621645    2.531668    2.466377
     16          1           0       -5.085929    3.489681    2.170563
     17          1           0       -3.500560    4.240283    1.981548
     18          1           0       -4.699732    1.980089    0.219620
     19          1           0       -4.542277    3.657618   -0.278959
     20          1           0       -2.641463    0.440989   -0.850312
     21          1           0       -1.722609    4.456422    0.064310
     22          1           0        0.408799    3.397928   -0.870250
     23          1           0        3.529239    3.144450    2.204109
     24          1           0        3.433570    1.578013    3.053728
     25          1           0        4.809825    2.655225    3.321504
     26          1           0        5.504782    0.795489    1.817899
     27          1           0        5.598304    2.344218    0.983759
     28          1           0        1.874599    1.392965    0.844778
     29          1           0        5.499316    0.347898   -1.050952
     30          1           0        3.605047   -0.385166   -2.604514
     31          8           0        0.525533    0.096896   -3.811660
     32          1           0        0.214039   -0.704660   -4.275820
     33          1           0        0.688105    0.831878   -4.433741
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.919670   -2.481163    3.477735
     36          1           0       -4.302053   -2.728671    1.980431
     37          1           0       -3.124261   -4.802203    3.113686
     38          6           0       -2.086366   -4.124166    1.240249
     39          1           0       -3.086646   -5.098504    0.405405
     40          1           0       -0.862717   -4.976410    1.844039
     41          6           0       -1.652861   -2.377473    0.353545
     42          1           0       -0.560031   -1.650937    1.000713
     43          1           0       -2.668371   -1.534564    0.144395
     44          6           0       -1.054709   -2.591022   -1.037892
     45          8           0       -0.405751   -1.653876   -1.663313
     46          7           0       -1.159129   -3.797493   -1.611493
     47          1           0       -0.701645   -3.977736   -2.501379
     48          1           0       -1.707823   -4.537899   -1.179158
     49         30           0        0.419038    0.153060   -1.751207
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.554216   0.000000
     3  C    2.547851   1.502419   0.000000
     4  C    3.699929   2.635980   1.383779   0.000000
     5  N    3.175413   2.559870   1.403712   2.206269   0.000000
     6  C    4.380500   3.697716   2.261177   2.211008   1.363944
     7  N    4.655463   3.764707   2.284465   1.409073   2.215436
     8  C    8.270355   8.504759   7.357917   7.123208   6.524919
     9  C    9.124580   9.121328   7.824392   7.364720   7.011842
    10  C    8.506288   8.279125   6.891951   6.256059   6.180547
    11  C    7.260137   6.954324   5.558716   4.878042   4.954399
    12  N    9.417798   8.994492   7.540320   6.734728   6.893538
    13  C    8.904821   8.290966   6.814007   5.862352   6.315792
    14  N    7.569117   6.980713   5.518508   4.585355   5.080196
    15  H    1.097430   2.205523   2.813618   3.669916   3.477143
    16  H    1.094987   2.184085   3.482781   4.606632   4.190170
    17  H    1.099374   2.215208   2.863397   4.136558   2.981163
    18  H    2.180558   1.096751   2.117367   2.767469   3.427308
    19  H    2.188723   1.099996   2.143883   3.317507   2.890370
    20  H    4.172243   3.062483   2.216134   1.077231   3.261857
    21  H    3.146696   2.847860   2.154119   3.188764   1.014816
    22  H    5.222567   4.672248   3.295391   3.261638   2.162453
    23  H    7.602407   7.834961   6.704926   6.620585   5.742849
    24  H    7.789751   8.089779   7.012880   6.735643   6.356437
    25  H    9.020439   9.375576   8.296567   8.142162   7.428755
    26  H    9.891231   9.913907   8.633817   8.086196   7.923250
    27  H    9.744921   9.709227   8.388731   7.992435   7.446161
    28  H    6.314783   6.152036   4.837564   4.316724   4.247557
    29  H   10.414750   9.998239   8.539283   7.734622   7.857921
    30  H    9.595103   8.845489   7.367482   6.323075   6.950308
    31  O    7.947129   6.787546   5.438340   4.307661   5.389622
    32  H    8.463816   7.243017   5.984991   4.775346   6.115569
    33  H    8.240048   7.042544   5.697833   4.727772   5.492738
    34  C    6.993337   6.884842   6.677433   5.930764   7.652553
    35  H    6.389404   6.572410   6.282795   5.700528   7.037585
    36  H    6.043126   5.843565   5.933956   5.362346   7.112437
    37  H    8.264682   8.218635   8.078725   7.336868   9.063314
    38  C    7.712447   7.331146   6.860818   5.846621   7.768036
    39  H    8.581331   8.033711   7.688005   6.648186   8.730256
    40  H    8.880516   8.615166   8.018163   6.977497   8.754593
    41  C    6.348144   5.782974   5.074528   3.945008   5.897059
    42  H    6.126719   5.768040   4.871266   3.832979   5.400489
    43  H    5.312587   4.631291   4.105269   3.087438   5.139418
    44  C    7.214622   6.393073   5.471158   4.145491   6.162788
    45  O    7.083281   6.160873   5.017336   3.642258   5.482309
    46  N    8.410642   7.536441   6.691345   5.361658   7.432380
    47  H    9.116512   8.146712   7.213609   5.847032   7.861380
    48  H    8.725668   7.926561   7.231691   5.965170   8.082911
    49  Zn   6.545247   5.652449   4.238062   3.045157   4.211256
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349236   0.000000
     8  C    5.734958   6.124606   0.000000
     9  C    5.981360   6.198614   1.543563   0.000000
    10  C    5.006291   5.023075   2.548626   1.506413   0.000000
    11  C    3.780159   3.678407   3.081685   2.648400   1.385854
    12  N    5.600482   5.438263   3.877488   2.556307   1.404464
    13  C    4.978724   4.583749   4.787764   3.698418   2.262174
    14  N    3.782143   3.329108   4.457932   3.773674   2.286732
    15  H    4.464034   4.583613   7.738128   8.629925   8.057725
    16  H    5.433014   5.667822   9.284542  10.183175   9.587809
    17  H    4.242409   4.824724   7.880670   8.814147   8.313560
    18  H    4.369004   4.108649   9.123196   9.675477   8.754762
    19  H    4.103336   4.331209   9.211549   9.802643   8.949793
    20  H    3.235097   2.182827   7.788973   7.956455   6.782378
    21  H    2.118859   3.189375   6.707707   7.326507   6.654866
    22  H    1.078766   2.170291   5.170673   5.340053   4.441712
    23  H    5.025986   5.619572   1.097192   2.196295   2.834015
    24  H    5.647046   5.882214   1.097071   2.196671   2.837984
    25  H    6.718420   7.177496   1.094438   2.173603   3.482588
    26  H    6.888481   6.966624   2.172442   1.099623   2.137476
    27  H    6.396348   6.750238   2.169476   1.099804   2.135311
    28  H    3.253071   3.273681   2.959347   3.081551   2.219355
    29  H    6.559026   6.426217   4.329631   2.837424   2.154132
    30  H    5.603040   5.086818   5.839619   4.671096   3.296339
    31  O    4.289151   3.433781   7.635207   6.979125   5.492312
    32  H    5.101763   4.113352   8.421065   7.724793   6.221426
    33  H    4.405022   3.798061   7.924381   7.246310   5.803085
    34  C    7.584887   6.581535   9.107967   9.396966   8.582237
    35  H    6.971806   6.183053   7.742892   8.215067   7.604320
    36  H    7.294250   6.329517   9.812853  10.187460   9.292778
    37  H    8.988662   7.973469  10.145071  10.411276   9.660490
    38  C    7.456211   6.293010   9.015087   9.040069   8.069271
    39  H    8.468464   7.224519  10.536638  10.479167   9.410760
    40  H    8.291357   7.179893   8.832946   8.763615   7.923019
    41  C    5.499413   4.299084   7.737724   7.742676   6.635389
    42  H    4.868094   3.842722   6.306797   6.372027   5.367653
    43  H    4.994947   3.834597   8.150298   8.291173   7.173793
    44  C    5.518831   4.202785   7.965949   7.688468   6.401336
    45  O    4.643892   3.343293   7.335017   6.947079   5.559364
    46  N    6.778020   5.444887   9.068192   8.666944   7.365633
    47  H    7.097187   5.774251   9.384349   8.828751   7.466814
    48  H    7.537754   6.210269   9.718694   9.391308   8.155851
    49  Zn   3.075209   2.030589   6.066672   5.673924   4.246715
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208187   0.000000
    13  C    2.213300   1.363088   0.000000
    14  N    1.412132   2.214922   1.348472   0.000000
    15  H    6.828410   9.020320   8.562817   7.218794   0.000000
    16  H    8.341550  10.503225   9.974785   8.635682   1.774661
    17  H    7.151072   9.293535   8.892755   7.589683   1.780192
    18  H    7.391552   9.396095   8.600907   7.295246   2.552338
    19  H    7.648764   9.615011   8.883834   7.617225   3.106798
    20  H    5.403536   7.156138   6.185472   4.957769   4.041302
    21  H    5.534127   7.452914   6.999671   5.811817   3.616758
    22  H    3.399876   5.037651   4.573828   3.532081   5.303581
    23  H    3.063834   4.166873   4.910711   4.422572   7.181882
    24  H    3.046671   4.190973   4.930438   4.422823   7.143563
    25  H    4.161314   4.708473   5.744498   5.518965   8.475623
    26  H    3.324321   2.857168   4.074128   4.319107   9.312707
    27  H    3.341660   2.827014   4.054825   4.321825   9.340275
    28  H    1.077181   3.264168   3.236976   2.185441   5.842510
    29  H    3.190566   1.014881   2.118143   3.188833  10.016605
    30  H    3.263091   2.162282   1.078331   2.167728   9.297684
    31  O    4.597146   4.986859   3.662782   3.291257   7.908283
    32  H    5.348568   5.628227   4.269414   3.997462   8.404969
    33  H    4.995838   5.258949   4.011167   3.759280   8.311128
    34  C    7.544236   9.058818   8.427166   7.448849   6.128961
    35  H    6.642007   8.296681   7.883903   6.857569   5.389623
    36  H    8.099514   9.797786   9.044219   7.937019   5.326374
    37  H    8.717607  10.094665   9.507883   8.624933   7.379164
    38  C    7.079227   8.312866   7.565124   6.737517   6.939784
    39  H    8.394759   9.510375   8.627187   7.865031   7.921702
    40  H    7.159837   8.117871   7.542176   6.911292   8.023105
    41  C    5.485560   6.901430   6.044637   5.060574   5.695598
    42  H    4.259540   5.804252   5.142450   4.104484   5.386635
    43  H    5.893592   7.524967   6.613260   5.488329   4.778553
    44  C    5.313858   6.362392   5.311860   4.522300   6.716473
    45  O    4.453691   5.425045   4.266552   3.475086   6.701873
    46  N    6.399087   7.146298   6.062559   5.495684   7.921571
    47  H    6.589185   7.058370   5.905739   5.527474   8.693522
    48  H    7.195619   8.000041   6.978024   6.390218   8.181162
    49  Zn   3.058494   4.207575   3.065726   2.031139   6.306577
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764234   0.000000
    18  H    2.496837   3.106586   0.000000
    19  H    2.514740   2.556279   1.757121   0.000000
    20  H    4.939193   4.815819   2.783892   3.779715   0.000000
    21  H    4.084459   2.623666   3.875513   2.950669   4.219541
    22  H    6.280685   4.911762   5.412501   4.993017   4.248292
    23  H    8.622147   7.118178   8.544583   8.460398   7.397009
    24  H    8.775894   7.504626   8.622321   8.890765   7.310292
    25  H    9.997345   8.565651  10.025425  10.071243   8.822050
    26  H   10.933719   9.643110  10.396628  10.655139   8.579413
    27  H   10.810801   9.347725  10.332765  10.302954   8.653314
    28  H    7.389375   6.188036   6.630034   6.896936   4.916747
    29  H   11.502016  10.263746  10.406679  10.601123   8.143783
    30  H   10.646543   9.639315   9.085126   9.387822   6.540538
    31  O    8.876175   8.181585   6.863018   7.130316   4.349464
    32  H    9.340129   8.798032   7.180669   7.591239   4.604401
    33  H    9.166254   8.385587   7.211167   7.252856   4.907115
    34  C    7.386927   7.834076   6.254035   7.903086   5.216325
    35  H    6.883667   7.065098   6.184402   7.659990   5.271806
    36  H    6.270448   7.014892   5.042919   6.778439   4.562610
    37  H    8.572804   9.120849   7.540373   9.224390   6.590708
    38  C    8.236112   8.515484   6.718132   8.300341   5.051655
    39  H    8.992766   9.479899   7.262441   8.902634   5.697455
    40  H    9.466616   9.587729   8.108902   9.622511   6.306478
    41  C    7.036406   7.061096   5.318807   6.720946   3.220300
    42  H    6.948256   6.656968   5.561617   6.758447   3.483505
    43  H    5.932367   6.116904   4.060156   5.536199   2.212007
    44  C    7.969935   7.859130   5.980182   7.196152   3.427252
    45  O    7.940961   7.589728   5.932067   6.873082   3.169832
    46  N    9.100913   9.110328   7.019209   8.294578   4.554277
    47  H    9.839273   9.770690   7.673605   8.831094   5.100396
    48  H    9.331359   9.500549   7.307001   8.718428   5.076332
    49  Zn   7.537770   6.782485   5.781349   6.250127   3.203307
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556700   0.000000
    23  H    5.820818   4.387833   0.000000
    24  H    6.618764   5.278156   1.784581   0.000000
    25  H    7.518398   6.123025   1.768562   1.768097   0.000000
    26  H    8.289312   6.322015   3.093468   2.535654   2.490464
    27  H    7.674800   5.610580   2.531927   3.091588   2.486659
    28  H    4.788925   3.018238   2.766462   2.709999   4.042650
    29  H    8.383316   5.937061   4.722005   4.756983   4.991746
    30  H    7.677729   5.247425   5.965467   5.991593   6.768542
    31  O    6.251620   4.422932   7.382365   7.601575   8.705299
    32  H    7.015989   5.335454   8.233813   8.324558   9.493651
    33  H    6.259499   4.400123   7.581628   8.009774   8.969782
    34  C    8.449306   8.393299   9.272489   8.152281   9.915035
    35  H    7.734363   7.674011   7.934750   6.731558   8.467171
    36  H    7.870871   8.237337   9.791461   8.918484  10.668230
    37  H    9.848119   9.777341  10.404118   9.149639  10.890644
    38  C    8.668428   8.201338   9.235628   8.140838   9.891876
    39  H    9.657824   9.275494  10.721547   9.700655  11.444571
    40  H    9.637695   8.894585   9.239442   7.929810   9.623018
    41  C    6.840369   6.253269   7.795536   6.986318   8.712241
    42  H    6.287151   5.470847   6.416076   5.530808   7.263914
    43  H    6.065706   5.901521   8.034050   7.442180   9.141759
    44  C    7.164314   6.167453   8.026132   7.366604   8.995565
    45  O    6.484947   5.178143   7.311979   6.887378   8.403510
    46  N    8.441146   7.401481   9.204900   8.470729  10.079704
    47  H    8.874691   7.635056   9.527199   8.878377  10.405692
    48  H    9.079881   8.219054   9.894028   9.041882  10.699379
    49  Zn   5.138257   3.362344   5.853742   5.848529   7.160463
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761560   0.000000
    28  H    3.805545   3.845800   0.000000
    29  H    2.903562   2.852217   4.221911   0.000000
    30  H    4.955873   4.929332   4.248979   2.557184   0.000000
    31  O    7.548039   7.333451   5.018186   5.694122   3.342603
    32  H    8.208278   8.120908   5.777371   6.280271   3.793979
    33  H    7.892066   7.466360   5.439241   5.901292   3.651824
    34  C    9.467403  10.435667   7.054860   9.898532   8.836967
    35  H    8.283357   9.274920   6.028085   9.140785   8.479944
    36  H   10.422099  11.168913   7.511899  10.710807   9.435887
    37  H   10.366948  11.475672   8.277478  10.873538   9.873784
    38  C    9.064338  10.047881   6.803262   9.098985   7.820134
    39  H   10.514130  11.452378   8.182064  10.271466   8.720890
    40  H    8.594216   9.801860   7.004310   8.786620   7.799363
    41  C    7.965167   8.675882   5.186569   7.781639   6.353346
    42  H    6.590505   7.340752   3.900907   6.702265   5.652231
    43  H    8.661998   9.169918   5.449728   8.466619   6.945027
    44  C    7.915234   8.526796   5.291261   7.182804   5.388268
    45  O    7.283724   7.683776   4.557824   6.265134   4.310683
    46  N    8.789990   9.493094   6.494431   7.863419   5.943689
    47  H    8.942012   9.581369   6.832147   7.698491   5.609349
    48  H    9.457751  10.267484   7.218394   8.708060   6.892273
    49  Zn   6.246281   6.253480   3.224153   5.132012   3.341927
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977224   0.000000
    33  H    0.976531   1.615744   0.000000
    34  C    8.044148   7.971880   8.943284   0.000000
    35  H    8.109296   8.235672   8.964830   1.739165   0.000000
    36  H    8.052188   7.976991   8.872474   1.724465   2.824699
    37  H    9.234857   9.085092  10.160741   1.415289   2.640227
    38  C    7.082455   6.885630   8.028339   1.592419   2.780933
    39  H    7.604187   7.219020   8.534372   2.610411   4.201371
    40  H    7.723510   7.540552   8.692052   2.552983   3.164233
    41  C    5.311953   5.264470   6.220785   2.734683   3.137275
    42  H    5.233766   5.416311   6.103729   3.350811   2.945086
    43  H    5.339762   5.341847   6.150228   3.106900   3.545103
    44  C    4.173232   3.956294   5.126933   4.092614   4.599033
    45  O    2.923677   2.847866   3.879531   5.199054   5.422797
    46  N    4.779653   4.306953   5.727864   4.461163   5.311440
    47  H    4.452575   3.834076   5.366359   5.469064   6.282764
    48  H    5.779211   5.289290   6.720661   3.982755   5.095261
    49  Zn   2.063968   2.674206   2.780140   6.530846   6.304801
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.640265   0.000000
    38  C    2.721130   2.246492   0.000000
    39  H    3.094193   2.724701   1.626917   0.000000
    40  H    4.110957   2.599410   1.608787   2.651496   0.000000
    41  C    3.128628   3.957613   2.006266   3.076107   3.098446
    42  H    4.015481   4.579345   2.916151   4.315541   3.444065
    43  H    2.732368   4.438692   2.871527   3.597882   4.242108
    44  C    4.435590   5.138867   2.933389   3.535440   3.745992
    45  O    5.441804   6.334191   4.166230   4.830347   4.852789
    46  N    4.891040   5.215218   3.016441   3.078284   3.663114
    47  H    5.883003   6.170718   3.992327   3.923486   4.461609
    48  H    4.470608   4.528207   2.483545   2.173998   3.169576
    49  Zn   6.672196   7.795946   5.789690   6.672310   6.393758
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.463202   0.000000
    43  H    1.336226   2.278579   0.000000
    44  C    1.529538   2.298777   2.262258   0.000000
    45  O    2.479233   2.668492   2.898533   1.300208   0.000000
    46  N    2.474188   3.433693   3.237562   1.339961   2.272742
    47  H    3.408261   4.206982   4.103318   2.046809   2.488017
    48  H    2.649460   3.795235   3.419717   2.058359   3.201154
    49  Zn   3.889261   3.433081   3.996683   3.195424   1.988220
                   46         47         48         49
    46  N    0.000000
    47  H    1.016698   0.000000
    48  H    1.017929   1.753410   0.000000
    49  Zn   4.256407   4.345361   5.182265   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.209658   -4.424849    1.211443
      2          6           0        3.251821   -3.734769   -0.180534
      3          6           0        2.001639   -2.960192   -0.487679
      4          6           0        1.783764   -1.614936   -0.727807
      5          7           0        0.727855   -3.545129   -0.563380
      6          6           0       -0.201738   -2.582613   -0.827509
      7          7           0        0.408260   -1.383291   -0.927348
      8          6           0       -4.252613   -1.367399    3.045915
      9          6           0       -4.879469   -0.302202    2.121257
     10          6           0       -3.948669    0.166846    1.033652
     11          6           0       -2.632361   -0.141446    0.728889
     12          7           0       -4.331352    1.096570    0.052995
     13          6           0       -3.288465    1.323631   -0.794848
     14          7           0       -2.227438    0.584273   -0.412814
     15          1           0        3.055067   -3.694492    2.015826
     16          1           0        4.156579   -4.941730    1.398987
     17          1           0        2.412972   -5.179845    1.273851
     18          1           0        4.100345   -3.040949   -0.219057
     19          1           0        3.431652   -4.484427   -0.965178
     20          1           0        2.512516   -0.823069   -0.775713
     21          1           0        0.529580   -4.531939   -0.433978
     22          1           0       -1.258748   -2.772984   -0.928625
     23          1           0       -3.967774   -2.266803    2.485763
     24          1           0       -3.367773   -0.978090    3.564626
     25          1           0       -4.977094   -1.668399    3.809015
     26          1           0       -5.197955    0.561651    2.722503
     27          1           0       -5.789778   -0.713905    1.661467
     28          1           0       -1.967143   -0.808820    1.250825
     29          1           0       -5.246967    1.529060   -0.014721
     30          1           0       -3.325241    1.998373   -1.635186
     31          8           0       -0.601810    0.931910   -3.253386
     32          1           0       -0.101741    1.690929   -3.612256
     33          1           0       -1.010040    0.402014   -3.964843
     34          6           0        4.110691    2.238502    3.133590
     35          1           0        2.948084    1.304234    4.028119
     36          1           0        5.198739    1.171561    2.326393
     37          1           0        4.747929    3.232526    3.913904
     38          6           0        3.440106    3.234233    2.087343
     39          1           0        4.624214    4.038468    1.314068
     40          1           0        2.557463    4.257236    2.960614
     41          6           0        2.462868    1.875024    0.981602
     42          1           0        1.250192    1.365504    1.622513
     43          1           0        3.174778    0.842504    0.520531
     44          6           0        1.864365    2.505186   -0.277038
     45          8           0        0.932858    1.918329   -0.968729
     46          7           0        2.277075    3.723449   -0.652537
     47          1           0        1.835408    4.188129   -1.441636
     48          1           0        3.043415    4.189046   -0.170745
     49         30           0       -0.384249    0.457037   -1.256608
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1974019      0.1513374      0.1208316
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1894.2725887364 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12290 LenP2D=   46991.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000771    0.000077   -0.001115 Ang=  -0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.59072741     A.U. after   10 cycles
            NFock= 10  Conv=0.89D-08     -V/T= 1.9614
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12290 LenP2D=   46991.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000564230   -0.000189540    0.001062749
      3        6          -0.000440969    0.000756559   -0.001211798
      4        6           0.000242726    0.000332807    0.000608578
      5        7           0.000353753   -0.000217941    0.000346553
      6        6           0.000547454   -0.000114479    0.000932785
      7        7          -0.001565018   -0.000247591   -0.001646332
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000235030    0.000424199   -0.000278192
     10        6          -0.000264997   -0.000192623    0.000440442
     11        6           0.000444146   -0.000173206   -0.000025062
     12        7          -0.000105699    0.000353422   -0.000340697
     13        6          -0.000048844   -0.000918034   -0.000310335
     14        7          -0.000058571    0.000623363    0.000382324
     15        1          -0.000365117    0.000546236   -0.000613271
     16        1          -0.000005967   -0.000222139   -0.000108580
     17        1          -0.000270685   -0.000815821   -0.000228359
     18        1           0.000374322    0.000707864    0.000047332
     19        1           0.000507171   -0.000109189    0.000864069
     20        1           0.000007043    0.000557720   -0.000262820
     21        1          -0.000102769   -0.000220267   -0.000199757
     22        1          -0.000213880   -0.000110851   -0.000270865
     23        1           0.000010245    0.000001391    0.000084629
     24        1          -0.000006729    0.000120903    0.000061294
     25        1          -0.000035395   -0.000053911   -0.000049383
     26        1          -0.000062531   -0.000002103    0.000023649
     27        1           0.000164625   -0.000195137   -0.000056613
     28        1          -0.000050181    0.000085905    0.000047022
     29        1          -0.000010551   -0.000020104   -0.000026113
     30        1           0.000097481   -0.000031717    0.000049929
     31        8          -0.001142025    0.000008376   -0.000159947
     32        1           0.000083937    0.000026562   -0.000165279
     33        1           0.000355079   -0.000074533    0.000040238
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.048866067   -0.054718714   -0.048003774
     36        1           0.070720242   -0.042115545    0.030095457
     37        1           0.004077443    0.085679698   -0.021675729
     38        6           0.000929593    0.013304593    0.008150598
     39        1           0.055447234    0.052720356    0.040314806
     40        1          -0.063000482    0.048886850   -0.042215766
     41        6           0.014146603    0.025647439    0.012839443
     42        1          -0.072559572   -0.046078739   -0.030104335
     43        1           0.056719372   -0.055481582    0.025408313
     44        6           0.006128239   -0.000625820    0.003311182
     45        8          -0.002343520   -0.000010492    0.001117551
     46        7          -0.002440529   -0.000709206   -0.002281616
     47        1          -0.002294720   -0.000193846    0.000155816
     48        1           0.003833239    0.002015688    0.000723090
     49       30           0.000943942   -0.000953092    0.001882302
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.085679698 RMS     0.019419057

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.090387902 RMS     0.015675456
 Search for a local minimum.
 Step number  91 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   91   64
 ITU=  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01076850 RMS(Int)=  0.00004015
 Iteration  2 RMS(Cart)=  0.00015506 RMS(Int)=  0.00001118
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001118
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00038   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00034   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00030   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00021   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00030   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00030   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.01925   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.02736   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.02185   0.00000   0.00000   0.00000   4.72044
    R1        2.93704  -0.00143   0.00000  -0.00079  -0.00079   2.93626
    R2        2.07384  -0.00089   0.00000  -0.00049  -0.00049   2.07335
    R3        2.06923  -0.00007   0.00000  -0.00004  -0.00003   2.06919
    R4        2.07751  -0.00086   0.00000  -0.00048  -0.00048   2.07704
    R5        2.83916   0.00011   0.00000   0.00004   0.00004   2.83920
    R6        2.07256  -0.00080   0.00000  -0.00044  -0.00044   2.07212
    R7        2.07869  -0.00078   0.00000  -0.00043  -0.00043   2.07826
    R8        2.61496  -0.00012   0.00000  -0.00003  -0.00004   2.61493
    R9        2.65263  -0.00015   0.00000  -0.00011  -0.00011   2.65253
   R10        2.66276  -0.00017   0.00000  -0.00008  -0.00009   2.66268
   R11        2.03567  -0.00046   0.00000  -0.00025  -0.00025   2.03542
   R12        2.57748  -0.00006   0.00000  -0.00008  -0.00008   2.57740
   R13        1.91772  -0.00026   0.00000  -0.00015  -0.00015   1.91758
   R14        2.54969  -0.00001   0.00000  -0.00001  -0.00001   2.54968
   R15        2.03857  -0.00021   0.00000  -0.00011  -0.00011   2.03846
   R16        3.83726   0.00055   0.00000   0.00030   0.00029   3.83755
   R17        2.91691  -0.00013   0.00000  -0.00007  -0.00007   2.91684
   R18        2.07339  -0.00003   0.00000  -0.00002  -0.00002   2.07337
   R19        2.07316  -0.00005   0.00000  -0.00003  -0.00002   2.07314
   R20        2.06819  -0.00007   0.00000  -0.00004  -0.00004   2.06815
   R21        2.84671  -0.00062   0.00000  -0.00027  -0.00027   2.84644
   R22        2.07799  -0.00002   0.00000  -0.00001  -0.00001   2.07797
   R23        2.07833   0.00000   0.00000   0.00000   0.00000   2.07833
   R24        2.61889  -0.00052   0.00000  -0.00020  -0.00020   2.61868
   R25        2.65405   0.00017   0.00000   0.00008   0.00008   2.65413
   R26        2.66854  -0.00038   0.00000  -0.00013  -0.00013   2.66841
   R27        2.03558   0.00009   0.00000   0.00005   0.00005   2.03563
   R28        2.57586  -0.00020   0.00000  -0.00014  -0.00014   2.57572
   R29        1.91785   0.00000   0.00000   0.00000   0.00000   1.91785
   R30        2.54824   0.00020   0.00000   0.00010   0.00010   2.54835
   R31        2.03775  -0.00002   0.00000  -0.00001  -0.00001   2.03774
   R32        3.83830  -0.00047   0.00000  -0.00019  -0.00019   3.83811
   R33        1.84668   0.00003   0.00000   0.00002   0.00002   1.84670
   R34        1.84538  -0.00002   0.00000  -0.00001  -0.00001   1.84536
   R35        3.90033   0.00025   0.00000   0.00014   0.00014   3.90047
   R36        3.28655  -0.08766   0.00000  -0.04849  -0.04849   3.23806
   R37        3.25877  -0.08754   0.00000  -0.04843  -0.04843   3.21034
   R38        2.67451  -0.08583   0.00000  -0.04748  -0.04748   2.62703
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   R43        2.76505  -0.09039   0.00000  -0.05000  -0.05000   2.71505
   R44        2.52510  -0.08208   0.00000  -0.04541  -0.04541   2.47970
   R45        2.89041  -0.00234   0.00000  -0.00127  -0.00127   2.88914
   R46        2.45704  -0.00317   0.00000  -0.00161  -0.00161   2.45543
   R47        2.53216  -0.00033   0.00000  -0.00018  -0.00018   2.53198
   R48        3.75719  -0.00142   0.00000  -0.00063  -0.00063   3.75656
   R49        1.92128  -0.00113   0.00000  -0.00063  -0.00063   1.92065
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    A4        1.88644   0.00008   0.00000   0.00005   0.00005   1.88649
    A5        1.88952   0.00010   0.00000   0.00006   0.00006   1.88957
    A6        1.86793   0.00024   0.00000   0.00014   0.00013   1.86807
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   A21        2.18676   0.00005   0.00000   0.00003   0.00003   2.18679
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   A26        2.15669   0.00142   0.00000   0.00092   0.00091   2.15760
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   A37        1.90616   0.00012   0.00000   0.00001   0.00001   1.90618
   A38        1.90303   0.00013   0.00000   0.00003   0.00003   1.90305
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   A43        1.91328  -0.00015   0.00000  -0.00010  -0.00010   1.91318
   A44        2.23678   0.00005   0.00000   0.00004   0.00004   2.23682
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   A47        2.18281   0.00006   0.00000   0.00002   0.00002   2.18282
   A48        2.18679  -0.00001   0.00000  -0.00002  -0.00002   2.18677
   A49        1.91182  -0.00031   0.00000  -0.00014  -0.00014   1.91168
   A50        2.16864   0.00005   0.00000   0.00001   0.00001   2.16865
   A51        2.20272   0.00026   0.00000   0.00013   0.00013   2.20285
   A52        1.86002   0.00031   0.00000   0.00015   0.00015   1.86017
   A53        2.16989   0.00055   0.00000   0.00047   0.00047   2.17035
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   D112      -1.96262   0.00526   0.00000   0.00290   0.00289  -1.95973
   D113      -0.67628   0.00036   0.00000   0.00027   0.00028  -0.67600
   D114       1.47061   0.00064   0.00000   0.00063   0.00063   1.47125
   D115      -2.76181   0.00050   0.00000   0.00037   0.00038  -2.76143
   D116       2.56095  -0.00017   0.00000  -0.00021  -0.00022   2.56073
   D117      -1.57534   0.00010   0.00000   0.00014   0.00014  -1.57521
   D118       0.47542  -0.00003   0.00000  -0.00012  -0.00012   0.47530
   D119      -3.05413  -0.00238   0.00000  -0.00131  -0.00131  -3.05544
   D120       0.10932  -0.00326   0.00000  -0.00180  -0.00180   0.10752
   D121       0.04487  -0.00054   0.00000  -0.00030  -0.00030   0.04457
   D122      -3.07486  -0.00143   0.00000  -0.00079  -0.00079  -3.07565
         Item               Value     Threshold  Converged?
 Maximum Force            0.090388     0.000450     NO 
 RMS     Force            0.015749     0.000300     NO 
 Maximum Displacement     0.077734     0.001800     NO 
 RMS     Displacement     0.010771     0.001200     NO 
 Predicted change in Energy=-4.664435D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.074864    2.873996    0.335608
      3          6           0       -2.704973    2.555804   -0.193041
      4          6           0       -2.157679    1.389595   -0.698233
      5          7           0       -1.656640    3.488141   -0.237707
      6          6           0       -0.536837    2.892599   -0.739306
      7          7           0       -0.803793    1.601496   -1.026029
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.894619    1.615708    1.414406
     10          6           0        4.007916    1.081740    0.320109
     11          6           0        2.631447    1.040759    0.165347
     12          7           0        4.513770    0.476702   -0.842080
     13          6           0        3.481716    0.099188   -1.648399
     14          7           0        2.310790    0.426268   -1.064898
     15          1           0       -3.622281    2.531537    2.466207
     16          1           0       -5.085867    3.490250    2.170387
     17          1           0       -3.500089    4.239710    1.981494
     18          1           0       -4.700287    1.980756    0.220195
     19          1           0       -4.541791    3.657850   -0.278431
     20          1           0       -2.643300    0.440073   -0.848960
     21          1           0       -1.721455    4.454801    0.064060
     22          1           0        0.409092    3.394333   -0.870025
     23          1           0        3.529098    3.144149    2.203650
     24          1           0        3.433713    1.578416    3.054481
     25          1           0        4.809993    2.655818    3.321028
     26          1           0        5.504709    0.795029    1.818675
     27          1           0        5.597946    2.343095    0.983353
     28          1           0        1.874353    1.391714    0.846536
     29          1           0        5.498456    0.345468   -1.049815
     30          1           0        3.603808   -0.388652   -2.602282
     31          8           0        0.525109    0.092938   -3.809632
     32          1           0        0.213883   -0.708863   -4.273568
     33          1           0        0.687579    0.827712   -4.431974
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.940585   -2.497617    3.470575
     36          1           0       -4.286992   -2.744345    1.999622
     37          1           0       -3.125894   -4.772929    3.114536
     38          6           0       -2.085791   -4.102315    1.242372
     39          1           0       -3.068709   -5.059994    0.416555
     40          1           0       -0.876214   -4.935275    1.831897
     41          6           0       -1.651251   -2.380386    0.354772
     42          1           0       -0.579873   -1.668036    0.994253
     43          1           0       -2.651953   -1.556018    0.152586
     44          6           0       -1.052672   -2.594219   -1.035701
     45          8           0       -0.405293   -1.657022   -1.660909
     46          7           0       -1.156431   -3.800921   -1.608711
     47          1           0       -0.699971   -3.982008   -2.498572
     48          1           0       -1.703505   -4.540488   -1.175108
     49         30           0        0.418542    0.149964   -1.749133
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553800   0.000000
     3  C    2.547566   1.502438   0.000000
     4  C    3.699436   2.635882   1.383760   0.000000
     5  N    3.175548   2.560014   1.403656   2.206133   0.000000
     6  C    4.380482   3.697759   2.261117   2.210845   1.363903
     7  N    4.655197   3.764734   2.284526   1.409028   2.215453
     8  C    8.270355   8.504773   7.357971   7.123928   6.524158
     9  C    9.124485   9.121334   7.824415   7.365411   7.011026
    10  C    8.506026   8.279116   6.891956   6.256705   6.179735
    11  C    7.259863   6.954449   5.558883   4.878851   4.953769
    12  N    9.417387   8.994366   7.540170   6.735154   6.892605
    13  C    8.904281   8.290824   6.813820   5.862657   6.314884
    14  N    7.568546   6.980643   5.518418   4.585811   5.079352
    15  H    1.097169   2.204895   2.813120   3.669165   3.477066
    16  H    1.094969   2.183646   3.482476   4.606085   4.190288
    17  H    1.099121   2.214606   2.862928   4.135959   2.981277
    18  H    2.179891   1.096518   2.117245   2.767280   3.427196
    19  H    2.188145   1.099769   2.143758   3.317410   2.890425
    20  H    4.171379   3.062117   2.215930   1.077097   3.261571
    21  H    3.147104   2.848020   2.153973   3.188553   1.014739
    22  H    5.222640   4.672276   3.295275   3.261411   2.162377
    23  H    7.602250   7.834718   6.704769   6.621089   5.741989
    24  H    7.789918   8.090088   7.013212   6.736630   6.355883
    25  H    9.020482   9.375554   8.296589   8.142864   7.427967
    26  H    9.891276   9.914122   8.634014   8.087059   7.922530
    27  H    9.744712   9.709000   8.388540   7.992910   7.445209
    28  H    6.314659   6.152349   4.837980   4.317823   4.247176
    29  H   10.414337   9.998065   8.539080   7.734999   7.856928
    30  H    9.594424   8.845229   7.367155   6.323156   6.949321
    31  O    7.947046   6.788008   5.438645   4.308071   5.389442
    32  H    8.464107   7.243945   5.985688   4.776071   6.115707
    33  H    8.239656   7.042584   5.697742   4.727793   5.492279
    34  C    6.993337   6.884824   6.676494   5.928982   7.650993
    35  H    6.395506   6.575514   6.288356   5.704078   7.047076
    36  H    6.058719   5.863420   5.949969   5.376045   7.125186
    37  H    8.235905   8.191365   8.051557   7.311044   9.035570
    38  C    7.691379   7.310783   6.839177   5.825134   7.745310
    39  H    8.543827   7.997943   7.648809   6.608322   8.688648
    40  H    8.837267   8.570587   7.972514   6.931644   8.708976
    41  C    6.351079   5.786433   5.077046   3.946904   5.898362
    42  H    6.130146   5.768781   4.875093   3.834460   5.409558
    43  H    5.333887   4.656522   4.126663   3.105614   5.156212
    44  C    7.217217   6.396524   5.473839   4.147976   6.164145
    45  O    7.084537   6.162950   5.019069   3.644101   5.483072
    46  N    8.413333   7.540037   6.694031   5.364040   7.433727
    47  H    9.119211   8.150293   7.216542   5.849807   7.863196
    48  H    8.727767   7.929702   7.233584   5.966537   8.083304
    49  Zn   6.545266   5.653070   4.238612   3.045979   4.211201
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349230   0.000000
     8  C    5.734489   6.125082   0.000000
     9  C    5.980773   6.199018   1.543526   0.000000
    10  C    5.005632   5.023423   2.548380   1.506270   0.000000
    11  C    3.779647   3.678950   3.081254   2.648143   1.385748
    12  N    5.599621   5.438334   3.877300   2.556190   1.404508
    13  C    4.977787   4.583651   4.787489   3.698230   2.262150
    14  N    3.781240   3.329159   4.457429   3.773312   2.286509
    15  H    4.463815   4.583074   7.738761   8.630331   8.057763
    16  H    5.432971   5.667506   9.284561  10.183099   9.587561
    17  H    4.242443   4.824457   7.880077   8.813518   8.312828
    18  H    4.368801   4.108477   9.123563   9.675827   8.755057
    19  H    4.103373   4.331297   9.210964   9.802136   8.949418
    20  H    3.234825   2.182669   7.790191   7.957712   6.783594
    21  H    2.118772   3.189318   6.706272   7.325048   6.653480
    22  H    1.078706   2.170183   5.169542   5.338735   4.440275
    23  H    5.025545   5.620013   1.097182   2.196289   2.833818
    24  H    5.646695   5.882818   1.097058   2.196698   2.837813
    25  H    6.717958   7.177958   1.094416   2.173522   3.482321
    26  H    6.887912   6.967059   2.172445   1.099616   2.137356
    27  H    6.395707   6.750544   2.169498   1.099804   2.135205
    28  H    3.252904   3.274595   2.958891   3.081340   2.219302
    29  H    6.558128   6.426235   4.329496   2.837343   2.154182
    30  H    5.601984   5.086473   5.839347   4.670914   3.296320
    31  O    4.288675   3.433682   7.634849   6.978683   5.492034
    32  H    5.101482   4.113384   8.420803   7.724375   6.221159
    33  H    4.404401   3.797814   7.923815   7.245708   5.802712
    34  C    7.582358   6.578600   9.107967   9.396298   8.580686
    35  H    6.981979   6.189868   7.768478   8.238160   7.623772
    36  H    7.303460   6.338263   9.806852  10.181087   9.287906
    37  H    8.961899   7.947939  10.125851  10.393929   9.642470
    38  C    7.433379   6.270774   8.998853   9.025048   8.053463
    39  H    8.425563   7.182363  10.495117  10.439123   9.370636
    40  H    8.246324   7.134588   8.807789   8.740262   7.895866
    41  C    5.499391   4.298858   7.737931   7.742093   6.634282
    42  H    4.879187   3.849872   6.333773   6.397621   5.391061
    43  H    5.005934   3.843790   8.144314   8.282680   7.165172
    44  C    5.518977   4.203101   7.965596   7.687443   6.400035
    45  O    4.643889   3.343622   7.335041   6.946754   5.558927
    46  N    6.778125   5.445180   9.067645   8.665698   7.364185
    47  H    7.098017   5.775350   9.384828   8.828661   7.466640
    48  H    7.536697   6.209321   9.716368   9.388267   8.152634
    49  Zn   3.074824   2.030745   6.066588   5.673768   4.246595
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208214   0.000000
    13  C    2.213411   1.363013   0.000000
    14  N    1.412063   2.214794   1.348526   0.000000
    15  H    6.828286   9.020113   8.562306   7.218185   0.000000
    16  H    8.341290  10.502831   9.974262   8.635137   1.774464
    17  H    7.150343   9.292725   8.891887   7.588752   1.779812
    18  H    7.391951   9.396247   8.600996   7.295417   2.551476
    19  H    7.648624   9.614603   8.883556   7.617055   3.105981
    20  H    5.404869   7.157168   6.186367   4.958814   4.040168
    21  H    5.532965   7.451469   6.998348   5.810562   3.616959
    22  H    3.398554   5.036044   4.572184   3.530417   5.303473
    23  H    3.063447   4.166692   4.910430   4.422054   7.182371
    24  H    3.046276   4.190880   4.930264   4.422407   7.144337
    25  H    4.160865   4.708264   5.744204   5.518446   8.476403
    26  H    3.324080   2.857080   4.073978   4.318807   9.313254
    27  H    3.341456   2.826847   4.054586   4.321452   9.340607
    28  H    1.077209   3.264229   3.237119   2.185438   5.842561
    29  H    3.190578   1.014880   2.118064   3.188725  10.016444
    30  H    3.263199   2.162217   1.078325   2.167842   9.296959
    31  O    4.597334   4.986287   3.662307   3.291403   7.907829
    32  H    5.348810   5.627585   4.268863   3.997638   8.404815
    33  H    4.995936   5.258354   4.010765   3.759411   8.310404
    34  C    7.542318   9.056616   8.424217   7.445958   6.128909
    35  H    6.659437   8.312897   7.896115   6.869775   5.397151
    36  H    8.096690   9.793050   9.041381   7.935667   5.338022
    37  H    8.697337  10.078587   9.491238   8.605630   7.349963
    38  C    7.061411   8.298587   7.550253   6.720229   6.918567
    39  H    8.353087   9.472759   8.590067   7.825138   7.882820
    40  H    7.126994   8.092686   7.513310   6.877104   7.981009
    41  C    5.484671   6.899485   6.042213   5.058709   5.698255
    42  H    4.282199   5.823849   5.157828   4.120939   5.390669
    43  H    5.887081   7.514579   6.603419   5.480925   4.796091
    44  C    5.313033   6.360293   5.309474   4.520738   6.718603
    45  O    4.453653   5.424062   4.265357   3.474541   6.702695
    46  N    6.398216   7.144017   6.060102   5.494223   7.923724
    47  H    6.589613   7.057419   5.904698   5.527477   8.695699
    48  H    7.192979   7.996100   6.974031   6.387125   8.182567
    49  Zn   3.058708   4.207184   3.065250   2.031040   6.306285
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764104   0.000000
    18  H    2.496096   3.105725   0.000000
    19  H    2.514124   2.555575   1.756814   0.000000
    20  H    4.938235   4.814852   2.783521   3.779399   0.000000
    21  H    4.084879   2.624187   3.875399   2.950716   4.219176
    22  H    6.280755   4.911977   5.412258   4.993062   4.247963
    23  H    8.621979   7.117519   8.544610   8.459543   7.397903
    24  H    8.776102   7.504092   8.623052   8.890501   7.311824
    25  H    9.997414   8.565075  10.025782  10.070553   8.823259
    26  H   10.933810   9.642547  10.397261  10.654846   8.580928
    27  H   10.810591   9.347067  10.332827  10.302181   8.654305
    28  H    7.389255   6.187393   6.630624   6.896943   4.918284
    29  H   11.501619  10.262931  10.406798  10.600635   8.144783
    30  H   10.645877   9.638365   9.085068   9.387505   6.541199
    31  O    8.876114   8.181386   6.863536   7.131021   4.350276
    32  H    9.340474   8.798168   7.181715   7.592479   4.605593
    33  H    9.165858   8.385158   7.211192   7.253132   4.907445
    34  C    7.387458   7.833473   6.254577   7.903010   5.214673
    35  H    6.887513   7.073965   6.183587   7.662316   5.270883
    36  H    6.287888   7.028269   5.065941   6.800188   4.577845
    37  H    8.544767   9.091285   7.514532   9.197556   6.566399
    38  C    8.216368   8.493287   6.699566   8.280395   5.031677
    39  H    8.958321   9.440318   7.229990   8.868697   5.659791
    40  H    9.424713   9.543974   8.065519   9.577669   6.261306
    41  C    7.039703   7.063293   5.322997   6.724319   3.223062
    42  H    6.949474   6.663615   5.557937   6.758815   3.478403
    43  H    5.954853   6.136343   4.087666   5.562525   2.233282
    44  C    7.972856   7.861037   5.984377   7.199707   3.431021
    45  O    7.942355   7.590540   5.934556   6.875298   3.172656
    46  N    9.104022   9.112302   7.023646   8.298408   4.557854
    47  H    9.842250   9.772834   7.677810   8.834933   5.104170
    48  H    9.334102   9.501774   7.311237   8.721963   5.078934
    49  Zn   7.537816   6.782276   5.782082   6.250851   3.204584
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556626   0.000000
    23  H    5.819276   4.386857   0.000000
    24  H    6.617550   5.277086   1.784525   0.000000
    25  H    7.516914   6.121949   1.768528   1.768046   0.000000
    26  H    8.287946   6.320664   3.093479   2.535731   2.490428
    27  H    7.673202   5.609306   2.531985   3.091635   2.486642
    28  H    4.787965   3.017293   2.766039   2.709517   4.042159
    29  H    8.381793   5.935447   4.721867   4.756949   4.991590
    30  H    7.676382   5.245751   5.965170   5.991431   6.768255
    31  O    6.251271   4.421986   7.381965   7.601491   8.704877
    32  H    7.015980   5.334644   8.233512   8.324617   9.493323
    33  H    6.258877   4.399157   7.581004   8.009483   8.969131
    34  C    8.448000   8.390347   9.272190   8.152697   9.915497
    35  H    7.745223   7.686147   7.959400   6.757978   8.494148
    36  H    7.883913   8.244480   9.788119   8.911133  10.661285
    37  H    9.819820   9.750745  10.382619   9.130808  10.872315
    38  C    8.645542   8.178410   9.217498   8.125230   9.876487
    39  H    9.616167   9.231794  10.678611   9.659639  11.403668
    40  H    9.592351   8.850693   9.209890   7.905590   9.600789
    41  C    6.841727   6.252402   7.795824   6.986946   8.712617
    42  H    6.297428   5.484629   6.442314   5.558135   7.291107
    43  H    6.083059   5.909459   8.031428   7.435120   9.135601
    44  C    7.165573   6.166601   8.025889   7.366690   8.995266
    45  O    6.485536   5.177345   7.312011   6.887738   8.403540
    46  N    8.442415   7.400554   9.204471   8.470659  10.079187
    47  H    8.876387   7.634958   9.527751   8.879305  10.406160
    48  H    9.080257   8.216904   9.891905   9.039990  10.697088
    49  Zn   5.137984   3.361376   5.853648   5.848627   7.160354
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761523   0.000000
    28  H    3.805334   3.845645   0.000000
    29  H    2.903512   2.852049   4.221954   0.000000
    30  H    4.955742   4.929077   4.249124   2.557102   0.000000
    31  O    7.547661   7.332775   5.018683   5.693376   3.341858
    32  H    8.207920   8.120209   5.777979   6.279403   3.793063
    33  H    7.891541   7.465511   5.439595   5.900516   3.651261
    34  C    9.467070  10.434801   7.053405   9.896439   8.833520
    35  H    8.306785   9.297753   6.047001   9.157313   8.489264
    36  H   10.413324  11.163640   7.509911  10.705186   9.433532
    37  H   10.352233  11.457973   8.255249  10.859062   9.858640
    38  C    9.051618  10.032458   6.784083   9.086126   7.806675
    39  H   10.476198  11.412182   8.138997  10.235505   8.686615
    40  H    8.576289   9.778008   6.969027   8.765096   7.772021
    41  C    7.964548   8.675093   5.186565   7.779553   6.350339
    42  H    6.615776   7.365781   3.925189   6.721494   5.663485
    43  H    8.650688   9.162646   5.445928   8.455210   6.934449
    44  C    7.914146   8.525513   5.291309   7.180476   5.385305
    45  O    7.283418   7.683224   4.558383   6.263996   4.309041
    46  N    8.788658   9.491541   6.494409   7.860816   5.940593
    47  H    8.941854   9.580944   6.833284   7.697170   5.607626
    48  H    9.454566  10.264202   7.216587   8.703820   6.887825
    49  Zn   6.246155   6.253201   3.224720   5.131548   3.341240
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977232   0.000000
    33  H    0.976524   1.615717   0.000000
    34  C    8.040583   7.968405   8.939663   0.000000
    35  H    8.111228   8.234872   8.967460   1.713507   0.000000
    36  H    8.059400   7.984609   8.880956   1.698838   2.780324
    37  H    9.216864   9.069445  10.141971   1.390164   2.590129
    38  C    7.066801   6.872380   8.012175   1.583300   2.749732
    39  H    7.571584   7.190619   8.501941   2.577382   4.143124
    40  H    7.685927   7.505169   8.654105   2.522704   3.124152
    41  C    5.310003   5.262532   6.218919   2.733194   3.131403
    42  H    5.234436   5.412947   6.105663   3.330319   2.944811
    43  H    5.339658   5.340554   6.152465   3.087942   3.521605
    44  C    4.171918   3.955062   5.125696   4.090880   4.593935
    45  O    2.923186   2.847520   3.879056   5.196199   5.421793
    46  N    4.778469   4.305816   5.726730   4.459831   5.302135
    47  H    4.452514   3.833956   5.366260   5.467499   6.274810
    48  H    5.777202   5.287549   6.718781   3.980930   5.080541
    49  Zn   2.064041   2.674368   2.780172   6.527490   6.310350
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.589659   0.000000
    38  C    2.694958   2.244224   0.000000
    39  H    3.058193   2.713813   1.601640   0.000000
    40  H    4.057304   2.594722   1.582542   2.612620   0.000000
    41  C    3.128120   3.938926   1.985370   3.032045   3.051235
    42  H    3.988978   4.540726   2.873163   4.246577   3.385900
    43  H    2.738068   4.398442   2.826977   3.538532   4.170457
    44  C    4.438080   5.125378   2.920839   3.500499   3.706048
    45  O    5.445121   6.317866   4.151213   4.794774   4.813356
    46  N    4.892528   5.208901   3.013838   3.056758   3.633601
    47  H    5.884919   6.165845   3.991194   3.907804   4.437649
    48  H    4.469837   4.525292   2.486432   2.160338   3.143619
    49  Zn   6.676245   7.775165   5.770846   6.632857   6.352938
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.436743   0.000000
    43  H    1.312199   2.239300   0.000000
    44  C    1.528867   2.280804   2.246683   0.000000
    45  O    2.477627   2.660917   2.889021   1.299355   0.000000
    46  N    2.473465   3.414241   3.221543   1.339864   2.272276
    47  H    3.407593   4.191505   4.089535   2.047033   2.488790
    48  H    2.647508   3.770896   3.401379   2.056934   3.199333
    49  Zn   3.887561   3.439203   3.994352   3.194370   1.987885
                   46         47         48         49
    46  N    0.000000
    47  H    1.016366   0.000000
    48  H    1.016985   1.752294   0.000000
    49  Zn   4.255556   4.345794   5.180051   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.218450   -4.419964    1.205923
      2          6           0        3.259527   -3.728520   -0.184944
      3          6           0        2.008169   -2.955505   -0.491331
      4          6           0        1.788437   -1.610246   -0.729631
      5          7           0        0.735216   -3.541987   -0.568002
      6          6           0       -0.195599   -2.580387   -0.830947
      7          7           0        0.412699   -1.380055   -0.928923
      8          6           0       -4.250741   -1.380482    3.042092
      9          6           0       -4.879221   -0.315035    2.118886
     10          6           0       -3.948673    0.157685    1.032854
     11          6           0       -2.631610   -0.147424    0.728629
     12          7           0       -4.332629    1.088218    0.053401
     13          6           0       -3.289705    1.318775   -0.793332
     14          7           0       -2.227490    0.580846   -0.411649
     15          1           0        3.062761   -3.690809    2.010830
     16          1           0        4.166205   -4.935495    1.392856
     17          1           0        2.423084   -5.176055    1.267464
     18          1           0        4.106832   -3.033530   -0.222538
     19          1           0        3.440518   -4.476947   -0.970178
     20          1           0        2.516091   -0.817479   -0.776298
     21          1           0        0.538292   -4.529172   -0.440007
     22          1           0       -1.252285   -2.771999   -0.932467
     23          1           0       -3.963666   -2.278345    2.480630
     24          1           0       -3.367050   -0.990310    3.562084
     25          1           0       -4.975092   -1.684266    3.804178
     26          1           0       -5.199902    0.547142    2.721355
     27          1           0       -5.788383   -0.727782    1.657766
     28          1           0       -1.965400   -0.814320    1.249966
     29          1           0       -5.249090    1.518919   -0.014263
     30          1           0       -3.327309    1.994756   -1.632630
     31          8           0       -0.601920    0.936562   -3.251424
     32          1           0       -0.103580    1.697292   -3.609095
     33          1           0       -1.008726    0.406763   -3.963759
     34          6           0        4.104786    2.243266    3.135313
     35          1           0        2.968263    1.316775    4.021901
     36          1           0        5.186643    1.194713    2.350346
     37          1           0        4.732918    3.209609    3.912608
     38          6           0        3.425576    3.217801    2.088511
     39          1           0        4.587308    4.012661    1.324426
     40          1           0        2.547537    4.218707    2.943889
     41          6           0        2.457565    1.881483    0.984471
     42          1           0        1.269941    1.377715    1.616927
     43          1           0        3.163419    0.871153    0.534059
     44          6           0        1.857703    2.511891   -0.272584
     45          8           0        0.929108    1.923250   -0.965070
     46          7           0        2.267348    3.731718   -0.646012
     47          1           0        1.826068    4.196798   -1.434665
     48          1           0        3.030880    4.197853   -0.162280
     49         30           0       -0.383925    0.459198   -1.255211
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1975977      0.1514544      0.1209216
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1895.2953052999 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12289 LenP2D=   47006.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000834    0.000144   -0.000983 Ang=  -0.15 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.62644435     A.U. after   10 cycles
            NFock= 10  Conv=0.79D-08     -V/T= 1.9613
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12289 LenP2D=   47006.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000442147   -0.000206767    0.000979707
      3        6          -0.000456941    0.000712836   -0.001219872
      4        6           0.000238697    0.000240606    0.000652411
      5        7           0.000342333   -0.000238101    0.000329951
      6        6           0.000583294   -0.000103012    0.000951594
      7        7          -0.001540587   -0.000239797   -0.001660020
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000205028    0.000433520   -0.000244260
     10        6          -0.000170701   -0.000213234    0.000406663
     11        6           0.000380671   -0.000155748   -0.000037680
     12        7          -0.000083345    0.000370994   -0.000303444
     13        6          -0.000090909   -0.000888170   -0.000275393
     14        7          -0.000116366    0.000545172    0.000283486
     15        1          -0.000304897    0.000436115   -0.000494473
     16        1          -0.000008984   -0.000212059   -0.000089693
     17        1          -0.000201201   -0.000675591   -0.000184018
     18        1           0.000300150    0.000581050    0.000002079
     19        1           0.000450570   -0.000016845    0.000766735
     20        1          -0.000062287    0.000439629   -0.000263586
     21        1          -0.000099295   -0.000147322   -0.000184781
     22        1          -0.000176946   -0.000082159   -0.000271948
     23        1           0.000010737    0.000008513    0.000077295
     24        1          -0.000006833    0.000107927    0.000060691
     25        1          -0.000030500   -0.000045014   -0.000035139
     26        1          -0.000060512   -0.000003070    0.000033072
     27        1           0.000162938   -0.000189921   -0.000052006
     28        1          -0.000035543    0.000075569    0.000034606
     29        1          -0.000004134   -0.000017982   -0.000019237
     30        1           0.000087059   -0.000032826    0.000045456
     31        8          -0.001144014   -0.000008888   -0.000145953
     32        1           0.000088824    0.000035859   -0.000167239
     33        1           0.000355986   -0.000063536    0.000034104
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.049341147   -0.055355745   -0.049134170
     36        1           0.072202756   -0.042421974    0.029890404
     37        1           0.004689695    0.084262844   -0.022664217
     38        6           0.003215401    0.010206637    0.004381481
     39        1           0.056177892    0.052967144    0.040840983
     40        1          -0.063957173    0.048839602   -0.042670424
     41        6           0.014788262    0.022934721    0.015468261
     42        1          -0.071914839   -0.045596881   -0.029725031
     43        1           0.054362854   -0.053128495    0.024765763
     44        6           0.005684237   -0.001823950    0.003154324
     45        8          -0.002052543    0.000479226    0.001002490
     46        7          -0.002128713   -0.000133280   -0.002322308
     47        1          -0.002128910   -0.000232225   -0.000071441
     48        1           0.003413572    0.001382504    0.000957422
     49       30           0.000978803   -0.000788480    0.001812156
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.084262844 RMS     0.019365225

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.090485975 RMS     0.015593746
 Search for a local minimum.
 Step number  92 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   92   64
 ITU=  0  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01075553 RMS(Int)=  0.00003715
 Iteration  2 RMS(Cart)=  0.00013580 RMS(Int)=  0.00001005
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00001005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00026   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00019   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00026   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00019   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00028   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00028   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.02182   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.02157   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.02585   0.00000   0.00000   0.00000   4.72044
    R1        2.93626  -0.00117   0.00000  -0.00064  -0.00064   2.93561
    R2        2.07335  -0.00072   0.00000  -0.00040  -0.00040   2.07295
    R3        2.06919  -0.00006   0.00000  -0.00003  -0.00003   2.06916
    R4        2.07704  -0.00070   0.00000  -0.00039  -0.00039   2.07665
    R5        2.83920   0.00015   0.00000   0.00005   0.00005   2.83924
    R6        2.07212  -0.00064   0.00000  -0.00036  -0.00036   2.07176
    R7        2.07826  -0.00063   0.00000  -0.00035  -0.00035   2.07791
    R8        2.61493   0.00005   0.00000   0.00004   0.00003   2.61496
    R9        2.65253  -0.00013   0.00000  -0.00009  -0.00009   2.65244
   R10        2.66268  -0.00001   0.00000  -0.00001  -0.00001   2.66266
   R11        2.03542  -0.00032   0.00000  -0.00018  -0.00018   2.03524
   R12        2.57740  -0.00011   0.00000  -0.00009  -0.00009   2.57731
   R13        1.91758  -0.00019   0.00000  -0.00010  -0.00010   1.91747
   R14        2.54968   0.00002   0.00000   0.00001   0.00001   2.54968
   R15        2.03846  -0.00016   0.00000  -0.00009  -0.00009   2.03837
   R16        3.83755   0.00055   0.00000   0.00028   0.00028   3.83783
   R17        2.91684  -0.00011   0.00000  -0.00006  -0.00006   2.91678
   R18        2.07337  -0.00002   0.00000  -0.00001  -0.00001   2.07336
   R19        2.07314  -0.00004   0.00000  -0.00002  -0.00002   2.07312
   R20        2.06815  -0.00006   0.00000  -0.00003  -0.00003   2.06811
   R21        2.84644  -0.00052   0.00000  -0.00021  -0.00021   2.84623
   R22        2.07797  -0.00002   0.00000  -0.00001  -0.00001   2.07796
   R23        2.07833   0.00000   0.00000   0.00000   0.00000   2.07833
   R24        2.61868  -0.00039   0.00000  -0.00013  -0.00013   2.61855
   R25        2.65413   0.00013   0.00000   0.00006   0.00006   2.65420
   R26        2.66841  -0.00032   0.00000  -0.00009  -0.00009   2.66832
   R27        2.03563   0.00007   0.00000   0.00004   0.00004   2.03567
   R28        2.57572  -0.00015   0.00000  -0.00011  -0.00011   2.57561
   R29        1.91785   0.00000   0.00000   0.00000   0.00000   1.91785
   R30        2.54835   0.00017   0.00000   0.00009   0.00009   2.54843
   R31        2.03774  -0.00002   0.00000  -0.00001  -0.00001   2.03773
   R32        3.83811  -0.00045   0.00000  -0.00018  -0.00018   3.83793
   R33        1.84670   0.00002   0.00000   0.00001   0.00001   1.84671
   R34        1.84536  -0.00001   0.00000  -0.00001  -0.00001   1.84536
   R35        3.90047   0.00024   0.00000   0.00013   0.00013   3.90061
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   R37        3.21034  -0.08882   0.00000  -0.04908  -0.04908   3.16126
   R38        2.62703  -0.08490   0.00000  -0.04691  -0.04691   2.58012
   R39        2.99200  -0.02780   0.00000  -0.01534  -0.01534   2.97667
   R40        3.02666  -0.08720   0.00000  -0.04819  -0.04819   2.97847
   R41        2.99057  -0.09049   0.00000  -0.05000  -0.05000   2.94057
   R42        3.75181  -0.07301   0.00000  -0.04024  -0.04024   3.71157
   R43        2.71505  -0.08946   0.00000  -0.04944  -0.04944   2.66562
   R44        2.47970  -0.07865   0.00000  -0.04346  -0.04346   2.43624
   R45        2.88914  -0.00194   0.00000  -0.00104  -0.00104   2.88810
   R46        2.45543  -0.00245   0.00000  -0.00123  -0.00123   2.45420
   R47        2.53198  -0.00024   0.00000  -0.00013  -0.00013   2.53185
   R48        3.75656  -0.00126   0.00000  -0.00056  -0.00055   3.75600
   R49        1.92065  -0.00085   0.00000  -0.00047  -0.00047   1.92018
   R50        1.92182  -0.00243   0.00000  -0.00134  -0.00134   1.92048
    A1        1.94411  -0.00013   0.00000  -0.00007  -0.00007   1.94404
    A2        1.91713  -0.00013   0.00000  -0.00007  -0.00007   1.91706
    A3        1.95559  -0.00008   0.00000  -0.00004  -0.00004   1.95555
    A4        1.88649   0.00006   0.00000   0.00003   0.00003   1.88652
    A5        1.88957   0.00008   0.00000   0.00004   0.00004   1.88962
    A6        1.86807   0.00022   0.00000   0.00012   0.00012   1.86819
    A7        1.97086   0.00028   0.00000   0.00008   0.00007   1.97094
    A8        1.91046  -0.00030   0.00000  -0.00015  -0.00015   1.91031
    A9        1.91840  -0.00018   0.00000  -0.00008  -0.00007   1.91832
   A10        1.88651   0.00001   0.00000   0.00003   0.00003   1.88654
   A11        1.91942   0.00001   0.00000   0.00003   0.00003   1.91945
   A12        1.85426   0.00018   0.00000   0.00009   0.00009   1.85435
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   A14        2.15495   0.00037   0.00000   0.00016   0.00016   2.15511
   A15        1.82635  -0.00015   0.00000  -0.00007  -0.00007   1.82629
   A16        1.91582   0.00019   0.00000   0.00008   0.00008   1.91590
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   A18        2.13322   0.00003   0.00000   0.00003   0.00003   2.13325
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   A21        2.18679   0.00003   0.00000   0.00002   0.00002   2.18681
   A22        1.91085   0.00012   0.00000   0.00007   0.00007   1.91092
   A23        2.16692   0.00004   0.00000   0.00002   0.00002   2.16694
   A24        2.20538  -0.00016   0.00000  -0.00009  -0.00009   2.20529
   A25        1.85937  -0.00023   0.00000  -0.00012  -0.00012   1.85925
   A26        2.15760   0.00163   0.00000   0.00097   0.00097   2.15857
   A27        2.26602  -0.00140   0.00000  -0.00085  -0.00085   2.26517
   A28        1.94479   0.00008   0.00000   0.00004   0.00004   1.94483
   A29        1.94549   0.00016   0.00000   0.00009   0.00009   1.94557
   A30        1.91623  -0.00007   0.00000  -0.00004  -0.00004   1.91619
   A31        1.89952  -0.00009   0.00000  -0.00005  -0.00005   1.89947
   A32        1.87797  -0.00003   0.00000  -0.00001  -0.00001   1.87795
   A33        1.87738  -0.00006   0.00000  -0.00003  -0.00003   1.87734
   A34        1.97831  -0.00044   0.00000  -0.00008  -0.00008   1.97824
   A35        1.90950   0.00009   0.00000   0.00004   0.00004   1.90954
   A36        1.90532   0.00026   0.00000   0.00006   0.00006   1.90537
   A37        1.90618   0.00010   0.00000   0.00001   0.00000   1.90618
   A38        1.90305   0.00012   0.00000   0.00002   0.00002   1.90307
   A39        1.85761  -0.00011   0.00000  -0.00004  -0.00004   1.85757
   A40        2.31360  -0.00031   0.00000  -0.00002  -0.00002   2.31358
   A41        2.14343   0.00015   0.00000  -0.00005  -0.00005   2.14338
   A42        1.82616   0.00016   0.00000   0.00007   0.00007   1.82623
   A43        1.91318  -0.00012   0.00000  -0.00008  -0.00008   1.91310
   A44        2.23682   0.00004   0.00000   0.00003   0.00003   2.23685
   A45        2.13308   0.00008   0.00000   0.00005   0.00005   2.13313
   A46        1.91358  -0.00004   0.00000   0.00001   0.00001   1.91359
   A47        2.18282   0.00004   0.00000   0.00001   0.00001   2.18283
   A48        2.18677  -0.00001   0.00000  -0.00002  -0.00002   2.18675
   A49        1.91168  -0.00026   0.00000  -0.00011  -0.00011   1.91156
   A50        2.16865   0.00004   0.00000   0.00001   0.00001   2.16866
   A51        2.20285   0.00022   0.00000   0.00011   0.00011   2.20296
   A52        1.86017   0.00026   0.00000   0.00012   0.00012   1.86029
   A53        2.17035   0.00061   0.00000   0.00049   0.00049   2.17085
   A54        2.25260  -0.00087   0.00000  -0.00061  -0.00061   2.25199
   A55        1.94743  -0.00010   0.00000  -0.00005  -0.00005   1.94738
   A56        2.07163   0.00024   0.00000   0.00013   0.00013   2.07176
   A57        2.24466  -0.00011   0.00000  -0.00006  -0.00006   2.24460
   A58        1.90470  -0.00459   0.00000  -0.00253  -0.00254   1.90216
   A59        1.96735  -0.01570   0.00000  -0.00868  -0.00870   1.95865
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   A61        1.98194  -0.01669   0.00000  -0.00922  -0.00930   1.97264
   A62        1.92580   0.00475   0.00000   0.00263   0.00260   1.92840
   A63        1.70687   0.03934   0.00000   0.02174   0.02169   1.72855
   A64        1.88569  -0.00842   0.00000  -0.00477  -0.00475   1.88094
   A65        1.84413  -0.00262   0.00000  -0.00147  -0.00143   1.84270
   A66        1.73405   0.03150   0.00000   0.01761   0.01764   1.75169
   A67        1.92454   0.00583   0.00000   0.00326   0.00322   1.92776
   A68        2.00689  -0.00945   0.00000  -0.00527  -0.00529   2.00160
   A69        2.04402  -0.01365   0.00000  -0.00759  -0.00763   2.03639
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   A71        2.03403  -0.01449   0.00000  -0.00799  -0.00802   2.02601
   A72        1.95087   0.01099   0.00000   0.00583   0.00584   1.95671
   A73        1.90263   0.00398   0.00000   0.00217   0.00213   1.90476
   A74        1.75401   0.00502   0.00000   0.00290   0.00291   1.75692
   A75        1.81967   0.00663   0.00000   0.00372   0.00374   1.82341
   A76        2.13152  -0.00185   0.00000  -0.00047  -0.00047   2.13105
   A77        2.07670   0.00060   0.00000   0.00005   0.00004   2.07674
   A78        2.07419   0.00132   0.00000   0.00046   0.00046   2.07465
   A79        2.09453   0.00173   0.00000   0.00096   0.00096   2.09549
   A80        2.11094  -0.00161   0.00000  -0.00089  -0.00089   2.11005
   A81        2.07752  -0.00011   0.00000  -0.00006  -0.00006   2.07746
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   A84        1.96544   0.00081   0.00000   0.00045   0.00044   1.96588
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   A86        2.08842  -0.00087   0.00000  -0.00013  -0.00013   2.08830
   A87        1.61139  -0.00011   0.00000  -0.00025  -0.00025   1.61114
   A88        2.86248  -0.00140   0.00000   0.00001   0.00003   2.86250
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   D25        3.10776  -0.00052   0.00000  -0.00033  -0.00033   3.10743
   D26        3.11853  -0.00009   0.00000  -0.00004  -0.00004   3.11849
   D27       -0.04220  -0.00042   0.00000  -0.00024  -0.00024  -0.04244
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   D34       -3.14035   0.00008   0.00000   0.00004   0.00004  -3.14031
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   D38       -0.16612  -0.00037   0.00000  -0.00003  -0.00003  -0.16615
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   D48       -3.13778  -0.00005   0.00000  -0.00001  -0.00001  -3.13779
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   D118       0.47530  -0.00007   0.00000  -0.00014  -0.00014   0.47516
   D119      -3.05544  -0.00231   0.00000  -0.00127  -0.00127  -3.05671
   D120       0.10752  -0.00321   0.00000  -0.00177  -0.00177   0.10575
   D121       0.04457  -0.00054   0.00000  -0.00030  -0.00030   0.04427
   D122      -3.07565  -0.00144   0.00000  -0.00080  -0.00080  -3.07646
         Item               Value     Threshold  Converged?
 Maximum Force            0.090486     0.000450     NO 
 RMS     Force            0.015664     0.000300     NO 
 Maximum Displacement     0.073779     0.001800     NO 
 RMS     Displacement     0.010768     0.001200     NO 
 Predicted change in Energy=-4.311716D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.075111    2.873490    0.336112
      3          6           0       -2.705455    2.554010   -0.192439
      4          6           0       -2.159080    1.387000   -0.696823
      5          7           0       -1.656355    3.485382   -0.237773
      6          6           0       -0.537098    2.888594   -0.738974
      7          7           0       -0.804999    1.597464   -1.024710
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.894289    1.614603    1.414869
     10          6           0        4.007246    1.079473    0.321570
     11          6           0        2.630783    1.038218    0.167451
     12          7           0        4.512752    0.473378   -0.840260
     13          6           0        3.480495    0.095028   -1.645833
     14          7           0        2.309778    0.422666   -1.062117
     15          1           0       -3.622972    2.531571    2.466361
     16          1           0       -5.085764    3.491090    2.170197
     17          1           0       -3.499469    4.239164    1.981071
     18          1           0       -4.701115    1.980823    0.221210
     19          1           0       -4.541375    3.657345   -0.278098
     20          1           0       -2.645508    0.437881   -0.846814
     21          1           0       -1.720390    4.452254    0.063292
     22          1           0        0.409207    3.389422   -0.870064
     23          1           0        3.528893    3.143728    2.203001
     24          1           0        3.433931    1.578935    3.055505
     25          1           0        4.810227    2.656655    3.320378
     26          1           0        5.504604    0.794398    1.819742
     27          1           0        5.597417    2.341570    0.982783
     28          1           0        1.873913    1.389795    0.848601
     29          1           0        5.497374    0.342058   -1.048246
     30          1           0        3.602294   -0.393657   -2.599314
     31          8           0        0.524348    0.086948   -3.806909
     32          1           0        0.213407   -0.715229   -4.270398
     33          1           0        0.686666    0.821359   -4.429715
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.961284   -2.514015    3.462437
     36          1           0       -4.270972   -2.760074    2.017528
     37          1           0       -3.127064   -4.744366    3.114494
     38          6           0       -2.085018   -4.082343    1.244474
     39          1           0       -3.050109   -5.023552    0.427808
     40          1           0       -0.889965   -4.896233    1.819648
     41          6           0       -1.650121   -2.384918    0.357226
     42          1           0       -0.600191   -1.686512    0.989381
     43          1           0       -2.636735   -1.578400    0.161875
     44          6           0       -1.050960   -2.599118   -1.032331
     45          8           0       -0.405062   -1.661691   -1.657379
     46          7           0       -1.153854   -3.806077   -1.604792
     47          1           0       -0.698220   -3.987906   -2.494640
     48          1           0       -1.699383   -4.545093   -1.169975
     49         30           0        0.417782    0.145387   -1.746378
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553459   0.000000
     3  C    2.547362   1.502462   0.000000
     4  C    3.699099   2.635865   1.383778   0.000000
     5  N    3.175651   2.560104   1.403609   2.206053   0.000000
     6  C    4.380459   3.697780   2.261066   2.210744   1.363854
     7  N    4.655024   3.764799   2.284598   1.409021   2.215472
     8  C    8.270355   8.504843   7.358126   7.124843   6.523427
     9  C    9.124344   9.121329   7.824451   7.366211   7.010134
    10  C    8.505725   8.279082   6.891938   6.257417   6.178806
    11  C    7.259563   6.954544   5.559008   4.879693   4.953016
    12  N    9.416944   8.994208   7.539974   6.735623   6.891520
    13  C    8.903745   8.290665   6.813583   5.862987   6.313823
    14  N    7.568004   6.980572   5.518290   4.586292   5.078384
    15  H    1.096958   2.204382   2.812750   3.668618   3.477021
    16  H    1.094953   2.183281   3.482246   4.605701   4.190369
    17  H    1.098917   2.214118   2.862577   4.135529   2.981362
    18  H    2.179344   1.096330   2.117146   2.767192   3.427087
    19  H    2.187653   1.099584   2.143663   3.317398   2.890421
    20  H    4.170761   3.061907   2.215807   1.077003   3.261382
    21  H    3.147399   2.848094   2.153853   3.188418   1.014684
    22  H    5.222680   4.672275   3.295179   3.261258   2.162302
    23  H    7.602022   7.834486   6.704700   6.621791   5.741159
    24  H    7.790174   8.090530   7.013699   6.737847   6.355410
    25  H    9.020545   9.375611   8.296740   8.143781   7.427241
    26  H    9.891334   9.914369   8.634244   8.088036   7.921749
    27  H    9.744388   9.708703   8.388323   7.993468   7.444144
    28  H    6.314507   6.152632   4.838364   4.318955   4.246703
    29  H   10.413881   9.997852   8.538825   7.735417   7.855774
    30  H    9.593775   8.844972   7.366783   6.323262   6.948181
    31  O    7.947101   6.788554   5.438972   4.308544   5.389207
    32  H    8.464606   7.245014   5.986437   4.776871   6.115817
    33  H    8.239328   7.042647   5.697637   4.727864   5.491735
    34  C    6.993337   6.884237   6.674598   5.925889   7.648523
    35  H    6.401491   6.577795   6.292598   5.705829   7.055303
    36  H    6.074392   5.882394   5.964418   5.387579   7.136408
    37  H    8.207742   8.163941   8.023706   7.284008   9.007187
    38  C    7.672178   7.291722   6.818420   5.804122   7.723423
    39  H    8.508472   7.963812   7.610712   6.569162   8.647976
    40  H    8.795896   8.527287   7.927838   6.886384   8.664398
    41  C    6.354998   5.790671   5.080243   3.949357   5.900380
    42  H    6.134326   5.770221   4.879638   3.836652   5.419399
    43  H    5.355436   4.681732   4.148141   3.123957   5.173273
    44  C    7.220601   6.400591   5.476997   4.150858   6.165952
    45  O    7.086192   6.165317   5.020955   3.646061   5.483920
    46  N    8.416981   7.544367   6.697232   5.366837   7.435498
    47  H    9.122709   8.154465   7.219819   5.852851   7.865208
    48  H    8.731259   7.933962   7.236368   5.968661   8.084515
    49  Zn   6.545451   5.653795   4.239198   3.046865   4.211117
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349235   0.000000
     8  C    5.734088   6.125730   0.000000
     9  C    5.980138   6.199494   1.543495   0.000000
    10  C    5.004871   5.023792   2.548195   1.506159   0.000000
    11  C    3.779016   3.679483   3.080966   2.647968   1.385679
    12  N    5.598617   5.438388   3.877151   2.556086   1.404541
    13  C    4.976691   4.583510   4.787295   3.698083   2.262138
    14  N    3.780202   3.329172   4.457081   3.773046   2.286347
    15  H    4.463660   4.582697   7.739451   8.630770   8.057850
    16  H    5.432922   5.667292   9.284576  10.182984   9.587291
    17  H    4.242444   4.824259   7.879374   8.812722   8.311941
    18  H    4.368643   4.108406   9.124099   9.676296   8.755459
    19  H    4.103367   4.331403   9.210395   9.801565   8.948964
    20  H    3.234659   2.182602   7.791686   7.959172   6.784975
    21  H    2.118689   3.189282   6.704809   7.323455   6.651930
    22  H    1.078659   2.170098   5.168436   5.337308   4.438664
    23  H    5.025196   5.620647   1.097175   2.196288   2.833682
    24  H    5.646446   5.883624   1.097048   2.196725   2.837702
    25  H    6.717590   7.178610   1.094398   2.173453   3.482116
    26  H    6.887296   6.967562   2.172445   1.099611   2.137258
    27  H    6.394994   6.750900   2.169511   1.099803   2.135119
    28  H    3.252655   3.275514   2.958607   3.081212   2.219273
    29  H    6.557083   6.426235   4.329370   2.837255   2.154218
    30  H    5.600768   5.086077   5.839151   4.670763   3.296310
    31  O    4.288136   3.433577   7.634657   6.978329   5.491813
    32  H    5.101152   4.113415   8.420717   7.724056   6.220959
    33  H    4.403706   3.797560   7.923388   7.245170   5.802377
    34  C    7.578733   6.574355   9.107967   9.395364   8.578554
    35  H    6.990591   6.194816   7.793762   8.260563   7.642091
    36  H    7.310785   6.344786   9.800212  10.173642   9.281556
    37  H    8.934161   7.921098  10.106793  10.376287   9.623716
    38  C    7.411079   6.248828   8.983842   9.010824   8.038145
    39  H    8.383237   7.140600  10.454586  10.399656   9.330834
    40  H    8.202110   7.089830   8.784655   8.718510   7.869941
    41  C    5.500037   4.299226   7.739124   7.742356   6.633934
    42  H    4.891094   3.857850   6.361568   6.423995   5.415267
    43  H    5.017374   3.853485   8.139536   8.275360   7.157672
    44  C    5.519520   4.203790   7.965968   7.687016   6.399260
    45  O    4.643920   3.343996   7.335379   6.946649   5.558658
    46  N    6.778544   5.445774   9.067809   8.664997   7.363180
    47  H    7.098914   5.776543   9.385752   8.828846   7.466644
    48  H    7.536337   6.209028   9.715166   9.386149   8.150219
    49  Zn   3.074385   2.030893   6.066708   5.673729   4.246549
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208242   0.000000
    13  C    2.213507   1.362956   0.000000
    14  N    1.412015   2.214698   1.348573   0.000000
    15  H    6.828216   9.019972   8.561899   7.217698   0.000000
    16  H    8.341023  10.502426   9.973771   8.634646   1.774303
    17  H    7.149494   9.291757   8.890905   7.587753   1.779504
    18  H    7.392436   9.396513   8.601210   7.295711   2.550769
    19  H    7.648411   9.614099   8.883198   7.616832   3.105300
    20  H    5.406327   7.158350   6.187397   4.959984   4.039320
    21  H    5.531654   7.449827   6.996837   5.809164   3.617124
    22  H    3.397057   5.034211   4.570301   3.528554   5.303405
    23  H    3.063208   4.166556   4.910238   4.421699   7.182845
    24  H    3.046027   4.190835   4.930185   4.422159   7.145242
    25  H    4.160561   4.708089   5.743985   5.518081   8.477254
    26  H    3.323908   2.856998   4.073861   4.318589   9.313889
    27  H    3.341319   2.826681   4.054372   4.321155   9.340914
    28  H    1.077230   3.264283   3.237240   2.185443   5.842648
    29  H    3.190596   1.014881   2.118002   3.188645  10.016343
    30  H    3.263295   2.162164   1.078321   2.167938   9.296370
    31  O    4.597555   4.985749   3.661846   3.291556   7.907614
    32  H    5.349092   5.626988   4.268340   3.997829   8.404965
    33  H    4.996054   5.257776   4.010366   3.759543   8.309854
    34  C    7.539635   9.053635   8.420230   7.441998   6.129026
    35  H    6.675505   8.327716   7.906610   6.880237   5.404749
    36  H    8.092219   9.786519   9.036429   7.932232   5.350033
    37  H    8.676182  10.061398   9.473135   8.584961   7.321561
    38  C    7.044068   8.284399   7.535200   6.702962   6.899432
    39  H    8.311761   9.435099   8.552697   7.785214   7.846257
    40  H    7.095289   8.068282   7.484862   6.843508   7.941022
    41  C    5.484525   6.898176   6.040331   5.057456   5.701969
    42  H    4.305684   5.844219   5.173996   4.138260   5.395452
    43  H    5.881620   7.505280   6.594593   5.474523   4.814061
    44  C    5.312713   6.358617   5.307437   4.519582   6.721611
    45  O    4.453747   5.423200   4.264241   3.474081   6.704000
    46  N    6.397774   7.142035   6.057846   5.493042   7.926955
    47  H    6.590213   7.056504   5.903599   5.527505   8.698809
    48  H    7.191134   7.992771   6.970531   6.384641   8.185493
    49  Zn   3.058964   4.206829   3.064777   2.030947   6.306246
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764005   0.000000
    18  H    2.495478   3.105023   0.000000
    19  H    2.513592   2.554981   1.756574   0.000000
    20  H    4.937539   4.814139   2.783319   3.779246   0.000000
    21  H    4.085171   2.624577   3.875259   2.950659   4.218925
    22  H    6.280782   4.912105   5.412062   4.993042   4.247754
    23  H    8.621720   7.116678   8.544758   8.458657   7.399068
    24  H    8.776407   7.503550   8.624020   8.890344   7.313664
    25  H    9.997492   8.564411  10.026326  10.069899   8.824762
    26  H   10.933931   9.641876  10.398058  10.654534   8.582654
    27  H   10.810259   9.346164  10.332952  10.301271   8.655476
    28  H    7.389124   6.186649   6.631284   6.896895   4.919932
    29  H   11.501199  10.261938  10.407028  10.600035   8.145936
    30  H   10.645274   9.637324   9.085159   9.387120   6.541998
    31  O    8.876223   8.181241   6.864253   7.131746   4.351242
    32  H    9.341070   8.798427   7.183019   7.593801   4.606950
    33  H    9.165547   8.384706   7.211355   7.253355   4.907914
    34  C    7.388237   7.832909   6.254508   7.902345   5.211518
    35  H    6.891556   7.082788   6.181893   7.663822   5.267969
    36  H    6.305890   7.041724   5.088014   6.821018   4.590588
    37  H    8.517684   9.062403   7.488451   9.170535   6.540607
    38  C    8.198678   8.472941   6.682291   8.261640   5.011991
    39  H    8.926306   9.402790   7.199289   8.836297   5.622776
    40  H    9.384818   9.502160   8.023327   9.533994   6.216488
    41  C    7.044002   7.066500   5.327922   6.728442   3.226252
    42  H    6.951421   6.671050   5.554909   6.759900   3.473900
    43  H    5.977527   6.156122   4.115004   5.588762   2.254533
    44  C    7.976619   7.863707   5.989228   7.203832   3.435165
    45  O    7.944209   7.591690   5.937430   6.877765   3.175659
    46  N    9.108189   9.115165   7.028909   8.302897   4.561879
    47  H    9.846147   9.775667   7.682755   8.839274   5.108312
    48  H    9.338338   9.504345   7.316650   8.726532   5.082284
    49  Zn   7.538057   6.782164   5.783021   6.251635   3.206012
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556550   0.000000
    23  H    5.817694   4.385948   0.000000
    24  H    6.616368   5.276070   1.784477   0.000000
    25  H    7.515433   6.120925   1.768499   1.768001   0.000000
    26  H    8.286469   6.319199   3.093488   2.535802   2.490394
    27  H    7.671424   5.607901   2.532031   3.091675   2.486623
    28  H    4.786896   3.016236   2.765798   2.709217   4.041851
    29  H    8.380056   5.933600   4.721745   4.756935   4.991433
    30  H    7.674849   5.243835   5.964957   5.991364   6.768032
    31  O    6.250856   4.420933   7.381748   7.601606   8.704617
    32  H    7.015934   5.333739   8.233401   8.324892   9.493168
    33  H    6.258150   4.398073   7.580540   8.009364   8.968612
    34  C    8.445953   8.386342   9.271764   8.153262   9.916149
    35  H    7.755071   7.696776   7.983626   6.784260   8.521113
    36  H    7.895706   8.249761   9.784026   8.903366  10.653945
    37  H    9.791138   9.723190  10.361207   9.112315  10.854404
    38  C    8.623659   8.155961   9.200591   8.111023   9.862447
    39  H    9.575590   9.188550  10.636684   9.619792  11.363865
    40  H    9.548225   8.807637   9.182278   7.883604   9.580735
    41  C    6.843848   6.252205   7.797115   6.988593   8.714002
    42  H    6.308482   5.499230   6.469423   5.586247   7.319103
    43  H    6.100672   5.917931   8.029923   7.429323   9.130667
    44  C    7.167313   6.166119   8.026376   7.367549   8.995706
    45  O    6.486225   5.176547   7.312359   6.888454   8.403893
    46  N    8.444141   7.399878   9.204738   8.471393  10.079408
    47  H    8.878297   7.634828   9.528721   8.880794  10.407094
    48  H    9.081500   8.215390   9.890895   9.039321  10.695956
    49  Zn   5.137684   3.360322   5.853773   5.848957   7.160451
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761492   0.000000
    28  H    3.805198   3.845564   0.000000
    29  H    2.903450   2.851865   4.221996   0.000000
    30  H    4.955635   4.928834   4.249250   2.557033   0.000000
    31  O    7.547359   7.332155   5.019213   5.692652   3.341110
    32  H    8.207652   8.119575   5.778629   6.278569   3.792161
    33  H    7.891069   7.464694   5.439972   5.899743   3.650687
    34  C    9.466612  10.433592   7.051280   9.893618   8.828905
    35  H    8.329678   9.319836   6.064702   9.172513   8.496714
    36  H   10.403618  11.157175   7.506491  10.697792   9.428864
    37  H   10.337311  11.439897   8.232374  10.843479   9.841775
    38  C    9.039685  10.017731   6.765659   9.073288   7.792729
    39  H   10.438828  11.372454   8.096547  10.199410   8.651813
    40  H    8.560011   9.755626   6.935135   8.744289   7.744728
    41  C    7.964741   8.675126   5.187362   7.778074   6.347765
    42  H    6.641757   7.391605   3.950275   6.741462   5.675481
    43  H    8.640607   9.156490   5.443135   8.444896   6.924829
    44  C    7.913640   8.524787   5.291901   7.178540   5.382589
    45  O    7.283330   7.682858   4.559082   6.262971   4.307442
    46  N    8.787882   9.490457   6.494890   7.858473   5.937561
    47  H    8.941999   9.580698   6.834676   7.695844   5.605711
    48  H    9.452302  10.261763   7.215677   8.700137   6.883692
    49  Zn   6.246134   6.253012   3.225335   5.131113   3.340537
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977239   0.000000
    33  H    0.976521   1.615691   0.000000
    34  C    8.035411   7.963257   8.934437   0.000000
    35  H    8.110904   8.231747   8.967855   1.687501   0.000000
    36  H    8.063788   7.989308   8.886606   1.672865   2.735501
    37  H    9.196751   9.051481  10.121112   1.365338   2.540585
    38  C    7.050408   6.858136   7.995308   1.575184   2.719250
    39  H    7.538354   7.161377   8.468884   2.545750   4.085620
    40  H    7.647909   7.469062   8.615750   2.493822   3.085683
    41  C    5.308339   5.260751   6.217362   2.729836   3.123431
    42  H    5.235852   5.410232   6.108356   3.308089   2.941657
    43  H    5.340138   5.339795   6.155203   3.067599   3.496473
    44  C    4.170710   3.953825   5.124570   4.087590   4.586816
    45  O    2.922673   2.847132   3.878563   5.191783   5.418561
    46  N    4.777167   4.304440   5.725458   4.457510   5.291331
    47  H    4.452095   3.833378   5.365766   5.465072   6.265338
    48  H    5.775310   5.285759   6.716989   3.978561   5.064890
    49  Zn   2.064112   2.674529   2.780204   6.522718   6.313805
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.539542   0.000000
    38  C    2.669157   2.240783   0.000000
    39  H    3.023416   2.702249   1.576141   0.000000
    40  H    4.004190   2.589267   1.556083   2.572869   0.000000
    41  C    3.125092   3.918020   1.964076   2.987865   3.003867
    42  H    3.960335   4.500185   2.830157   4.177714   3.328005
    43  H    2.740535   4.356802   2.783190   3.480039   4.099687
    44  C    4.438020   5.109644   2.907418   3.465037   3.665576
    45  O    5.445791   6.299441   4.135524   4.758822   4.773585
    46  N    4.892008   5.200539   3.010267   3.034714   3.603452
    47  H    5.884878   6.159050   3.989123   3.891613   4.413039
    48  H    4.467609   4.520470   2.488457   2.146227   3.117099
    49  Zn   6.677806   7.752657   5.751774   6.593275   6.312264
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.410583   0.000000
    43  H    1.289201   2.200901   0.000000
    44  C    1.528315   2.263484   2.232190   0.000000
    45  O    2.476260   2.654059   2.880448   1.298706   0.000000
    46  N    2.472952   3.395413   3.206648   1.339795   2.271970
    47  H    3.407173   4.176652   4.076840   2.047317   2.489623
    48  H    2.645964   3.747336   3.384334   2.055777   3.197943
    49  Zn   3.886363   3.446230   3.992861   3.193645   1.987592
                   46         47         48         49
    46  N    0.000000
    47  H    1.016117   0.000000
    48  H    1.016274   1.751435   0.000000
    49  Zn   4.254898   4.346201   5.178342   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.225579   -4.416662    1.200345
      2          6           0        3.266134   -3.723443   -0.189273
      3          6           0        2.013988   -2.951381   -0.494957
      4          6           0        1.792914   -1.605953   -0.731162
      5          7           0        0.741678   -3.538968   -0.572971
      6          6           0       -0.189995   -2.577933   -0.834686
      7          7           0        0.417013   -1.376764   -0.930437
      8          6           0       -4.249910   -1.393271    3.037450
      9          6           0       -4.879505   -0.327242    2.115728
     10          6           0       -3.948838    0.149148    1.031558
     11          6           0       -2.630997   -0.153008    0.728073
     12          7           0       -4.333640    1.080755    0.053412
     13          6           0       -3.290442    1.314734   -0.791953
     14          7           0       -2.227271    0.577943   -0.410567
     15          1           0        3.068936   -3.688855    2.005998
     16          1           0        4.173913   -4.931298    1.386714
     17          1           0        2.431177   -5.173567    1.260660
     18          1           0        4.112546   -3.027595   -0.225601
     19          1           0        3.448127   -4.470530   -0.975292
     20          1           0        2.519769   -0.812491   -0.776276
     21          1           0        0.545751   -4.526509   -0.446645
     22          1           0       -1.246409   -2.770433   -0.936859
     23          1           0       -3.960691   -2.289558    2.474587
     24          1           0       -3.367400   -1.002557    3.559019
     25          1           0       -4.974396   -1.699797    3.798283
     26          1           0       -5.202311    0.533219    2.719505
     27          1           0       -5.787506   -0.740722    1.652980
     28          1           0       -1.964054   -0.819669    1.248818
     29          1           0       -5.250833    1.509885   -0.014318
     30          1           0       -3.328556    1.992119   -1.630090
     31          8           0       -0.601157    0.941919   -3.249162
     32          1           0       -0.104307    1.704301   -3.605404
     33          1           0       -1.006534    0.412445   -3.962549
     34          6           0        4.098658    2.246324    3.136610
     35          1           0        2.987616    1.328248    4.014324
     36          1           0        5.173069    1.216332    2.372910
     37          1           0        4.717675    3.185830    3.910105
     38          6           0        3.411564    3.201560    2.089409
     39          1           0        4.550824    3.986895    1.334722
     40          1           0        2.538885    4.180790    2.926627
     41          6           0        2.453102    1.887646    0.988238
     42          1           0        1.290288    1.389776    1.612525
     43          1           0        3.153085    0.898439    0.548316
     44          6           0        1.851994    2.518486   -0.267332
     45          8           0        0.926077    1.928118   -0.960716
     46          7           0        2.258695    3.739834   -0.638751
     47          1           0        1.817749    4.205331   -1.427024
     48          1           0        3.019646    4.206607   -0.153066
     49         30           0       -0.383207    0.461648   -1.253568
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1977860      0.1515845      0.1210002
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1896.3121772403 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12291 LenP2D=   47033.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000883    0.000202   -0.000864 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.66169796     A.U. after   10 cycles
            NFock= 10  Conv=0.69D-08     -V/T= 1.9613
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12291 LenP2D=   47033.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000343954   -0.000226719    0.000907378
      3        6          -0.000462852    0.000658772   -0.001229370
      4        6           0.000239853    0.000182151    0.000696478
      5        7           0.000325722   -0.000246047    0.000319232
      6        6           0.000619305   -0.000102799    0.000962806
      7        7          -0.001530569   -0.000235422   -0.001666559
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000181829    0.000439468   -0.000216808
     10        6          -0.000108042   -0.000231510    0.000376288
     11        6           0.000340652   -0.000138153   -0.000050599
     12        7          -0.000068240    0.000383539   -0.000277830
     13        6          -0.000118735   -0.000860512   -0.000243501
     14        7          -0.000156733    0.000479037    0.000206216
     15        1          -0.000256289    0.000347174   -0.000397974
     16        1          -0.000011343   -0.000203178   -0.000074363
     17        1          -0.000145208   -0.000561379   -0.000147928
     18        1           0.000239112    0.000479216   -0.000035237
     19        1           0.000404584    0.000056698    0.000685091
     20        1          -0.000114989    0.000344909   -0.000261730
     21        1          -0.000097059   -0.000093799   -0.000174172
     22        1          -0.000147760   -0.000059436   -0.000272267
     23        1           0.000011339    0.000014009    0.000070941
     24        1          -0.000006575    0.000096790    0.000059177
     25        1          -0.000026378   -0.000037796   -0.000023959
     26        1          -0.000059161   -0.000003799    0.000040926
     27        1           0.000161370   -0.000185834   -0.000048569
     28        1          -0.000024596    0.000066524    0.000025524
     29        1           0.000000494   -0.000016504   -0.000013590
     30        1           0.000078471   -0.000033836    0.000041577
     31        8          -0.001142681   -0.000020092   -0.000135797
     32        1           0.000092155    0.000043152   -0.000167930
     33        1           0.000356081   -0.000055109    0.000030249
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.049750943   -0.055935599   -0.050183851
     36        1           0.073570621   -0.042670180    0.029680804
     37        1           0.005170933    0.082333883   -0.023324881
     38        6           0.005427670    0.007275791    0.000687010
     39        1           0.056755833    0.053133457    0.041311026
     40        1          -0.064766803    0.048685500   -0.042999233
     41        6           0.015599205    0.019794298    0.017865005
     42        1          -0.070902240   -0.044888466   -0.029213964
     43        1           0.051603378   -0.050442431    0.023965383
     44        6           0.005311704   -0.002788253    0.002927056
     45        8          -0.001846586    0.000819425    0.000957085
     46        7          -0.001880738    0.000326479   -0.002332084
     47        1          -0.001995698   -0.000259452   -0.000237233
     48        1           0.003104579    0.000894542    0.001100568
     49       30           0.001001378   -0.000642485    0.001752697
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.082333883 RMS     0.019265539

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.091098264 RMS     0.015488728
 Search for a local minimum.
 Step number  93 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   93   64
 ITU=  0  0  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01073161 RMS(Int)=  0.00003414
 Iteration  2 RMS(Cart)=  0.00011752 RMS(Int)=  0.00000899
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000899
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00016   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00005   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00023   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00017   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00026   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00026   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.02426   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.01561   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.02955   0.00000   0.00000   0.00000   4.72044
    R1        2.93561  -0.00095   0.00000  -0.00052  -0.00052   2.93509
    R2        2.07295  -0.00058   0.00000  -0.00032  -0.00032   2.07263
    R3        2.06916  -0.00005   0.00000  -0.00003  -0.00002   2.06914
    R4        2.07665  -0.00057   0.00000  -0.00031  -0.00031   2.07634
    R5        2.83924   0.00017   0.00000   0.00005   0.00005   2.83929
    R6        2.07176  -0.00052   0.00000  -0.00029  -0.00029   2.07148
    R7        2.07791  -0.00051   0.00000  -0.00028  -0.00028   2.07763
    R8        2.61496   0.00019   0.00000   0.00009   0.00009   2.61505
    R9        2.65244  -0.00013   0.00000  -0.00008  -0.00008   2.65236
   R10        2.66266   0.00011   0.00000   0.00004   0.00004   2.66271
   R11        2.03524  -0.00022   0.00000  -0.00012  -0.00012   2.03512
   R12        2.57731  -0.00016   0.00000  -0.00011  -0.00011   2.57720
   R13        1.91747  -0.00013   0.00000  -0.00007  -0.00007   1.91740
   R14        2.54968   0.00005   0.00000   0.00002   0.00002   2.54970
   R15        2.03837  -0.00012   0.00000  -0.00007  -0.00007   2.03830
   R16        3.83783   0.00056   0.00000   0.00027   0.00026   3.83809
   R17        2.91678  -0.00010   0.00000  -0.00005  -0.00005   2.91673
   R18        2.07336  -0.00002   0.00000  -0.00001  -0.00001   2.07335
   R19        2.07312  -0.00003   0.00000  -0.00002  -0.00002   2.07310
   R20        2.06811  -0.00005   0.00000  -0.00003  -0.00003   2.06809
   R21        2.84623  -0.00044   0.00000  -0.00016  -0.00016   2.84607
   R22        2.07796  -0.00001   0.00000  -0.00001  -0.00001   2.07795
   R23        2.07833   0.00000   0.00000   0.00000   0.00000   2.07833
   R24        2.61855  -0.00029   0.00000  -0.00008  -0.00008   2.61848
   R25        2.65420   0.00010   0.00000   0.00005   0.00005   2.65425
   R26        2.66832  -0.00026   0.00000  -0.00006  -0.00006   2.66826
   R27        2.03567   0.00006   0.00000   0.00003   0.00003   2.03570
   R28        2.57561  -0.00011   0.00000  -0.00008  -0.00008   2.57553
   R29        1.91785   0.00001   0.00000   0.00000   0.00000   1.91785
   R30        2.54843   0.00016   0.00000   0.00008   0.00008   2.54851
   R31        2.03773  -0.00001   0.00000  -0.00001  -0.00001   2.03772
   R32        3.83793  -0.00043   0.00000  -0.00016  -0.00016   3.83777
   R33        1.84671   0.00001   0.00000   0.00001   0.00001   1.84672
   R34        1.84536   0.00000   0.00000   0.00000   0.00000   1.84536
   R35        3.90061   0.00024   0.00000   0.00013   0.00013   3.90074
   R36        3.18891  -0.09011   0.00000  -0.04946  -0.04946   3.13946
   R37        3.16126  -0.08999   0.00000  -0.04939  -0.04939   3.11187
   R38        2.58012  -0.08338   0.00000  -0.04577  -0.04577   2.53435
   R39        2.97667  -0.02447   0.00000  -0.01340  -0.01340   2.96326
   R40        2.97847  -0.08789   0.00000  -0.04824  -0.04824   2.93024
   R41        2.94057  -0.09110   0.00000  -0.05000  -0.05000   2.89057
   R42        3.71157  -0.07411   0.00000  -0.04059  -0.04058   3.67098
   R43        2.66562  -0.08809   0.00000  -0.04835  -0.04835   2.61727
   R44        2.43624  -0.07468   0.00000  -0.04099  -0.04099   2.39525
   R45        2.88810  -0.00157   0.00000  -0.00083  -0.00083   2.88727
   R46        2.45420  -0.00193   0.00000  -0.00095  -0.00094   2.45325
   R47        2.53185  -0.00018   0.00000  -0.00010  -0.00010   2.53175
   R48        3.75600  -0.00110   0.00000  -0.00048  -0.00048   3.75552
   R49        1.92018  -0.00064   0.00000  -0.00035  -0.00035   1.91983
   R50        1.92048  -0.00185   0.00000  -0.00101  -0.00101   1.91947
    A1        1.94404  -0.00011   0.00000  -0.00006  -0.00006   1.94398
    A2        1.91706  -0.00012   0.00000  -0.00007  -0.00007   1.91699
    A3        1.95555  -0.00006   0.00000  -0.00003  -0.00003   1.95552
    A4        1.88652   0.00004   0.00000   0.00002   0.00002   1.88655
    A5        1.88962   0.00006   0.00000   0.00003   0.00003   1.88965
    A6        1.86819   0.00020   0.00000   0.00011   0.00011   1.86830
    A7        1.97094   0.00033   0.00000   0.00009   0.00009   1.97103
    A8        1.91031  -0.00024   0.00000  -0.00012  -0.00012   1.91019
    A9        1.91832  -0.00023   0.00000  -0.00009  -0.00009   1.91823
   A10        1.88654  -0.00003   0.00000   0.00001   0.00001   1.88655
   A11        1.91945  -0.00002   0.00000   0.00002   0.00002   1.91947
   A12        1.85435   0.00018   0.00000   0.00009   0.00009   1.85444
   A13        2.30164  -0.00005   0.00000  -0.00003  -0.00003   2.30161
   A14        2.15511   0.00017   0.00000   0.00007   0.00007   2.15518
   A15        1.82629  -0.00012   0.00000  -0.00005  -0.00005   1.82624
   A16        1.91590   0.00009   0.00000   0.00003   0.00003   1.91593
   A17        2.23400  -0.00018   0.00000  -0.00009  -0.00009   2.23391
   A18        2.13325   0.00009   0.00000   0.00006   0.00006   2.13331
   A19        1.91229   0.00009   0.00000   0.00004   0.00004   1.91234
   A20        2.18406  -0.00011   0.00000  -0.00005  -0.00005   2.18400
   A21        2.18681   0.00001   0.00000   0.00001   0.00001   2.18682
   A22        1.91092   0.00014   0.00000   0.00007   0.00007   1.91099
   A23        2.16694   0.00002   0.00000   0.00001   0.00001   2.16695
   A24        2.20529  -0.00016   0.00000  -0.00008  -0.00008   2.20520
   A25        1.85925  -0.00021   0.00000  -0.00010  -0.00010   1.85915
   A26        2.15857   0.00183   0.00000   0.00101   0.00101   2.15958
   A27        2.26517  -0.00163   0.00000  -0.00092  -0.00092   2.26426
   A28        1.94483   0.00007   0.00000   0.00004   0.00004   1.94487
   A29        1.94557   0.00015   0.00000   0.00008   0.00008   1.94565
   A30        1.91619  -0.00006   0.00000  -0.00003  -0.00003   1.91616
   A31        1.89947  -0.00009   0.00000  -0.00005  -0.00005   1.89942
   A32        1.87795  -0.00003   0.00000  -0.00002  -0.00001   1.87794
   A33        1.87734  -0.00006   0.00000  -0.00003  -0.00003   1.87731
   A34        1.97824  -0.00038   0.00000  -0.00005  -0.00004   1.97819
   A35        1.90954   0.00007   0.00000   0.00003   0.00003   1.90957
   A36        1.90537   0.00023   0.00000   0.00004   0.00004   1.90541
   A37        1.90618   0.00009   0.00000   0.00000   0.00000   1.90618
   A38        1.90307   0.00010   0.00000   0.00001   0.00001   1.90307
   A39        1.85757  -0.00010   0.00000  -0.00003  -0.00003   1.85753
   A40        2.31358  -0.00025   0.00000   0.00001   0.00001   2.31359
   A41        2.14338   0.00012   0.00000  -0.00006  -0.00006   2.14332
   A42        1.82623   0.00013   0.00000   0.00005   0.00005   1.82628
   A43        1.91310  -0.00010   0.00000  -0.00007  -0.00007   1.91303
   A44        2.23685   0.00003   0.00000   0.00003   0.00003   2.23688
   A45        2.13313   0.00007   0.00000   0.00005   0.00005   2.13318
   A46        1.91359  -0.00003   0.00000   0.00001   0.00002   1.91360
   A47        2.18283   0.00003   0.00000   0.00000   0.00000   2.18284
   A48        2.18675   0.00000   0.00000  -0.00002  -0.00002   2.18673
   A49        1.91156  -0.00021   0.00000  -0.00009  -0.00009   1.91148
   A50        2.16866   0.00002   0.00000   0.00000   0.00000   2.16866
   A51        2.20296   0.00019   0.00000   0.00009   0.00009   2.20305
   A52        1.86029   0.00021   0.00000   0.00009   0.00009   1.86039
   A53        2.17085   0.00068   0.00000   0.00051   0.00052   2.17136
   A54        2.25199  -0.00089   0.00000  -0.00061  -0.00061   2.25138
   A55        1.94738  -0.00010   0.00000  -0.00005  -0.00005   1.94732
   A56        2.07176   0.00025   0.00000   0.00014   0.00014   2.07190
   A57        2.24460  -0.00012   0.00000  -0.00006  -0.00006   2.24454
   A58        1.90216  -0.00452   0.00000  -0.00248  -0.00248   1.89969
   A59        1.95865  -0.01487   0.00000  -0.00816  -0.00818   1.95047
   A60        1.96982  -0.00333   0.00000  -0.00183  -0.00184   1.96798
   A61        1.97264  -0.01597   0.00000  -0.00877  -0.00883   1.96381
   A62        1.92840   0.00453   0.00000   0.00249   0.00246   1.93087
   A63        1.72855   0.03685   0.00000   0.02023   0.02018   1.74874
   A64        1.88094  -0.00732   0.00000  -0.00412  -0.00411   1.87683
   A65        1.84270  -0.00149   0.00000  -0.00083  -0.00080   1.84190
   A66        1.75169   0.02911   0.00000   0.01615   0.01618   1.76787
   A67        1.92776   0.00510   0.00000   0.00283   0.00280   1.93056
   A68        2.00160  -0.00898   0.00000  -0.00497  -0.00499   1.99662
   A69        2.03639  -0.01329   0.00000  -0.00733  -0.00737   2.02902
   A70        1.97172  -0.00796   0.00000  -0.00429  -0.00431   1.96740
   A71        2.02601  -0.01413   0.00000  -0.00776  -0.00778   2.01824
   A72        1.95671   0.01001   0.00000   0.00531   0.00532   1.96203
   A73        1.90476   0.00371   0.00000   0.00201   0.00197   1.90673
   A74        1.75692   0.00545   0.00000   0.00310   0.00311   1.76003
   A75        1.82341   0.00692   0.00000   0.00383   0.00385   1.82725
   A76        2.13105  -0.00182   0.00000  -0.00053  -0.00052   2.13053
   A77        2.07674   0.00077   0.00000   0.00018   0.00017   2.07691
   A78        2.07465   0.00112   0.00000   0.00039   0.00038   2.07503
   A79        2.09549   0.00163   0.00000   0.00089   0.00089   2.09638
   A80        2.11005  -0.00144   0.00000  -0.00079  -0.00079   2.10926
   A81        2.07746  -0.00017   0.00000  -0.00009  -0.00009   2.07737
   A82        1.92150   0.00031   0.00000  -0.00005  -0.00006   1.92144
   A83        1.98893  -0.00078   0.00000  -0.00026  -0.00026   1.98867
   A84        1.96588   0.00096   0.00000   0.00046   0.00046   1.96634
   A85        1.86722   0.00034   0.00000   0.00015   0.00014   1.86736
   A86        2.08830  -0.00084   0.00000  -0.00009  -0.00009   2.08821
   A87        1.61114  -0.00021   0.00000  -0.00029  -0.00029   1.61085
   A88        2.86250  -0.00101   0.00000   0.00020   0.00021   2.86272
   A89        3.65856  -0.00103   0.00000  -0.00086  -0.00086   3.65771
    D1       -1.01489  -0.00001   0.00000   0.00000   0.00000  -1.01489
    D2        1.08755   0.00000   0.00000  -0.00001  -0.00001   1.08754
    D3        3.11785  -0.00006   0.00000  -0.00002  -0.00002   3.11783
    D4       -3.10444   0.00008   0.00000   0.00005   0.00005  -3.10439
    D5       -1.00200   0.00010   0.00000   0.00004   0.00004  -1.00196
    D6        1.02830   0.00004   0.00000   0.00003   0.00003   1.02833
    D7        1.10480  -0.00005   0.00000  -0.00002  -0.00002   1.10478
    D8       -3.07594  -0.00004   0.00000  -0.00003  -0.00003  -3.07597
    D9       -1.04564  -0.00010   0.00000  -0.00005  -0.00005  -1.04568
   D10        2.06017  -0.00052   0.00000  -0.00031  -0.00031   2.05986
   D11       -1.05987  -0.00025   0.00000  -0.00014  -0.00014  -1.06001
   D12       -0.05580  -0.00040   0.00000  -0.00023  -0.00023  -0.05602
   D13        3.10735  -0.00014   0.00000  -0.00006  -0.00006   3.10729
   D14       -2.07320  -0.00059   0.00000  -0.00035  -0.00035  -2.07355
   D15        1.08995  -0.00033   0.00000  -0.00018  -0.00018   1.08976
   D16       -3.10965   0.00023   0.00000   0.00018   0.00018  -3.10947
   D17        0.04083   0.00020   0.00000   0.00011   0.00011   0.04094
   D18        0.01336   0.00000   0.00000   0.00003   0.00003   0.01340
   D19       -3.11934  -0.00003   0.00000  -0.00003  -0.00003  -3.11937
   D20        3.11783  -0.00009   0.00000  -0.00009  -0.00009   3.11774
   D21       -0.01616  -0.00023   0.00000  -0.00014  -0.00014  -0.01630
   D22       -0.00718   0.00011   0.00000   0.00004   0.00004  -0.00714
   D23       -3.14117  -0.00003   0.00000  -0.00001  -0.00001  -3.14118
   D24       -0.01482  -0.00011   0.00000  -0.00009  -0.00010  -0.01492
   D25        3.10743  -0.00040   0.00000  -0.00028  -0.00029   3.10715
   D26        3.11849  -0.00008   0.00000  -0.00004  -0.00004   3.11846
   D27       -0.04244  -0.00037   0.00000  -0.00023  -0.00023  -0.04267
   D28       -0.00188  -0.00019   0.00000  -0.00010  -0.00010  -0.00198
   D29       -3.13496  -0.00009   0.00000  -0.00002  -0.00002  -3.13498
   D30        3.13209  -0.00005   0.00000  -0.00005  -0.00005   3.13205
   D31       -0.00098   0.00005   0.00000   0.00003   0.00003  -0.00095
   D32        0.01004   0.00018   0.00000   0.00012   0.00012   0.01016
   D33       -3.11061   0.00044   0.00000   0.00030   0.00030  -3.11031
   D34       -3.14031   0.00008   0.00000   0.00004   0.00004  -3.14027
   D35        0.02223   0.00034   0.00000   0.00022   0.00022   0.02245
   D36       -2.54551  -0.00031   0.00000  -0.00025  -0.00025  -2.54576
   D37        1.63992  -0.00044   0.00000  -0.00022  -0.00022   1.63970
   D38       -0.16615  -0.00030   0.00000   0.00001   0.00001  -0.16614
   D39        0.57196  -0.00064   0.00000  -0.00047  -0.00047   0.57148
   D40       -1.52580  -0.00077   0.00000  -0.00044  -0.00044  -1.52624
   D41        2.95131  -0.00063   0.00000  -0.00021  -0.00021   2.95110
   D42       -1.05900  -0.00008   0.00000  -0.00002  -0.00002  -1.05903
   D43        3.09226   0.00001   0.00000  -0.00001  -0.00001   3.09225
   D44        1.06588  -0.00004   0.00000  -0.00002  -0.00001   1.06587
   D45        1.06689  -0.00003   0.00000   0.00000   0.00000   1.06689
   D46       -1.06503   0.00006   0.00000   0.00001   0.00001  -1.06502
   D47       -3.09141   0.00001   0.00000   0.00001   0.00001  -3.09140
   D48       -3.13779  -0.00005   0.00000  -0.00001  -0.00001  -3.13780
   D49        1.01347   0.00004   0.00000   0.00000   0.00000   1.01347
   D50       -1.01291  -0.00001   0.00000   0.00000   0.00000  -1.01291
   D51       -0.03989   0.00004   0.00000  -0.00003  -0.00004  -0.03993
   D52        3.10010  -0.00005   0.00000  -0.00012  -0.00012   3.09997
   D53        2.09390  -0.00006   0.00000  -0.00002  -0.00002   2.09388
   D54       -1.04930  -0.00015   0.00000  -0.00011  -0.00011  -1.04941
   D55       -2.16606  -0.00008   0.00000  -0.00006  -0.00006  -2.16613
   D56        0.97392  -0.00017   0.00000  -0.00015  -0.00015   0.97377
   D57        3.13841  -0.00014   0.00000  -0.00019  -0.00019   3.13822
   D58       -0.01848   0.00000   0.00000  -0.00001  -0.00001  -0.01849
   D59       -0.00179  -0.00006   0.00000  -0.00011  -0.00012  -0.00190
   D60        3.12451   0.00008   0.00000   0.00007   0.00007   3.12457
   D61       -3.13732   0.00002   0.00000   0.00011   0.00012  -3.13720
   D62       -0.00031   0.00007   0.00000   0.00007   0.00007  -0.00023
   D63        0.00305  -0.00004   0.00000   0.00005   0.00005   0.00310
   D64        3.14006   0.00001   0.00000   0.00001   0.00001   3.14007
   D65       -0.00009   0.00014   0.00000   0.00014   0.00014   0.00005
   D66       -3.13136   0.00013   0.00000   0.00021   0.00021  -3.13115
   D67       -3.12747   0.00001   0.00000  -0.00003  -0.00003  -3.12749
   D68        0.02445  -0.00001   0.00000   0.00004   0.00004   0.02450
   D69       -0.00326   0.00014   0.00000   0.00004   0.00004  -0.00322
   D70       -3.14143   0.00002   0.00000  -0.00005  -0.00005  -3.14148
   D71       -3.14026   0.00009   0.00000   0.00008   0.00008  -3.14017
   D72        0.00475  -0.00002   0.00000  -0.00001  -0.00001   0.00475
   D73        0.00204  -0.00017   0.00000  -0.00011  -0.00011   0.00193
   D74        3.13266  -0.00014   0.00000  -0.00017  -0.00017   3.13249
   D75        3.14013  -0.00006   0.00000  -0.00002  -0.00002   3.14011
   D76       -0.01243  -0.00002   0.00000  -0.00008  -0.00008  -0.01251
   D77        0.50519   0.00028   0.00000   0.00001   0.00001   0.50520
   D78        2.67500  -0.00027   0.00000  -0.00025  -0.00025   2.67474
   D79       -1.81313  -0.00068   0.00000  -0.00055  -0.00055  -1.81368
   D80       -2.62366   0.00025   0.00000   0.00008   0.00008  -2.62358
   D81       -0.45386  -0.00030   0.00000  -0.00018  -0.00018  -0.45403
   D82        1.34120  -0.00071   0.00000  -0.00047  -0.00047   1.34073
   D83       -2.04899  -0.00025   0.00000  -0.00017  -0.00016  -2.04915
   D84        2.10622  -0.00038   0.00000  -0.00004  -0.00003   2.10618
   D85       -0.02320   0.00052   0.00000   0.00014   0.00014  -0.02306
   D86        0.86286  -0.00003   0.00000  -0.00005  -0.00005   0.86281
   D87       -1.26513  -0.00017   0.00000   0.00008   0.00009  -1.26504
   D88        2.88864   0.00074   0.00000   0.00026   0.00026   2.88890
   D89       -3.13349   0.00250   0.00000   0.00137   0.00137  -3.13212
   D90        1.08928   0.00092   0.00000   0.00052   0.00054   1.08982
   D91       -1.03399   0.00340   0.00000   0.00186   0.00185  -1.03214
   D92       -0.99881  -0.00238   0.00000  -0.00132  -0.00134  -1.00014
   D93       -3.05922  -0.00397   0.00000  -0.00216  -0.00217  -3.06139
   D94        1.10069  -0.00148   0.00000  -0.00082  -0.00086   1.09984
   D95        1.07518   0.00018   0.00000   0.00009   0.00010   1.07529
   D96       -0.98523  -0.00140   0.00000  -0.00075  -0.00073  -0.98596
   D97       -3.10850   0.00108   0.00000   0.00058   0.00059  -3.10791
   D98        1.32668  -0.00589   0.00000  -0.00317  -0.00316   1.32352
   D99       -0.89247   0.00900   0.00000   0.00496   0.00494  -0.88753
   D100      -2.98599   0.00232   0.00000   0.00140   0.00140  -2.98459
   D101      -2.94618  -0.00098   0.00000  -0.00051  -0.00051  -2.94669
   D102       1.11786   0.01391   0.00000   0.00762   0.00759   1.12545
   D103      -0.97566   0.00723   0.00000   0.00406   0.00405  -0.97161
   D104      -0.65283  -0.01681   0.00000  -0.00924  -0.00921  -0.66204
   D105      -2.87198  -0.00193   0.00000  -0.00111  -0.00110  -2.87309
   D106       1.31768  -0.00861   0.00000  -0.00467  -0.00465   1.31304
   D107      -2.84843  -0.00324   0.00000  -0.00187  -0.00187  -2.85030
   D108       0.25117  -0.00141   0.00000  -0.00089  -0.00089   0.25028
   D109      -0.74808  -0.00484   0.00000  -0.00267  -0.00267  -0.75074
   D110       2.35153  -0.00301   0.00000  -0.00169  -0.00169   2.34984
   D111       1.22671   0.00331   0.00000   0.00183   0.00182   1.22853
   D112      -1.95687   0.00514   0.00000   0.00280   0.00280  -1.95407
   D113      -0.67573   0.00017   0.00000   0.00025   0.00026  -0.67547
   D114       1.47193   0.00081   0.00000   0.00072   0.00073   1.47266
   D115      -2.76104   0.00044   0.00000   0.00040   0.00040  -2.76064
   D116       2.56047  -0.00037   0.00000  -0.00030  -0.00030   2.56018
   D117      -1.57505   0.00026   0.00000   0.00017   0.00017  -1.57488
   D118       0.47516  -0.00011   0.00000  -0.00015  -0.00015   0.47501
   D119      -3.05671  -0.00224   0.00000  -0.00123  -0.00123  -3.05794
   D120       0.10575  -0.00315   0.00000  -0.00172  -0.00172   0.10403
   D121       0.04427  -0.00054   0.00000  -0.00030  -0.00030   0.04396
   D122      -3.07646  -0.00145   0.00000  -0.00080  -0.00080  -3.07726
         Item               Value     Threshold  Converged?
 Maximum Force            0.091098     0.000450     NO 
 RMS     Force            0.015544     0.000300     NO 
 Maximum Displacement     0.069712     0.001800     NO 
 RMS     Displacement     0.010749     0.001200     NO 
 Predicted change in Energy=-3.966904D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
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 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.075465    2.872476    0.336699
      3          6           0       -2.706105    2.551390   -0.191726
      4          6           0       -2.160722    1.383389   -0.695013
      5          7           0       -1.656202    3.481747   -0.238006
      6          6           0       -0.537530    2.883554   -0.738685
      7          7           0       -0.806433    1.592330   -1.023109
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.893873    1.613261    1.415409
     10          6           0        4.006431    1.076669    0.323269
     11          6           0        2.629942    1.035019    0.169854
     12          7           0        4.511554    0.469288   -0.838087
     13          6           0        3.479066    0.089868   -1.642785
     14          7           0        2.308558    0.418113   -1.058899
     15          1           0       -3.623709    2.531745    2.466789
     16          1           0       -5.085626    3.492159    2.169992
     17          1           0       -3.498726    4.238641    1.980335
     18          1           0       -4.702169    1.980385    0.222592
     19          1           0       -4.541017    3.656218   -0.277929
     20          1           0       -2.648012    0.434627   -0.844009
     21          1           0       -1.719410    4.448929    0.062107
     22          1           0        0.409167    3.383421   -0.870312
     23          1           0        3.528627    3.143206    2.202209
     24          1           0        3.434220    1.579538    3.056750
     25          1           0        4.810519    2.657689    3.319582
     26          1           0        5.504479    0.793645    1.821025
     27          1           0        5.596735    2.339740    0.982072
     28          1           0        1.873309    1.387324    0.850916
     29          1           0        5.496110    0.337893   -1.046342
     30          1           0        3.600562   -0.399862   -2.595765
     31          8           0        0.523307    0.079317   -3.803623
     32          1           0        0.212669   -0.723343   -4.266488
     33          1           0        0.685423    0.813243   -4.427053
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -1.981676   -2.530263    3.453474
     36          1           0       -4.254189   -2.775743    2.034174
     37          1           0       -3.127811   -4.716823    3.113690
     38          6           0       -2.084019   -4.064198    1.246453
     39          1           0       -3.031015   -4.989215    0.439021
     40          1           0       -0.903809   -4.859343    1.807344
     41          6           0       -1.649368   -2.390849    0.360633
     42          1           0       -0.620618   -1.706006    0.985836
     43          1           0       -2.622789   -1.601290    0.171866
     44          6           0       -1.049484   -2.605434   -1.028070
     45          8           0       -0.405003   -1.667616   -1.652956
     46          7           0       -1.151294   -3.812638   -1.600086
     47          1           0       -0.696294   -3.995042   -2.489928
     48          1           0       -1.695319   -4.551385   -1.164180
     49         30           0        0.416805    0.139598   -1.743073
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.553183   0.000000
     3  C    2.547226   1.502490   0.000000
     4  C    3.698896   2.635915   1.383823   0.000000
     5  N    3.175718   2.560142   1.403568   2.206016   0.000000
     6  C    4.380427   3.697777   2.261021   2.210691   1.363797
     7  N    4.654929   3.764893   2.284676   1.409043   2.215488
     8  C    8.270355   8.504960   7.358367   7.125918   6.522724
     9  C    9.124161   9.121308   7.824489   7.367092   7.009172
    10  C    8.505385   8.279018   6.891890   6.258175   6.177769
    11  C    7.259240   6.954607   5.559093   4.880555   4.952157
    12  N    9.416469   8.994016   7.539730   6.736121   6.890299
    13  C    8.903210   8.290489   6.813296   5.863334   6.312624
    14  N    7.567486   6.980497   5.518125   4.586790   5.077307
    15  H    1.096789   2.203966   2.812488   3.668248   3.476996
    16  H    1.094940   2.182979   3.482080   4.605456   4.190408
    17  H    1.098751   2.213724   2.862326   4.135239   2.981413
    18  H    2.178902   1.096178   2.117069   2.767193   3.426975
    19  H    2.187232   1.099435   2.143590   3.317456   2.890362
    20  H    4.170354   3.061830   2.215747   1.076940   3.261268
    21  H    3.147585   2.848086   2.153753   3.188342   1.014644
    22  H    5.222683   4.672243   3.295098   3.261164   2.162227
    23  H    7.601728   7.834260   6.704703   6.622654   5.740358
    24  H    7.790515   8.091089   7.014320   6.739257   6.355014
    25  H    9.020626   9.375736   8.297001   8.144877   7.426573
    26  H    9.891403   9.914640   8.634496   8.089101   7.920912
    27  H    9.743955   9.708334   8.388071   7.994083   7.442974
    28  H    6.314332   6.152886   4.838718   4.320107   4.246152
    29  H   10.413382   9.997597   8.538517   7.735863   7.854476
    30  H    9.593149   8.844712   7.366365   6.323388   6.946905
    31  O    7.947268   6.789161   5.439306   4.309069   5.388916
    32  H    8.465277   7.246194   5.987220   4.777733   6.115891
    33  H    8.239044   7.042715   5.697510   4.727974   5.491106
    34  C    6.993337   6.883167   6.671898   5.921704   7.645287
    35  H    6.407343   6.579348   6.295671   5.706020   7.062381
    36  H    6.090034   5.900487   5.977419   5.397170   7.146224
    37  H    8.180511   8.136780   7.995657   7.256311   8.978644
    38  C    7.654810   7.273992   6.798629   5.783716   7.702463
    39  H    8.475311   7.931427   7.573912   6.530967   8.608466
    40  H    8.756515   8.485471   7.884384   6.842026   8.621098
    41  C    6.359811   5.795611   5.084046   3.952308   5.903033
    42  H    6.139218   5.772334   4.884806   3.839471   5.429826
    43  H    5.376957   4.706593   4.169400   3.142179   5.190333
    44  C    7.224699   6.405205   5.480574   4.154092   6.168150
    45  O    7.088206   6.167937   5.022975   3.648128   5.484845
    46  N    8.421494   7.549348   6.700878   5.369991   7.437624
    47  H    9.126897   8.159131   7.223355   5.856090   7.867335
    48  H    8.736032   7.939234   7.239942   5.971453   8.086441
    49  Zn   6.545778   5.654605   4.239810   3.047802   4.211003
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349245   0.000000
     8  C    5.733745   6.126524   0.000000
     9  C    5.979457   6.200024   1.543468   0.000000
    10  C    5.004014   5.024172   2.548065   1.506073   0.000000
    11  C    3.778280   3.680004   3.080801   2.647859   1.385638
    12  N    5.597482   5.438423   3.877035   2.555990   1.404567
    13  C    4.975452   4.583328   4.787171   3.697966   2.262135
    14  N    3.779041   3.329150   4.456865   3.772855   2.286232
    15  H    4.463557   4.582459   7.740188   8.631235   8.057974
    16  H    5.432862   5.667163   9.284587  10.182831   9.586995
    17  H    4.242407   4.824114   7.878581   8.811780   8.310915
    18  H    4.368523   4.108420   9.124778   9.676860   8.755944
    19  H    4.103318   4.331517   9.209839   9.800929   8.948428
    20  H    3.234574   2.182605   7.793404   7.960790   6.786484
    21  H    2.118610   3.189259   6.703325   7.321745   6.650233
    22  H    1.078623   2.170031   5.167353   5.335783   4.436896
    23  H    5.024929   5.621444   1.097169   2.196288   2.833599
    24  H    5.646289   5.884603   1.097040   2.196753   2.837643
    25  H    6.717304   7.179423   1.094384   2.173396   3.481964
    26  H    6.886632   6.968114   2.172444   1.099606   2.137177
    27  H    6.394211   6.751291   2.169517   1.099803   2.135049
    28  H    3.252335   3.276434   2.958473   3.081153   2.219262
    29  H    6.555902   6.426213   4.329251   2.837159   2.154244
    30  H    5.599408   5.085635   5.839017   4.670636   3.296306
    31  O    4.287536   3.433464   7.634609   6.978046   5.491639
    32  H    5.100774   4.113443   8.420784   7.723817   6.220815
    33  H    4.402937   3.797295   7.923082   7.244684   5.802072
    34  C    7.574193   6.569025   9.107967   9.394219   8.575955
    35  H    6.997797   6.198126   7.818636   8.282250   7.659345
    36  H    7.316416   6.349336   9.793037  10.165297   9.273948
    37  H    8.905957   7.893498  10.088142  10.358645   9.604603
    38  C    7.389429   6.227315   8.970006   8.997392   8.023363
    39  H    8.341760   7.099531  10.415211  10.360979   9.291609
    40  H    8.158975   7.045923   8.763486   8.698352   7.845328
    41  C    5.501274   4.300116   7.741176   7.743349   6.634240
    42  H    4.903564   3.866447   6.389753   6.450711   5.439839
    43  H    5.029039   3.863460   8.135945   8.269216   7.151289
    44  C    5.520400   4.204797   7.966966   7.687098   6.398927
    45  O    4.643985   3.344414   7.335990   6.946733   5.558535
    46  N    6.779211   5.446606   9.068572   8.664736   7.362523
    47  H    7.099799   5.777753   9.387002   8.829196   7.466723
    48  H    7.536566   6.209288   9.714937   9.384806   8.148462
    49  Zn   3.073897   2.031032   6.067002   5.673784   4.246561
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208271   0.000000
    13  C    2.213590   1.362912   0.000000
    14  N    1.411982   2.214626   1.348613   0.000000
    15  H    6.828195   9.019891   8.561587   7.217320   0.000000
    16  H    8.340748  10.502007   9.973305   8.634203   1.774172
    17  H    7.148539   9.290646   8.889820   7.586694   1.779255
    18  H    7.392993   9.396869   8.601529   7.296109   2.550196
    19  H    7.648127   9.613498   8.882760   7.616556   3.104734
    20  H    5.407882   7.159652   6.188537   4.961253   4.038723
    21  H    5.530213   7.448006   6.995157   5.807638   3.617242
    22  H    3.395406   5.032175   4.568204   3.526514   5.303365
    23  H    3.063095   4.166458   4.910122   4.421484   7.183299
    24  H    3.045904   4.190830   4.930188   4.422057   7.146266
    25  H    4.160380   4.707939   5.743828   5.517845   8.478167
    26  H    3.323792   2.856919   4.073768   4.318437   9.314602
    27  H    3.341236   2.826514   4.054173   4.320916   9.341190
    28  H    1.077246   3.264331   3.237344   2.185454   5.842769
    29  H    3.190617   1.014882   2.117954   3.188586  10.016295
    30  H    3.263378   2.162120   1.078317   2.168021   9.295906
    31  O    4.597803   4.985238   3.661399   3.291719   7.907605
    32  H    5.349408   5.626430   4.267843   3.998037   8.405380
    33  H    4.996188   5.257210   4.009970   3.759675   8.309449
    34  C    7.536331   9.050038   8.415417   7.437177   6.129287
    35  H    6.690322   8.341273   7.915595   6.889161   5.412370
    36  H    8.086337   9.778464   9.029673   7.927009   5.362284
    37  H    8.654569  10.043514   9.454055   8.563420   7.294254
    38  C    7.027268   8.270392   7.520099   6.685843   6.882320
    39  H    8.271051   9.397692   8.515408   7.745580   7.812041
    40  H    7.064861   8.044798   7.457056   6.810741   7.903221
    41  C    5.485022   6.897411   6.038914   5.056730   5.706650
    42  H    4.329570   5.864963   5.190590   4.156067   5.400955
    43  H    5.877185   7.497076   6.586775   5.469091   4.832235
    44  C    5.312823   6.357291   5.305685   4.518764   6.725421
    45  O    4.453959   5.422444   4.263197   3.473698   6.705744
    46  N    6.397672   7.140265   6.055710   5.492059   7.931174
    47  H    6.590888   7.055531   5.902354   5.527470   8.702745
    48  H    7.189953   7.989916   6.967392   6.382634   8.189832
    49  Zn   3.059255   4.206502   3.064306   2.030860   6.306431
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763932   0.000000
    18  H    2.494968   3.104457   0.000000
    19  H    2.513132   2.554476   1.756390   0.000000
    20  H    4.937071   4.813643   2.783266   3.779228   0.000000
    21  H    4.085340   2.624840   3.875089   2.950505   4.218764
    22  H    6.280766   4.912150   5.411904   4.992961   4.247637
    23  H    8.621378   7.115679   8.545001   8.457743   7.400453
    24  H    8.776801   7.503015   8.625193   8.890281   7.315756
    25  H    9.997579   8.563676  10.027030  10.069279   8.826505
    26  H   10.934079   9.641114  10.398991  10.654197   8.584545
    27  H   10.809813   9.345039  10.333120  10.300229   8.656782
    28  H    7.388983   6.185819   6.632001   6.896793   4.921661
    29  H   11.500754  10.260784  10.407347  10.599324   8.147209
    30  H   10.644723   9.636197   9.085376   9.386664   6.542911
    31  O    8.876469   8.181131   6.865135   7.132469   4.352336
    32  H    9.341877   8.798780   7.184540   7.595175   4.608443
    33  H    9.165294   8.384216   7.211628   7.253511   4.908497
    34  C    7.389224   7.832378   6.253925   7.901181   5.207116
    35  H    6.895752   7.091518   6.179452   7.664603   5.263358
    36  H    6.324265   7.055154   5.109136   6.840921   4.601111
    37  H    8.491819   9.034511   7.462549   9.143743   6.513910
    38  C    8.182976   8.454413   6.666332   8.244113   4.992749
    39  H    8.896707   9.367376   7.170420   8.805546   5.586673
    40  H    9.347015   9.462390   7.982534   9.491702   6.172360
    41  C    7.049215   7.070622   5.333511   6.733232   3.229824
    42  H    6.954095   6.679174   5.552574   6.761662   3.470010
    43  H    6.000108   6.175971   4.141834   5.614562   2.275433
    44  C    7.981145   7.867060   5.994664   7.208452   3.439642
    45  O    7.946474   7.593141   5.940642   6.880445   3.178822
    46  N    9.113315   9.118824   7.034912   8.307956   4.566298
    47  H    9.850852   9.779081   7.688338   8.844016   5.112751
    48  H    9.343954   9.508144   7.323135   8.732020   5.086299
    49  Zn   7.538468   6.782131   5.784137   6.252461   3.207563
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556473   0.000000
    23  H    5.816085   4.385102   0.000000
    24  H    6.615224   5.275107   1.784435   0.000000
    25  H    7.513965   6.119951   1.768473   1.767962   0.000000
    26  H    8.284894   6.317629   3.093497   2.535866   2.490364
    27  H    7.669484   5.606376   2.532066   3.091709   2.486600
    28  H    4.785737   3.015086   2.765716   2.709075   4.041700
    29  H    8.378127   5.931544   4.721636   4.756935   4.991270
    30  H    7.673145   5.241700   5.964818   5.991379   6.767862
    31  O    6.250373   4.419779   7.381692   7.601894   8.704496
    32  H    7.015843   5.332741   8.233457   8.325351   9.493159
    33  H    6.257315   4.396878   7.580214   8.009394   8.968208
    34  C    8.443278   8.381460   9.271228   8.153951   9.916956
    35  H    7.763973   7.706031   8.007331   6.810271   8.547905
    36  H    7.906329   8.253377   9.779285   8.895267  10.646285
    37  H    9.762518   9.695175  10.340165   9.094375  10.837107
    38  C    8.602845   8.134107   9.184875   8.098142   9.849684
    39  H    9.536296   9.146051  10.595943   9.581247  11.325301
    40  H    9.505523   8.765666   9.156592   7.863759   9.562749
    41  C    6.846648   6.252598   7.799282   6.991130   8.716264
    42  H    6.320114   5.514346   6.496972   5.614730   7.347479
    43  H    6.118275   5.926739   8.029473   7.424795   9.126943
    44  C    7.169471   6.165949   8.027494   7.369081   8.996787
    45  O    6.487004   5.175749   7.312984   6.889482   8.404526
    46  N    8.446250   7.399383   9.205589   8.472817  10.080252
    47  H    8.880332   7.634587   9.529989   8.882721  10.408373
    48  H    9.083502   8.214399   9.890849   9.039725  10.695830
    49  Zn   5.137356   3.359190   5.854088   5.849489   7.160725
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761466   0.000000
    28  H    3.805123   3.845542   0.000000
    29  H    2.903373   2.851662   4.222035   0.000000
    30  H    4.955542   4.928595   4.249359   2.556971   0.000000
    31  O    7.547119   7.331579   5.019774   5.691945   3.340363
    32  H    8.207456   8.118991   5.779314   6.277764   3.791276
    33  H    7.890638   7.463900   5.440368   5.898973   3.650106
    34  C    9.466064  10.432108   7.048601   9.890228   8.823366
    35  H    8.351992   9.341149   6.081259   9.186509   8.502545
    36  H   10.393150  11.149699   7.501831  10.688903   9.422221
    37  H   10.322435  11.421758   8.209260  10.827189   9.823697
    38  C    9.028515  10.003714   6.748036   9.060556   7.778461
    39  H   10.402215  11.333426   8.054956  10.163477   8.616838
    40  H    8.545327   9.734728   6.902752   8.724320   7.717752
    41  C    7.965632   8.675867   5.188856   7.777112   6.345556
    42  H    6.668029   7.417786   3.975747   6.761777   5.687902
    43  H    8.631797   9.151432   5.441307   8.435697   6.916162
    44  C    7.913629   8.524531   5.292960   7.176929   5.380069
    45  O    7.283428   7.682651   4.559906   6.262043   4.305884
    46  N    8.787558   9.489741   6.495787   7.856305   5.934522
    47  H    8.942340   9.580525   6.836225   7.694423   5.603525
    48  H    9.450814  10.260021   7.215537   8.696872   6.879747
    49  Zn   6.246199   6.252896   3.225989   5.130701   3.339821
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977243   0.000000
    33  H    0.976521   1.615665   0.000000
    34  C    8.028938   7.956759   8.927906   0.000000
    35  H    8.108656   8.226658   8.966334   1.661330   0.000000
    36  H    8.065713   7.991464   8.889772   1.646728   2.690536
    37  H    9.175121   9.031816  10.098771   1.341119   2.492011
    38  C    7.033501   6.843142   7.977964   1.568092   2.689678
    39  H    7.504883   7.131687   8.435586   2.515641   4.029204
    40  H    7.609861   7.432661   8.577389   2.466438   3.048959
    41  C    5.306908   5.259087   6.216059   2.724973   3.113765
    42  H    5.237830   5.408040   6.111606   3.284688   2.936173
    43  H    5.341056   5.339437   6.158270   3.046421   3.470297
    44  C    4.169563   3.952549   5.123508   4.083102   4.578085
    45  O    2.922141   2.846703   3.878054   5.186115   5.413472
    46  N    4.775687   4.302771   5.723989   4.454549   5.279440
    47  H    4.451250   3.832283   5.364811   5.462111   6.254743
    48  H    5.773419   5.283808   6.715169   3.976003   5.048728
    49  Zn   2.064181   2.674689   2.780234   6.516794   6.315455
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.490356   0.000000
    38  C    2.643910   2.236514   0.000000
    39  H    2.990005   2.690245   1.550614   0.000000
    40  H    3.951947   2.583222   1.529624   2.532623   0.000000
    41  C    3.119932   3.895545   1.942600   2.943909   2.956737
    42  H    3.930164   4.458564   2.787568   4.109560   3.270872
    43  H    2.740255   4.314617   2.740607   3.422873   4.030457
    44  C    4.435818   5.092306   2.893391   3.429466   3.625038
    45  O    5.444181   6.279511   4.119378   4.722852   4.733878
    46  N    4.889883   5.190746   3.006001   3.012580   3.573153
    47  H    5.883265   6.150916   3.986365   3.875312   4.388237
    48  H    4.464324   4.514374   2.489897   2.132143   3.090514
    49  Zn   6.677200   7.728989   5.732651   6.553909   6.272073
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.384997   0.000000
    43  H    1.267511   2.163839   0.000000
    44  C    1.527875   2.246934   2.218882   0.000000
    45  O    2.475086   2.647864   2.872795   1.298207   0.000000
    46  N    2.472646   3.377352   3.192988   1.339743   2.271754
    47  H    3.406976   4.162493   4.065290   2.047629   2.490439
    48  H    2.644821   3.724745   3.368720   2.054837   3.196864
    49  Zn   3.885591   3.453903   3.992094   3.193185   1.987338
                   46         47         48         49
    46  N    0.000000
    47  H    1.015931   0.000000
    48  H    1.015738   1.750764   0.000000
    49  Zn   4.254357   4.346497   5.177017   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.231233   -4.414765    1.194747
      2          6           0        3.271757   -3.719421   -0.193500
      3          6           0        2.019163   -2.947772   -0.498527
      4          6           0        1.797202   -1.602039   -0.732415
      5          7           0        0.747332   -3.536074   -0.578194
      6          6           0       -0.184878   -2.575297   -0.838643
      7          7           0        0.421205   -1.373450   -0.931871
      8          6           0       -4.249972   -1.405721    3.032137
      9          6           0       -4.880236   -0.338837    2.111910
     10          6           0       -3.949131    0.141193    1.029841
     11          6           0       -2.630497   -0.158223    0.727276
     12          7           0       -4.334409    1.074091    0.053077
     13          6           0       -3.290737    1.311406   -0.790701
     14          7           0       -2.226816    0.575500   -0.409556
     15          1           0        3.073771   -3.688429    2.001336
     16          1           0        4.179922   -4.928909    1.380594
     17          1           0        2.437480   -5.172231    1.253530
     18          1           0        4.117564   -3.022997   -0.228281
     19          1           0        3.454603   -4.465080   -0.980467
     20          1           0        2.523520   -0.808070   -0.775719
     21          1           0        0.552089   -4.523950   -0.453754
     22          1           0       -1.241067   -2.768367   -0.941680
     23          1           0       -3.958697   -2.300413    2.467810
     24          1           0       -3.368668   -1.014744    3.555528
     25          1           0       -4.974824   -1.714930    3.791515
     26          1           0       -5.205097    0.519887    2.717048
     27          1           0       -5.787067   -0.752780    1.647287
     28          1           0       -1.963048   -0.824855    1.247441
     29          1           0       -5.252235    1.501842   -0.014822
     30          1           0       -3.329088    1.990323   -1.627582
     31          8           0       -0.599643    0.947834   -3.246647
     32          1           0       -0.104070    1.711805   -3.601273
     33          1           0       -1.003591    0.418874   -3.961224
     34          6           0        4.092410    2.247855    3.137586
     35          1           0        3.006168    1.338692    4.005640
     36          1           0        5.158292    1.236463    2.394151
     37          1           0        4.702406    3.161631    3.906690
     38          6           0        3.398074    3.185674    2.090063
     39          1           0        4.514946    3.961416    1.344928
     40          1           0        2.531406    4.143735    2.909060
     41          6           0        2.449380    1.893570    0.992730
     42          1           0        1.310863    1.401628    1.609164
     43          1           0        3.143808    0.924226    0.562932
     44          6           0        1.847110    2.524969   -0.261466
     45          8           0        0.923680    1.932915   -0.955794
     46          7           0        2.250938    3.747787   -0.630994
     47          1           0        1.810247    4.213655   -1.418950
     48          1           0        3.009488    4.215322   -0.143413
     49         30           0       -0.382148    0.464325   -1.251714
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1979650      0.1517255      0.1210681
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1897.3176520988 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12298 LenP2D=   47055.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000917    0.000250   -0.000758 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.69613880     A.U. after   10 cycles
            NFock= 10  Conv=0.62D-08     -V/T= 1.9612
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12298 LenP2D=   47055.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000265876   -0.000249068    0.000844603
      3        6          -0.000462114    0.000599093   -0.001238434
      4        6           0.000244563    0.000149754    0.000738577
      5        7           0.000306528   -0.000244315    0.000312954
      6        6           0.000655482   -0.000109471    0.000967796
      7        7          -0.001531248   -0.000235389   -0.001667563
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000164134    0.000442685   -0.000194744
     10        6          -0.000068612   -0.000247300    0.000349931
     11        6           0.000317595   -0.000120526   -0.000063720
     12        7          -0.000057351    0.000392434   -0.000260794
     13        6          -0.000136638   -0.000835373   -0.000215471
     14        7          -0.000183612    0.000422639    0.000145880
     15        1          -0.000217278    0.000275831   -0.000320039
     16        1          -0.000013198   -0.000195298   -0.000062057
     17        1          -0.000100384   -0.000468839   -0.000118917
     18        1           0.000188857    0.000398125   -0.000065493
     19        1           0.000367451    0.000114497    0.000616457
     20        1          -0.000153231    0.000268964   -0.000257296
     21        1          -0.000095876   -0.000054963   -0.000166652
     22        1          -0.000124848   -0.000041495   -0.000271942
     23        1           0.000011945    0.000018149    0.000065459
     24        1          -0.000006099    0.000087255    0.000057018
     25        1          -0.000022869   -0.000031983   -0.000015322
     26        1          -0.000058295   -0.000004324    0.000047465
     27        1           0.000160005   -0.000182712   -0.000046087
     28        1          -0.000016529    0.000058487    0.000019002
     29        1           0.000003769   -0.000015499   -0.000008861
     30        1           0.000071326   -0.000034741    0.000038264
     31        8          -0.001138557   -0.000026603   -0.000128837
     32        1           0.000094191    0.000049001   -0.000167536
     33        1           0.000355545   -0.000048546    0.000028003
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.050080870   -0.056443611   -0.051138747
     36        1           0.074800466   -0.042849575    0.029458674
     37        1           0.005513806    0.079888816   -0.023643339
     38        6           0.007503444    0.004539445   -0.002849434
     39        1           0.057162608    0.053199195    0.041702941
     40        1          -0.065394107    0.048406606   -0.043187921
     41        6           0.016514046    0.016276468    0.019985886
     42        1          -0.069506222   -0.043936071   -0.028550204
     43        1           0.048488854   -0.047468672    0.023027287
     44        6           0.004992288   -0.003544300    0.002660660
     45        8          -0.001698608    0.001053414    0.000956968
     46        7          -0.001688426    0.000684812   -0.002313592
     47        1          -0.001887835   -0.000278198   -0.000355703
     48        1           0.002879114    0.000517642    0.001173931
     49       30           0.001012596   -0.000514030    0.001703918
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.079888816 RMS     0.019117640

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.091455651 RMS     0.015356063
 Search for a local minimum.
 Step number  94 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   94   64
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Skip linear search -- no minimum in search direction.
 Steepest descent instead of Quadratic search.
 Steepest descent step scaled to max of 0.05000.
 Iteration  1 RMS(Cart)=  0.01074693 RMS(Int)=  0.00003163
 Iteration  2 RMS(Cart)=  0.00010243 RMS(Int)=  0.00000812
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000812
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00008   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075  -0.00008   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00020   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00015   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00024   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00025   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.02650   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.00950   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.03286   0.00000   0.00000   0.00000   4.72044
    R1        2.93509  -0.00077   0.00000  -0.00042  -0.00042   2.93467
    R2        2.07263  -0.00047   0.00000  -0.00026  -0.00026   2.07237
    R3        2.06914  -0.00004   0.00000  -0.00002  -0.00002   2.06912
    R4        2.07634  -0.00047   0.00000  -0.00025  -0.00025   2.07608
    R5        2.83929   0.00020   0.00000   0.00006   0.00006   2.83935
    R6        2.07148  -0.00043   0.00000  -0.00023  -0.00023   2.07124
    R7        2.07763  -0.00042   0.00000  -0.00023  -0.00023   2.07740
    R8        2.61505   0.00030   0.00000   0.00012   0.00012   2.61517
    R9        2.65236  -0.00013   0.00000  -0.00007  -0.00007   2.65229
   R10        2.66271   0.00021   0.00000   0.00008   0.00008   2.66279
   R11        2.03512  -0.00013   0.00000  -0.00007  -0.00007   2.03505
   R12        2.57720  -0.00020   0.00000  -0.00012  -0.00012   2.57709
   R13        1.91740  -0.00010   0.00000  -0.00005  -0.00005   1.91735
   R14        2.54970   0.00006   0.00000   0.00003   0.00003   2.54973
   R15        2.03830  -0.00010   0.00000  -0.00005  -0.00005   2.03825
   R16        3.83809   0.00056   0.00000   0.00025   0.00025   3.83835
   R17        2.91673  -0.00009   0.00000  -0.00004  -0.00004   2.91669
   R18        2.07335  -0.00001   0.00000  -0.00001  -0.00001   2.07334
   R19        2.07310  -0.00003   0.00000  -0.00001  -0.00001   2.07309
   R20        2.06809  -0.00004   0.00000  -0.00002  -0.00002   2.06806
   R21        2.84607  -0.00037   0.00000  -0.00012  -0.00012   2.84594
   R22        2.07795  -0.00001   0.00000  -0.00001  -0.00001   2.07795
   R23        2.07833   0.00000   0.00000   0.00000   0.00000   2.07833
   R24        2.61848  -0.00022   0.00000  -0.00004  -0.00004   2.61844
   R25        2.65425   0.00007   0.00000   0.00004   0.00004   2.65428
   R26        2.66826  -0.00022   0.00000  -0.00004  -0.00004   2.66822
   R27        2.03570   0.00004   0.00000   0.00002   0.00002   2.03572
   R28        2.57553  -0.00009   0.00000  -0.00007  -0.00007   2.57546
   R29        1.91785   0.00001   0.00000   0.00000   0.00000   1.91785
   R30        2.54851   0.00014   0.00000   0.00007   0.00007   2.54858
   R31        2.03772  -0.00001   0.00000  -0.00001  -0.00001   2.03772
   R32        3.83777  -0.00041   0.00000  -0.00015  -0.00015   3.83762
   R33        1.84672   0.00001   0.00000   0.00001   0.00001   1.84673
   R34        1.84536   0.00000   0.00000   0.00000   0.00000   1.84536
   R35        3.90074   0.00023   0.00000   0.00013   0.00013   3.90086
   R36        3.13946  -0.09114   0.00000  -0.04983  -0.04983   3.08963
   R37        3.11187  -0.09101   0.00000  -0.04976  -0.04976   3.06211
   R38        2.53435  -0.08127   0.00000  -0.04443  -0.04443   2.48991
   R39        2.96326  -0.02128   0.00000  -0.01160  -0.01160   2.95167
   R40        2.93024  -0.08836   0.00000  -0.04831  -0.04831   2.88193
   R41        2.89057  -0.09146   0.00000  -0.05000  -0.05000   2.84057
   R42        3.67098  -0.07486   0.00000  -0.04086  -0.04085   3.63013
   R43        2.61727  -0.08624   0.00000  -0.04715  -0.04715   2.57012
   R44        2.39525  -0.07024   0.00000  -0.03840  -0.03840   2.35685
   R45        2.88727  -0.00124   0.00000  -0.00064  -0.00064   2.88662
   R46        2.45325  -0.00155   0.00000  -0.00075  -0.00075   2.45251
   R47        2.53175  -0.00014   0.00000  -0.00008  -0.00008   2.53167
   R48        3.75552  -0.00096   0.00000  -0.00042  -0.00042   3.75511
   R49        1.91983  -0.00048   0.00000  -0.00026  -0.00026   1.91957
   R50        1.91947  -0.00141   0.00000  -0.00077  -0.00077   1.91869
    A1        1.94398  -0.00009   0.00000  -0.00005  -0.00005   1.94393
    A2        1.91699  -0.00011   0.00000  -0.00006  -0.00006   1.91693
    A3        1.95552  -0.00004   0.00000  -0.00002  -0.00002   1.95549
    A4        1.88655   0.00003   0.00000   0.00002   0.00002   1.88657
    A5        1.88965   0.00005   0.00000   0.00003   0.00003   1.88968
    A6        1.86830   0.00018   0.00000   0.00010   0.00010   1.86839
    A7        1.97103   0.00038   0.00000   0.00010   0.00010   1.97112
    A8        1.91019  -0.00019   0.00000  -0.00009  -0.00009   1.91010
    A9        1.91823  -0.00028   0.00000  -0.00011  -0.00011   1.91813
   A10        1.88655  -0.00006   0.00000   0.00000   0.00000   1.88656
   A11        1.91947  -0.00004   0.00000   0.00001   0.00001   1.91948
   A12        1.85444   0.00018   0.00000   0.00008   0.00008   1.85452
   A13        2.30161   0.00011   0.00000   0.00003   0.00003   2.30164
   A14        2.15518  -0.00002   0.00000   0.00000   0.00000   2.15518
   A15        1.82624  -0.00009   0.00000  -0.00003  -0.00003   1.82621
   A16        1.91593   0.00000   0.00000  -0.00001  -0.00001   1.91592
   A17        2.23391  -0.00015   0.00000  -0.00007  -0.00007   2.23384
   A18        2.13331   0.00014   0.00000   0.00008   0.00008   2.13339
   A19        1.91234   0.00011   0.00000   0.00005   0.00005   1.91239
   A20        2.18400  -0.00011   0.00000  -0.00005  -0.00005   2.18395
   A21        2.18682   0.00000   0.00000   0.00001   0.00001   2.18682
   A22        1.91099   0.00016   0.00000   0.00007   0.00007   1.91106
   A23        2.16695   0.00000   0.00000   0.00001   0.00001   2.16696
   A24        2.20520  -0.00016   0.00000  -0.00008  -0.00008   2.20512
   A25        1.85915  -0.00018   0.00000  -0.00008  -0.00008   1.85908
   A26        2.15958   0.00203   0.00000   0.00106   0.00106   2.16063
   A27        2.26426  -0.00185   0.00000  -0.00098  -0.00098   2.26327
   A28        1.94487   0.00007   0.00000   0.00004   0.00004   1.94491
   A29        1.94565   0.00014   0.00000   0.00007   0.00007   1.94573
   A30        1.91616  -0.00005   0.00000  -0.00003  -0.00003   1.91613
   A31        1.89942  -0.00008   0.00000  -0.00004  -0.00004   1.89938
   A32        1.87794  -0.00003   0.00000  -0.00002  -0.00001   1.87792
   A33        1.87731  -0.00006   0.00000  -0.00003  -0.00003   1.87728
   A34        1.97819  -0.00032   0.00000  -0.00002  -0.00001   1.97818
   A35        1.90957   0.00006   0.00000   0.00003   0.00003   1.90960
   A36        1.90541   0.00021   0.00000   0.00003   0.00003   1.90544
   A37        1.90618   0.00008   0.00000  -0.00001  -0.00001   1.90617
   A38        1.90307   0.00009   0.00000   0.00000   0.00000   1.90307
   A39        1.85753  -0.00009   0.00000  -0.00003  -0.00003   1.85750
   A40        2.31359  -0.00020   0.00000   0.00004   0.00004   2.31363
   A41        2.14332   0.00009   0.00000  -0.00007  -0.00007   2.14324
   A42        1.82628   0.00011   0.00000   0.00003   0.00003   1.82631
   A43        1.91303  -0.00009   0.00000  -0.00006  -0.00006   1.91297
   A44        2.23688   0.00003   0.00000   0.00002   0.00002   2.23690
   A45        2.13318   0.00006   0.00000   0.00004   0.00004   2.13322
   A46        1.91360  -0.00002   0.00000   0.00002   0.00002   1.91362
   A47        2.18284   0.00002   0.00000   0.00000   0.00000   2.18283
   A48        2.18673   0.00000   0.00000  -0.00002  -0.00002   2.18672
   A49        1.91148  -0.00017   0.00000  -0.00007  -0.00007   1.91141
   A50        2.16866   0.00001   0.00000  -0.00001  -0.00001   2.16865
   A51        2.20305   0.00016   0.00000   0.00008   0.00008   2.20312
   A52        1.86039   0.00018   0.00000   0.00007   0.00007   1.86046
   A53        2.17136   0.00075   0.00000   0.00053   0.00053   2.17190
   A54        2.25138  -0.00092   0.00000  -0.00061  -0.00061   2.25077
   A55        1.94732  -0.00010   0.00000  -0.00005  -0.00005   1.94727
   A56        2.07190   0.00026   0.00000   0.00014   0.00014   2.07204
   A57        2.24454  -0.00012   0.00000  -0.00007  -0.00007   2.24447
   A58        1.89969  -0.00445   0.00000  -0.00243  -0.00243   1.89725
   A59        1.95047  -0.01404   0.00000  -0.00768  -0.00770   1.94277
   A60        1.96798  -0.00307   0.00000  -0.00168  -0.00169   1.96629
   A61        1.96381  -0.01524   0.00000  -0.00833  -0.00839   1.95542
   A62        1.93087   0.00432   0.00000   0.00236   0.00234   1.93321
   A63        1.74874   0.03448   0.00000   0.01885   0.01881   1.76755
   A64        1.87683  -0.00633   0.00000  -0.00356  -0.00354   1.87329
   A65        1.84190  -0.00051   0.00000  -0.00028  -0.00025   1.84165
   A66        1.76787   0.02694   0.00000   0.01487   0.01489   1.78276
   A67        1.93056   0.00444   0.00000   0.00245   0.00242   1.93298
   A68        1.99662  -0.00855   0.00000  -0.00471  -0.00473   1.99189
   A69        2.02902  -0.01294   0.00000  -0.00711  -0.00714   2.02187
   A70        1.96740  -0.00795   0.00000  -0.00427  -0.00430   1.96311
   A71        2.01824  -0.01373   0.00000  -0.00753  -0.00755   2.01069
   A72        1.96203   0.00918   0.00000   0.00489   0.00490   1.96693
   A73        1.90673   0.00344   0.00000   0.00186   0.00182   1.90855
   A74        1.76003   0.00578   0.00000   0.00325   0.00326   1.76328
   A75        1.82725   0.00707   0.00000   0.00388   0.00389   1.83114
   A76        2.13053  -0.00178   0.00000  -0.00058  -0.00057   2.12996
   A77        2.07691   0.00094   0.00000   0.00031   0.00030   2.07722
   A78        2.07503   0.00089   0.00000   0.00030   0.00030   2.07533
   A79        2.09638   0.00152   0.00000   0.00083   0.00083   2.09721
   A80        2.10926  -0.00127   0.00000  -0.00069  -0.00069   2.10857
   A81        2.07737  -0.00023   0.00000  -0.00013  -0.00013   2.07724
   A82        1.92144   0.00023   0.00000  -0.00008  -0.00008   1.92136
   A83        1.98867  -0.00084   0.00000  -0.00026  -0.00026   1.98841
   A84        1.96634   0.00112   0.00000   0.00048   0.00048   1.96682
   A85        1.86736   0.00039   0.00000   0.00015   0.00015   1.86751
   A86        2.08821  -0.00082   0.00000  -0.00006  -0.00005   2.08815
   A87        1.61085  -0.00031   0.00000  -0.00032  -0.00032   1.61053
   A88        2.86272  -0.00064   0.00000   0.00037   0.00038   2.86309
   A89        3.65771  -0.00149   0.00000  -0.00099  -0.00099   3.65672
    D1       -1.01489  -0.00004   0.00000  -0.00001  -0.00001  -1.01491
    D2        1.08754   0.00001   0.00000  -0.00001  -0.00001   1.08753
    D3        3.11783  -0.00005   0.00000  -0.00002  -0.00002   3.11781
    D4       -3.10439   0.00006   0.00000   0.00004   0.00004  -3.10435
    D5       -1.00196   0.00010   0.00000   0.00004   0.00004  -1.00191
    D6        1.02833   0.00005   0.00000   0.00003   0.00003   1.02836
    D7        1.10478  -0.00007   0.00000  -0.00003  -0.00003   1.10475
    D8       -3.07597  -0.00002   0.00000  -0.00003  -0.00003  -3.07600
    D9       -1.04568  -0.00008   0.00000  -0.00004  -0.00004  -1.04572
   D10        2.05986  -0.00041   0.00000  -0.00027  -0.00027   2.05959
   D11       -1.06001  -0.00017   0.00000  -0.00011  -0.00011  -1.06013
   D12       -0.05602  -0.00038   0.00000  -0.00022  -0.00022  -0.05624
   D13        3.10729  -0.00014   0.00000  -0.00006  -0.00006   3.10723
   D14       -2.07355  -0.00054   0.00000  -0.00033  -0.00033  -2.07388
   D15        1.08976  -0.00030   0.00000  -0.00017  -0.00017   1.08959
   D16       -3.10947   0.00015   0.00000   0.00015   0.00015  -3.10932
   D17        0.04094   0.00020   0.00000   0.00011   0.00011   0.04105
   D18        0.01340  -0.00006   0.00000   0.00001   0.00001   0.01341
   D19       -3.11937  -0.00001   0.00000  -0.00002  -0.00003  -3.11940
   D20        3.11774  -0.00005   0.00000  -0.00008  -0.00008   3.11766
   D21       -0.01630  -0.00021   0.00000  -0.00013  -0.00013  -0.01644
   D22       -0.00714   0.00013   0.00000   0.00005   0.00004  -0.00709
   D23       -3.14118  -0.00002   0.00000  -0.00001  -0.00001  -3.14120
   D24       -0.01492  -0.00003   0.00000  -0.00006  -0.00006  -0.01498
   D25        3.10715  -0.00029   0.00000  -0.00024  -0.00024   3.10690
   D26        3.11846  -0.00008   0.00000  -0.00003  -0.00003   3.11843
   D27       -0.04267  -0.00033   0.00000  -0.00021  -0.00021  -0.04288
   D28       -0.00198  -0.00016   0.00000  -0.00009  -0.00009  -0.00207
   D29       -3.13498  -0.00012   0.00000  -0.00003  -0.00003  -3.13501
   D30        3.13205   0.00000   0.00000  -0.00003  -0.00003   3.13202
   D31       -0.00095   0.00003   0.00000   0.00002   0.00002  -0.00093
   D32        0.01016   0.00012   0.00000   0.00009   0.00009   0.01025
   D33       -3.11031   0.00033   0.00000   0.00025   0.00026  -3.11006
   D34       -3.14027   0.00008   0.00000   0.00004   0.00004  -3.14023
   D35        0.02245   0.00029   0.00000   0.00020   0.00020   0.02265
   D36       -2.54576  -0.00035   0.00000  -0.00026  -0.00026  -2.54602
   D37        1.63970  -0.00044   0.00000  -0.00022  -0.00022   1.63948
   D38       -0.16614  -0.00023   0.00000   0.00004   0.00004  -0.16610
   D39        0.57148  -0.00063   0.00000  -0.00046  -0.00047   0.57102
   D40       -1.52624  -0.00073   0.00000  -0.00042  -0.00042  -1.52666
   D41        2.95110  -0.00052   0.00000  -0.00016  -0.00016   2.95094
   D42       -1.05903  -0.00008   0.00000  -0.00002  -0.00002  -1.05905
   D43        3.09225   0.00001   0.00000  -0.00002  -0.00002   3.09223
   D44        1.06587  -0.00003   0.00000  -0.00001  -0.00001   1.06585
   D45        1.06689  -0.00003   0.00000   0.00000   0.00000   1.06690
   D46       -1.06502   0.00005   0.00000   0.00001   0.00001  -1.06501
   D47       -3.09140   0.00001   0.00000   0.00001   0.00001  -3.09139
   D48       -3.13780  -0.00005   0.00000  -0.00001  -0.00001  -3.13781
   D49        1.01347   0.00003   0.00000   0.00000  -0.00001   1.01346
   D50       -1.01291   0.00000   0.00000   0.00000   0.00000  -1.01291
   D51       -0.03993   0.00003   0.00000  -0.00004  -0.00004  -0.03997
   D52        3.09997  -0.00006   0.00000  -0.00013  -0.00013   3.09984
   D53        2.09388  -0.00006   0.00000  -0.00002  -0.00002   2.09385
   D54       -1.04941  -0.00015   0.00000  -0.00011  -0.00011  -1.04953
   D55       -2.16613  -0.00008   0.00000  -0.00006  -0.00006  -2.16619
   D56        0.97377  -0.00018   0.00000  -0.00015  -0.00016   0.97361
   D57        3.13822  -0.00016   0.00000  -0.00020  -0.00020   3.13802
   D58       -0.01849   0.00000   0.00000  -0.00001  -0.00001  -0.01850
   D59       -0.00190  -0.00007   0.00000  -0.00012  -0.00012  -0.00202
   D60        3.12457   0.00008   0.00000   0.00007   0.00007   3.12464
   D61       -3.13720   0.00004   0.00000   0.00012   0.00012  -3.13708
   D62       -0.00023   0.00008   0.00000   0.00008   0.00008  -0.00016
   D63        0.00310  -0.00003   0.00000   0.00005   0.00005   0.00315
   D64        3.14007   0.00001   0.00000   0.00001   0.00001   3.14008
   D65        0.00005   0.00015   0.00000   0.00014   0.00014   0.00020
   D66       -3.13115   0.00015   0.00000   0.00022   0.00022  -3.13092
   D67       -3.12749   0.00001   0.00000  -0.00003  -0.00003  -3.12752
   D68        0.02450   0.00001   0.00000   0.00005   0.00005   0.02454
   D69       -0.00322   0.00013   0.00000   0.00004   0.00004  -0.00318
   D70       -3.14148   0.00001   0.00000  -0.00005  -0.00005  -3.14154
   D71       -3.14017   0.00009   0.00000   0.00008   0.00008  -3.14009
   D72        0.00475  -0.00002   0.00000  -0.00001  -0.00001   0.00474
   D73        0.00193  -0.00017   0.00000  -0.00011  -0.00011   0.00182
   D74        3.13249  -0.00016   0.00000  -0.00018  -0.00018   3.13231
   D75        3.14011  -0.00005   0.00000  -0.00002  -0.00002   3.14010
   D76       -0.01251  -0.00004   0.00000  -0.00009  -0.00009  -0.01260
   D77        0.50520   0.00034   0.00000   0.00001   0.00001   0.50521
   D78        2.67474  -0.00030   0.00000  -0.00026  -0.00026   2.67448
   D79       -1.81368  -0.00079   0.00000  -0.00058  -0.00058  -1.81426
   D80       -2.62358   0.00033   0.00000   0.00010   0.00010  -2.62348
   D81       -0.45403  -0.00031   0.00000  -0.00018  -0.00018  -0.45421
   D82        1.34073  -0.00080   0.00000  -0.00049  -0.00049   1.34023
   D83       -2.04915  -0.00032   0.00000  -0.00018  -0.00018  -2.04933
   D84        2.10618  -0.00035   0.00000  -0.00002  -0.00001   2.10617
   D85       -0.02306   0.00056   0.00000   0.00013   0.00013  -0.02293
   D86        0.86281  -0.00010   0.00000  -0.00006  -0.00006   0.86275
   D87       -1.26504  -0.00013   0.00000   0.00010   0.00010  -1.26494
   D88        2.88890   0.00077   0.00000   0.00025   0.00025   2.88915
   D89       -3.13212   0.00256   0.00000   0.00139   0.00140  -3.13072
   D90        1.08982   0.00075   0.00000   0.00043   0.00044   1.09026
   D91       -1.03214   0.00328   0.00000   0.00178   0.00178  -1.03036
   D92       -1.00014  -0.00222   0.00000  -0.00122  -0.00123  -1.00138
   D93       -3.06139  -0.00402   0.00000  -0.00218  -0.00219  -3.06358
   D94        1.09984  -0.00149   0.00000  -0.00083  -0.00086   1.09898
   D95        1.07529   0.00037   0.00000   0.00020   0.00021   1.07550
   D96       -0.98596  -0.00144   0.00000  -0.00077  -0.00075  -0.98670
   D97       -3.10791   0.00109   0.00000   0.00058   0.00059  -3.10733
   D98        1.32352  -0.00580   0.00000  -0.00312  -0.00311   1.32041
   D99       -0.88753   0.00866   0.00000   0.00476   0.00474  -0.88279
   D100      -2.98459   0.00225   0.00000   0.00136   0.00136  -2.98323
   D101      -2.94669  -0.00094   0.00000  -0.00050  -0.00050  -2.94719
   D102       1.12545   0.01352   0.00000   0.00738   0.00735   1.13280
   D103      -0.97161   0.00711   0.00000   0.00398   0.00397  -0.96765
   D104      -0.66204  -0.01645   0.00000  -0.00901  -0.00898  -0.67101
   D105      -2.87309  -0.00199   0.00000  -0.00113  -0.00112  -2.87421
   D106       1.31304  -0.00840   0.00000  -0.00453  -0.00451   1.30853
   D107      -2.85030  -0.00314   0.00000  -0.00181  -0.00181  -2.85211
   D108       0.25028  -0.00139   0.00000  -0.00088  -0.00088   0.24940
   D109      -0.75074  -0.00484   0.00000  -0.00266  -0.00266  -0.75340
   D110       2.34984  -0.00309   0.00000  -0.00173  -0.00173   2.34811
   D111       1.22853   0.00329   0.00000   0.00180   0.00180   1.23033
   D112      -1.95407   0.00504   0.00000   0.00273   0.00273  -1.95134
   D113      -0.67547   0.00007   0.00000   0.00024   0.00024  -0.67523
   D114       1.47266   0.00089   0.00000   0.00077   0.00077   1.47343
   D115      -2.76064   0.00039   0.00000   0.00040   0.00041  -2.76023
   D116       2.56018  -0.00047   0.00000  -0.00033  -0.00033   2.55984
   D117      -1.57488   0.00035   0.00000   0.00020   0.00020  -1.57468
   D118       0.47501  -0.00014   0.00000  -0.00017  -0.00017   0.47484
   D119      -3.05794  -0.00218   0.00000  -0.00118  -0.00118  -3.05912
   D120       0.10403  -0.00310   0.00000  -0.00169  -0.00169   0.10234
   D121       0.04396  -0.00055   0.00000  -0.00031  -0.00031   0.04366
   D122      -3.07726  -0.00146   0.00000  -0.00081  -0.00081  -3.07807
         Item               Value     Threshold  Converged?
 Maximum Force            0.091456     0.000450     NO 
 RMS     Force            0.015386     0.000300     NO 
 Maximum Displacement     0.066104     0.001800     NO 
 RMS     Displacement     0.010766     0.001200     NO 
 Predicted change in Energy=-3.630792D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.075908    2.871034    0.337359
      3          6           0       -2.706896    2.548073   -0.190912
      4          6           0       -2.162567    1.378928   -0.692859
      5          7           0       -1.656160    3.477373   -0.238368
      6          6           0       -0.538107    2.877639   -0.738420
      7          7           0       -0.808063    1.586273   -1.021264
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.893383    1.611733    1.416005
     10          6           0        4.005490    1.073433    0.325161
     11          6           0        2.628954    1.031278    0.172507
     12          7           0        4.510204    0.464589   -0.835628
     13          6           0        3.477466    0.083901   -1.639344
     14          7           0        2.307166    0.412781   -1.055316
     15          1           0       -3.624488    2.532041    2.467448
     16          1           0       -5.085459    3.493422    2.169774
     17          1           0       -3.497879    4.238132    1.979336
     18          1           0       -4.703414    1.979526    0.224286
     19          1           0       -4.540704    3.654564   -0.277894
     20          1           0       -2.650763    0.430487   -0.840649
     21          1           0       -1.718506    4.444941    0.060584
     22          1           0        0.408994    3.376500   -0.870723
     23          1           0        3.528302    3.142598    2.201306
     24          1           0        3.434575    1.580206    3.058176
     25          1           0        4.810861    2.658885    3.318663
     26          1           0        5.504341    0.792805    1.822470
     27          1           0        5.595914    2.337674    0.981235
     28          1           0        1.872569    1.384390    0.853446
     29          1           0        5.494694    0.333135   -1.044173
     30          1           0        3.598647   -0.407033   -2.591742
     31          8           0        0.522029    0.070341   -3.799869
     32          1           0        0.211712   -0.732890   -4.261964
     33          1           0        0.683895    0.803685   -4.424049
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -2.001823   -2.546407    3.443755
     36          1           0       -4.236699   -2.791364    2.049726
     37          1           0       -3.128192   -4.690363    3.112259
     38          6           0       -2.082783   -4.047670    1.248256
     39          1           0       -3.011465   -4.956731    0.450172
     40          1           0       -0.917722   -4.824362    1.794962
     41          6           0       -1.648901   -2.398007    0.364783
     42          1           0       -0.640981   -1.726317    0.983375
     43          1           0       -2.610066   -1.624476    0.182308
     44          6           0       -1.048167   -2.612949   -1.023123
     45          8           0       -0.405070   -1.674592   -1.647806
     46          7           0       -1.148674   -3.820363   -1.594832
     47          1           0       -0.694132   -4.003147   -2.484671
     48          1           0       -1.691197   -4.559103   -1.157997
     49         30           0        0.415649    0.132805   -1.739310
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552959   0.000000
     3  C    2.547147   1.502520   0.000000
     4  C    3.698803   2.636020   1.383888   0.000000
     5  N    3.175748   2.560135   1.403531   2.206011   0.000000
     6  C    4.380383   3.697753   2.260978   2.210674   1.363735
     7  N    4.654895   3.765007   2.284756   1.409086   2.215503
     8  C    8.270355   8.505115   7.358677   7.127125   6.522043
     9  C    9.123937   9.121266   7.824523   7.368035   7.008143
    10  C    8.505008   8.278920   6.891809   6.258964   6.176631
    11  C    7.258895   6.954642   5.559140   4.881433   4.951201
    12  N    9.415963   8.993787   7.539437   6.736637   6.888950
    13  C    8.902672   8.290291   6.812961   5.863693   6.311299
    14  N    7.566986   6.980414   5.517924   4.587301   5.076128
    15  H    1.096653   2.203628   2.812314   3.668027   3.476983
    16  H    1.094929   2.182729   3.481965   4.605328   4.190405
    17  H    1.098617   2.213406   2.862155   4.135062   2.981425
    18  H    2.178544   1.096055   2.117007   2.767269   3.426858
    19  H    2.186867   1.099314   2.143534   3.317567   2.890252
    20  H    4.170125   3.061864   2.215735   1.076902   3.261211
    21  H    3.147670   2.848005   2.153666   3.188307   1.014617
    22  H    5.222652   4.672184   3.295027   3.261113   2.162154
    23  H    7.601373   7.834032   6.704765   6.623649   5.739576
    24  H    7.790933   8.091752   7.015056   6.740830   6.354685
    25  H    9.020724   9.375918   8.297353   8.146122   7.425951
    26  H    9.891483   9.914927   8.634761   8.090236   7.920021
    27  H    9.743420   9.707894   8.387781   7.994737   7.441702
    28  H    6.314138   6.153116   4.839044   4.321275   4.245534
    29  H   10.412842   9.997299   8.538155   7.736327   7.853041
    30  H    9.592540   8.844442   7.365902   6.323528   6.945500
    31  O    7.947522   6.789812   5.439640   4.309636   5.388568
    32  H    8.466090   7.247463   5.988026   4.778649   6.115929
    33  H    8.238782   7.042773   5.697350   4.728110   5.490390
    34  C    6.993337   6.881691   6.668515   5.916602   7.641399
    35  H    6.413102   6.580288   6.297750   5.704881   7.068482
    36  H    6.105659   5.917838   5.989186   5.405103   7.154832
    37  H    8.154288   8.110053   7.967646   7.228253   8.950167
    38  C    7.639077   7.257461   6.779716   5.763875   7.682339
    39  H    8.444096   7.900612   7.538291   6.493668   8.570009
    40  H    8.718908   8.444990   7.842043   6.798507   8.578958
    41  C    6.365448   5.801199   5.088404   3.955717   5.906262
    42  H    6.144793   5.775093   4.890539   3.842855   5.440739
    43  H    5.398348   4.730998   4.190327   3.160160   5.207281
    44  C    7.229448   6.410319   5.484533   4.157649   6.170699
    45  O    7.090545   6.170790   5.025122   3.650302   5.485845
    46  N    8.426797   7.554923   6.704926   5.373469   7.440060
    47  H    9.131696   8.164228   7.227104   5.859490   7.869533
    48  H    8.741980   7.945431   7.244228   5.974843   8.088998
    49  Zn   6.546227   5.655487   4.240441   3.048783   4.210861
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349259   0.000000
     8  C    5.733448   6.127442   0.000000
     9  C    5.978725   6.200598   1.543445   0.000000
    10  C    5.003063   5.024556   2.547980   1.506008   0.000000
    11  C    3.777448   3.680515   3.080739   2.647802   1.385617
    12  N    5.596223   5.438438   3.876946   2.555899   1.404586
    13  C    4.974079   4.583110   4.787103   3.697871   2.262137
    14  N    3.777767   3.329098   4.456757   3.772723   2.286151
    15  H    4.463493   4.582339   7.740968   8.631722   8.058132
    16  H    5.432788   5.667103   9.284595  10.182642   9.586673
    17  H    4.242333   4.824009   7.877711   8.810709   8.309763
    18  H    4.368431   4.108504   9.125575   9.677499   8.756494
    19  H    4.103228   4.331632   9.209289   9.800227   8.947813
    20  H    3.234551   2.182661   7.795307   7.962535   6.788093
    21  H    2.118534   3.189245   6.701822   7.319925   6.648398
    22  H    1.078595   2.169977   5.166286   5.334161   4.434979
    23  H    5.024727   5.622381   1.097165   2.196290   2.833561
    24  H    5.646209   5.885732   1.097033   2.196779   2.837628
    25  H    6.717085   7.180373   1.094373   2.173348   3.481857
    26  H    6.885919   6.968706   2.172440   1.099603   2.137110
    27  H    6.393356   6.751706   2.169516   1.099803   2.134991
    28  H    3.251951   3.277359   2.958464   3.081148   2.219264
    29  H    6.554592   6.426167   4.329136   2.837052   2.154262
    30  H    5.597911   5.085151   5.838936   4.670524   3.296305
    31  O    4.286873   3.433343   7.634681   6.977820   5.491500
    32  H    5.100344   4.113466   8.420978   7.723642   6.220714
    33  H    4.402094   3.797016   7.922876   7.244237   5.801789
    34  C    7.568875   6.562778   9.107967   9.392905   8.572974
    35  H    7.003808   6.200041   7.843188   8.303359   7.675720
    36  H    7.320583   6.352184   9.785369  10.156144   9.265229
    37  H    8.877551   7.865441  10.069985  10.341148   9.585336
    38  C    7.368365   6.206202   8.957192   8.984647   8.009049
    39  H    8.301060   7.059108  10.376839  10.322992   9.252900
    40  H    8.116831   7.002813   8.744060   8.679623   7.821912
    41  C    5.503031   4.301468   7.743977   7.744970   6.635104
    42  H    4.916459   3.875532   6.418137   6.477571   5.464571
    43  H    5.040813   3.873592   8.133475   8.264188   7.145958
    44  C    5.521573   4.206082   7.968503   7.687607   6.398964
    45  O    4.644081   3.344877   7.336839   6.946976   5.558533
    46  N    6.780078   5.447634   9.069840   8.664829   7.362134
    47  H    7.100630   5.778941   9.388493   8.829636   7.466811
    48  H    7.537293   6.210014   9.715540   9.384103   8.147236
    49  Zn   3.073360   2.031165   6.067445   5.673918   4.246620
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208298   0.000000
    13  C    2.213662   1.362876   0.000000
    14  N    1.411962   2.214571   1.348649   0.000000
    15  H    6.828219   9.019861   8.561359   7.217038   0.000000
    16  H    8.340467  10.501573   9.972858   8.633797   1.774063
    17  H    7.147490   9.289405   8.888640   7.585576   1.779053
    18  H    7.393610   9.397298   8.601936   7.296595   2.549732
    19  H    7.647776   9.612802   8.882242   7.616224   3.104258
    20  H    5.409514   7.161051   6.189768   4.962606   4.038338
    21  H    5.528655   7.446021   6.993321   5.805995   3.617312
    22  H    3.393614   5.029949   4.565906   3.524309   5.303345
    23  H    3.063091   4.166394   4.910072   4.421387   7.183733
    24  H    3.045888   4.190859   4.930261   4.422076   7.147399
    25  H    4.160303   4.707809   5.743720   5.517714   8.479137
    26  H    3.323718   2.856838   4.073688   4.318334   9.315388
    27  H    3.341193   2.826342   4.053980   4.320721   9.341436
    28  H    1.077258   3.264373   3.237433   2.185469   5.842922
    29  H    3.190640   1.014884   2.117913   3.188543  10.016294
    30  H    3.263451   2.162081   1.078314   2.168092   9.295549
    31  O    4.598076   4.984746   3.660964   3.291891   7.907770
    32  H    5.349756   5.625902   4.267368   3.998260   8.406021
    33  H    4.996336   5.256652   4.009577   3.759810   8.309158
    34  C    7.532513   9.045943   8.409934   7.431648   6.129672
    35  H    6.704103   8.353785   7.923322   6.896798   5.420042
    36  H    8.079216   9.769075   9.021349   7.920228   5.374750
    37  H    8.632730  10.025190   9.434301   8.541304   7.268095
    38  C    7.010950   8.256545   7.504964   6.668862   6.867014
    39  H    8.230897   9.360528   8.478223   7.706230   7.779904
    40  H    7.035608   8.022181   7.429884   6.778765   7.867368
    41  C    5.486074   6.897103   6.037883   5.056449   5.712225
    42  H    4.353655   5.885877   5.207413   4.174155   5.407162
    43  H    5.873709   7.489903   6.579895   5.464550   4.850521
    44  C    5.313299   6.356248   5.304157   4.518223   6.729966
    45  O    4.454276   5.421776   4.262213   3.473384   6.707886
    46  N    6.397842   7.138635   6.053630   5.491213   7.936297
    47  H    6.591580   7.054440   5.900913   5.527320   8.707419
    48  H    7.189318   7.987413   6.964500   6.380993   8.195474
    49  Zn   3.059578   4.206198   3.063839   2.030780   6.306810
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763880   0.000000
    18  H    2.494547   3.104001   0.000000
    19  H    2.512728   2.554041   1.756250   0.000000
    20  H    4.936797   4.813324   2.783340   3.779318   0.000000
    21  H    4.085394   2.624985   3.874887   2.950266   4.218669
    22  H    6.280709   4.912118   5.411774   4.992823   4.247589
    23  H    8.620960   7.114540   8.545320   8.456797   7.402019
    24  H    8.777279   7.502492   8.626544   8.890298   7.318062
    25  H    9.997677   8.562883  10.027868  10.068683   8.828447
    26  H   10.934250   9.640272  10.400037  10.653832   8.586572
    27  H   10.809261   9.343715  10.333316  10.299060   8.658194
    28  H    7.388835   6.184915   6.632766   6.896643   4.923456
    29  H   11.500283  10.259482  10.407737  10.598504   8.148581
    30  H   10.644213   9.634988   9.085697   9.386133   6.543920
    31  O    8.876826   8.181036   6.866153   7.133178   4.353538
    32  H    9.342858   8.799202   7.186244   7.596580   4.610055
    33  H    9.165076   8.383674   7.211984   7.253588   4.909173
    34  C    7.390388   7.831871   6.252912   7.899595   5.201668
    35  H    6.900100   7.100189   6.176378   7.664766   5.257293
    36  H    6.342976   7.068566   5.129468   6.860046   4.609749
    37  H    8.467202   9.007675   7.437010   9.117353   6.486641
    38  C    8.169047   8.437505   6.651564   8.227693   4.973933
    39  H    8.869248   9.333834   7.143205   8.776278   5.551435
    40  H    9.311071   9.424436   7.943008   9.450657   6.128891
    41  C    7.055271   7.075581   5.339717   6.738633   3.233754
    42  H    6.957485   6.687934   5.550932   6.764062   3.466712
    43  H    6.022497   6.195781   4.168057   5.639807   2.295859
    44  C    7.986369   7.871033   6.000640   7.213522   3.444432
    45  O    7.949109   7.594863   5.944163   6.883316   3.182137
    46  N    9.119320   9.123201   7.041597   8.313527   4.571082
    47  H    9.856275   9.782997   7.694489   8.849097   5.117453
    48  H    9.350841   9.513060   7.330609   8.738341   5.090921
    49  Zn   7.539023   6.782163   5.785403   6.253316   3.209219
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556395   0.000000
    23  H    5.814446   4.384308   0.000000
    24  H    6.614114   5.274188   1.784399   0.000000
    25  H    7.512503   6.119016   1.768451   1.767926   0.000000
    26  H    8.283228   6.315959   3.093505   2.535922   2.490334
    27  H    7.667393   5.604735   2.532093   3.091736   2.486574
    28  H    4.784498   3.013853   2.765768   2.709067   4.041682
    29  H    8.376018   5.929291   4.721537   4.756947   4.991100
    30  H    7.671284   5.239362   5.964741   5.991462   6.767732
    31  O    6.249817   4.418524   7.381771   7.602329   8.704489
    32  H    7.015704   5.331653   8.233653   8.325967   9.493272
    33  H    6.256373   4.395574   7.580006   8.009552   8.967898
    34  C    8.440063   8.375831   9.270594   8.154744   9.917894
    35  H    7.772070   7.714116   8.030613   6.836084   8.574578
    36  H    7.915940   8.255546   9.773952   8.886847  10.638316
    37  H    9.734151   9.666959  10.319594   9.077052  10.820471
    38  C    8.582989   8.112787   9.170198   8.086411   9.838028
    39  H    9.498155   9.104231  10.556237   9.543829  11.287809
    40  H    9.464106   8.724688   9.132617   7.845807   9.546586
    41  C    6.850060   6.253506   7.802215   6.994447   8.719295
    42  H    6.332222   5.529816   6.524769   5.643408   7.376052
    43  H    6.135758   5.935770   8.030001   7.421476   9.124367
    44  C    7.172000   6.166039   8.029156   7.371197   8.998420
    45  O    6.487866   5.174948   7.313850   6.890781   8.405402
    46  N    8.448690   7.399020   9.206932   8.474834  10.081624
    47  H    8.882446   7.634193   9.531474   8.884999  10.409914
    48  H    9.086170   8.213837   9.891627   9.041060  10.696569
    49  Zn   5.136998   3.357982   5.854564   5.850193   7.161149
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761443   0.000000
    28  H    3.805096   3.845567   0.000000
    29  H    2.903280   2.851439   4.222071   0.000000
    30  H    4.955457   4.928353   4.249455   2.556914   0.000000
    31  O    7.546926   7.331035   5.020361   5.691249   3.339616
    32  H    8.207315   8.118445   5.780030   6.276981   3.790403
    33  H    7.890236   7.463120   5.440783   5.898200   3.649516
    34  C    9.465453  10.430397   7.045455   9.886381   8.817077
    35  H    8.373853   9.361831   6.096867   9.199513   8.507021
    36  H   10.381994  11.141320   7.496077  10.678704   9.413868
    37  H   10.307731  11.403710   8.186114  10.810440   9.804738
    38  C    9.018003   9.990311   6.731119   9.047919   7.763921
    39  H   10.366259  11.295015   8.014127  10.127709   8.581758
    40  H    8.532070   9.715162   6.871737   8.705145   7.691135
    41  C    7.967121   8.677214   5.190961   7.776583   6.343641
    42  H    6.694404   7.444118   4.001414   6.782242   5.700563
    43  H    8.624210   9.147406   5.440379   8.427552   6.908375
    44  C    7.914034   8.524667   5.294425   7.175576   5.377687
    45  O    7.283682   7.682575   4.560842   6.261195   4.304355
    46  N    8.787599   9.489311   6.497033   7.854241   5.931417
    47  H    8.942801   9.580355   6.837875   7.692850   5.601023
    48  H    9.449967  10.258842   7.216054   8.693904   6.875882
    49  Zn   6.246333   6.252837   3.226680   5.130306   3.339093
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977246   0.000000
    33  H    0.976522   1.615640   0.000000
    34  C    8.021392   7.949151   8.920295   0.000000
    35  H    8.104769   8.219896   8.963176   1.634963   0.000000
    36  H    8.065520   7.991440   8.890804   1.620398   2.645371
    37  H    9.152372   9.010866  10.075341   1.317605   2.444410
    38  C    7.016169   6.827518   7.960226   1.561956   2.660932
    39  H    7.471270   7.101685   8.402148   2.486912   3.973735
    40  H    7.571864   7.396088   8.539097   2.440408   3.013780
    41  C    5.305657   5.257498   6.214956   2.718884   3.102684
    42  H    5.240228   5.406253   6.115263   3.260450   2.928806
    43  H    5.342299   5.339374   6.161548   3.024723   3.443392
    44  C    4.168438   3.951204   5.122472   4.077684   4.568029
    45  O    2.921588   2.846234   3.877528   5.179430   5.406817
    46  N    4.773993   4.300783   5.722290   4.451193   5.266705
    47  H    4.449955   3.830654   5.363374   5.458839   6.243266
    48  H    5.771447   5.281626   6.713244   3.973489   5.032251
    49  Zn   2.064248   2.674847   2.780263   6.509913   6.315577
                   36         37         38         39         40
    36  H    0.000000
    37  H    2.442122   0.000000
    38  C    2.619163   2.231690   0.000000
    39  H    2.957801   2.677926   1.525051   0.000000
    40  H    3.900461   2.576704   1.503165   2.491935   0.000000
    41  C    3.112951   3.871927   1.920981   2.900162   2.909851
    42  H    3.898797   4.416325   2.745475   4.042162   3.214520
    43  H    2.737665   4.272321   2.699285   3.367015   3.962821
    44  C    4.431814   5.073808   2.878892   3.393884   3.584545
    45  O    5.440616   6.258473   4.102852   4.686922   4.694306
    46  N    4.886466   5.179970   3.001229   2.990545   3.542888
    47  H    5.880387   6.141867   3.983099   3.859100   4.363444
    48  H    4.460266   4.507468   2.490975   2.118354   3.064081
    49  Zn   6.674721   7.704510   5.713500   6.514776   6.232372
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.360047   0.000000
    43  H    1.247191   2.128234   0.000000
    44  C    1.527535   2.231133   2.206733   0.000000
    45  O    2.474057   2.642243   2.865980   1.297812   0.000000
    46  N    2.472532   3.360050   3.180537   1.339702   2.271582
    47  H    3.406970   4.148991   4.054831   2.047953   2.491197
    48  H    2.644047   3.703121   3.354515   2.054067   3.196003
    49  Zn   3.885175   3.462054   3.991943   3.192937   1.987118
                   46         47         48         49
    46  N    0.000000
    47  H    1.015791   0.000000
    48  H    1.015328   1.750225   0.000000
    49  Zn   4.253883   4.346640   5.175975   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.235626   -4.414086    1.189134
      2          6           0        3.276538   -3.716314   -0.197632
      3          6           0        2.023788   -2.944612   -0.502036
      4          6           0        1.801329   -1.598462   -0.733416
      5          7           0        0.752294   -3.533292   -0.583615
      6          6           0       -0.180176   -2.572503   -0.842768
      7          7           0        0.425298   -1.370123   -0.933221
      8          6           0       -4.250790   -1.417867    3.026256
      9          6           0       -4.881341   -0.349897    2.107525
     10          6           0       -3.949527    0.133738    1.027765
     11          6           0       -2.630090   -0.163121    0.726279
     12          7           0       -4.334967    1.068105    0.052442
     13          6           0       -3.290654    1.308677   -0.789560
     14          7           0       -2.226157    0.573444   -0.408598
     15          1           0        3.077464   -3.689327    1.996820
     16          1           0        4.184476   -4.928087    1.374487
     17          1           0        2.442249   -5.171889    1.246124
     18          1           0        4.121987   -3.019562   -0.230626
     19          1           0        3.460104   -4.460468   -0.985687
     20          1           0        2.527333   -0.804149   -0.774692
     21          1           0        0.557467   -4.521480   -0.461246
     22          1           0       -1.236181   -2.765867   -0.946845
     23          1           0       -3.957532   -2.310951    2.460420
     24          1           0       -3.370716   -1.026861    3.551675
     25          1           0       -4.976207   -1.729703    3.784003
     26          1           0       -5.208201    0.507074    2.714063
     27          1           0       -5.786993   -0.764077    1.640818
     28          1           0       -1.962327   -0.829897    1.245881
     29          1           0       -5.253341    1.494640   -0.015719
     30          1           0       -3.329007    1.989231   -1.625106
     31          8           0       -0.597481    0.954203   -3.243909
     32          1           0       -0.103005    1.719707   -3.596762
     33          1           0       -1.000001    0.425914   -3.959788
     34          6           0        4.086086    2.248056    3.138322
     35          1           0        3.024080    1.348259    3.996001
     36          1           0        5.142454    1.255314    2.414279
     37          1           0        4.687200    3.137238    3.902588
     38          6           0        3.385025    3.170156    2.090491
     39          1           0        4.479595    3.936229    1.355080
     40          1           0        2.524968    4.107480    2.891259
     41          6           0        2.446283    1.899333    0.997816
     42          1           0        1.331488    1.413296    1.606690
     43          1           0        3.135540    0.948590    0.577699
     44          6           0        1.842909    2.531373   -0.255112
     45          8           0        0.921825    1.937652   -0.950393
     46          7           0        2.243889    3.755610   -0.622889
     47          1           0        1.803363    4.221766   -1.410586
     48          1           0        3.000168    4.224050   -0.133504
     49         30           0       -0.380791    0.467189   -1.249671
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1981347      0.1518759      0.1211268
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1898.3139157297 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12304 LenP2D=   47082.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000945    0.000290   -0.000667 Ang=  -0.14 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1038.72970814     A.U. after   10 cycles
            NFock= 10  Conv=0.60D-08     -V/T= 1.9612
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12304 LenP2D=   47082.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000203969   -0.000273516    0.000789724
      3        6          -0.000457139    0.000537115   -0.001245881
      4        6           0.000251498    0.000136823    0.000777423
      5        7           0.000286474   -0.000235244    0.000309860
      6        6           0.000691621   -0.000120064    0.000967808
      7        7          -0.001539245   -0.000239631   -0.001664318
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000150713    0.000443751   -0.000176933
     10        6          -0.000045551   -0.000260787    0.000327496
     11        6           0.000306242   -0.000102839   -0.000077039
     12        7          -0.000048697    0.000398772   -0.000249881
     13        6          -0.000147912   -0.000812558   -0.000191235
     14        7          -0.000200242    0.000373673    0.000098237
     15        1          -0.000185830    0.000218439   -0.000256842
     16        1          -0.000014680   -0.000188190   -0.000052180
     17        1          -0.000064403   -0.000393508   -0.000095655
     18        1           0.000147033    0.000333472   -0.000089821
     19        1           0.000337341    0.000159688    0.000558048
     20        1          -0.000179245    0.000207381   -0.000250475
     21        1          -0.000095545   -0.000026854   -0.000161203
     22        1          -0.000106812   -0.000027230   -0.000271081
     23        1           0.000012487    0.000021202    0.000060700
     24        1          -0.000005506    0.000079037    0.000054418
     25        1          -0.000019817   -0.000027293   -0.000008701
     26        1          -0.000057766   -0.000004683    0.000052962
     27        1           0.000158872   -0.000180381   -0.000044351
     28        1          -0.000010635    0.000051182    0.000014402
     29        1           0.000006060   -0.000014837   -0.000004788
     30        1           0.000065272   -0.000035555    0.000035451
     31        8          -0.001132061   -0.000029484   -0.000124490
     32        1           0.000095153    0.000053819   -0.000166227
     33        1           0.000354513   -0.000043293    0.000026869
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.050320060   -0.056868659   -0.051991160
     36        1           0.075877284   -0.042951075    0.029214075
     37        1           0.005717938    0.076922775   -0.023617515
     38        6           0.009403645    0.001998686   -0.006183144
     39        1           0.057384411    0.053143032    0.041996053
     40        1          -0.065808918    0.047983931   -0.043225089
     41        6           0.017466053    0.012428418    0.021804902
     42        1          -0.067712016   -0.042721683   -0.027713132
     43        1           0.045063403   -0.044245504    0.021968442
     44        6           0.004710755   -0.004122007    0.002375961
     45        8          -0.001588398    0.001213559    0.000984095
     46        7          -0.001542171    0.000960338   -0.002269730
     47        1          -0.001798819   -0.000290674   -0.000439118
     48        1           0.002713392    0.000223685    0.001197101
     49       30           0.001013591   -0.000401057    0.001665123
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.076922775 RMS     0.018919626

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.092014084 RMS     0.015191945
 Search for a local minimum.
 Step number  95 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points   47   46   63   95   64
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
 Energy rises -- skip Quadratic/GDIIS search.
 Quartic linear search produced a step of -0.99995.
 Iteration  1 RMS(Cart)=  0.14556617 RMS(Int)=  0.14485907
 Iteration  2 RMS(Cart)=  0.12255548 RMS(Int)=  0.10581759
 Iteration  3 RMS(Cart)=  0.11725452 RMS(Int)=  0.06973531
 Iteration  4 RMS(Cart)=  0.11333859 RMS(Int)=  0.04040547
 Iteration  5 RMS(Cart)=  0.02764791 RMS(Int)=  0.01951714
 Iteration  6 RMS(Cart)=  0.01715394 RMS(Int)=  0.00315525
 Iteration  7 RMS(Cart)=  0.00315526 RMS(Int)=  0.00000321
 Iteration  8 RMS(Cart)=  0.00000034 RMS(Int)=  0.00000319
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00001   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075  -0.00020  -0.00001   0.00000   0.00000   6.25075
    Z1        3.45363   0.00019   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00013   0.00001   0.00000   0.00000   7.77057
    Y8        4.32166   0.00022   0.00001   0.00000   0.00000   4.32166
    Z8        4.84353   0.00023   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844   0.02851  -0.00001   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.00325   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044  -0.03571   0.00000   0.00000   0.00000   4.72044
    R1        2.93467  -0.00061  -0.00327   0.00000  -0.00327   2.93140
    R2        2.07237  -0.00038  -0.00122   0.00000  -0.00121   2.07116
    R3        2.06912  -0.00003   0.00036   0.00000   0.00035   2.06947
    R4        2.07608  -0.00038  -0.00080   0.00000  -0.00080   2.07528
    R5        2.83935   0.00022   0.00042   0.00000   0.00042   2.83978
    R6        2.07124  -0.00035  -0.00085   0.00000  -0.00085   2.07039
    R7        2.07740  -0.00034  -0.00020   0.00000  -0.00020   2.07720
    R8        2.61517   0.00039   0.00194   0.00000   0.00194   2.61711
    R9        2.65229  -0.00014   0.00015   0.00000   0.00015   2.65244
   R10        2.66279   0.00029   0.00205   0.00000   0.00205   2.66484
   R11        2.03505  -0.00007   0.00177   0.00000   0.00177   2.03682
   R12        2.57709  -0.00023  -0.00242   0.00000  -0.00242   2.57467
   R13        1.91735  -0.00007  -0.00020   0.00000  -0.00020   1.91715
   R14        2.54973   0.00007   0.00063   0.00000   0.00063   2.55036
   R15        2.03825  -0.00007  -0.00003   0.00000  -0.00003   2.03822
   R16        3.83835   0.00057  -0.00454   0.00000  -0.00454   3.83380
   R17        2.91669  -0.00008   0.00053   0.00000   0.00053   2.91722
   R18        2.07334  -0.00001  -0.00034   0.00000  -0.00034   2.07300
   R19        2.07309  -0.00002   0.00063   0.00000   0.00062   2.07371
   R20        2.06806  -0.00003  -0.00020   0.00000  -0.00019   2.06788
   R21        2.84594  -0.00031  -0.00070   0.00000  -0.00070   2.84525
   R22        2.07795  -0.00001   0.00046   0.00000   0.00046   2.07841
   R23        2.07833   0.00000  -0.00002   0.00000  -0.00002   2.07831
   R24        2.61844  -0.00016  -0.00001   0.00000  -0.00001   2.61842
   R25        2.65428   0.00005  -0.00042   0.00000  -0.00042   2.65386
   R26        2.66822  -0.00019  -0.00138   0.00000  -0.00138   2.66684
   R27        2.03572   0.00003   0.00016   0.00000   0.00016   2.03588
   R28        2.57546  -0.00008   0.00120   0.00000   0.00120   2.57666
   R29        1.91785   0.00001   0.00013   0.00000   0.00013   1.91798
   R30        2.54858   0.00013   0.00027   0.00000   0.00027   2.54885
   R31        2.03772  -0.00001   0.00004   0.00000   0.00004   2.03776
   R32        3.83762  -0.00038  -0.00474   0.00000  -0.00474   3.83288
   R33        1.84673   0.00000  -0.00045   0.00000  -0.00045   1.84628
   R34        1.84536   0.00001  -0.00022   0.00000  -0.00022   1.84514
   R35        3.90086   0.00023   0.00481   0.00000   0.00481   3.90568
   R36        3.08963  -0.09201  -1.01395   0.00000  -1.01396   2.07568
   R37        3.06211  -0.09187  -0.98683   0.00000  -0.98683   2.07528
   R38        2.48991  -0.07856  -0.42108   0.00000  -0.42107   2.06884
   R39        2.95167  -0.01826  -0.03482   0.00000  -0.03482   2.91685
   R40        2.88193  -0.08860  -0.80412   0.00000  -0.80412   2.07780
   R41        2.84057  -0.09152  -0.76104   0.00000  -0.76104   2.07953
   R42        3.63013  -0.07527  -0.69703   0.00000  -0.69703   2.93310
   R43        2.57012  -0.08388  -0.48758   0.00000  -0.48758   2.08254
   R44        2.35685  -0.06538  -0.28559   0.00000  -0.28559   2.07125
   R45        2.88662  -0.00094  -0.01320   0.00000  -0.01320   2.87343
   R46        2.45251  -0.00127  -0.00933   0.00000  -0.00933   2.44318
   R47        2.53167  -0.00011   0.00539   0.00000   0.00539   2.53706
   R48        3.75511  -0.00082  -0.01057   0.00000  -0.01057   3.74454
   R49        1.91957  -0.00037  -0.00127   0.00000  -0.00127   1.91830
   R50        1.91869  -0.00110  -0.00334   0.00000  -0.00334   1.91535
    A1        1.94393  -0.00008   0.00142   0.00000   0.00141   1.94534
    A2        1.91693  -0.00010  -0.00286   0.00000  -0.00286   1.91407
    A3        1.95549  -0.00003   0.00385   0.00000   0.00385   1.95934
    A4        1.88657   0.00002  -0.00158   0.00000  -0.00158   1.88498
    A5        1.88968   0.00004  -0.00022   0.00000  -0.00022   1.88946
    A6        1.86839   0.00017  -0.00085   0.00000  -0.00084   1.86755
    A7        1.97112   0.00043   0.00615   0.00000   0.00615   1.97728
    A8        1.91010  -0.00015   0.00265   0.00000   0.00266   1.91275
    A9        1.91813  -0.00033  -0.00461   0.00000  -0.00462   1.91351
   A10        1.88656  -0.00008  -0.00014   0.00000  -0.00014   1.88642
   A11        1.91948  -0.00006  -0.00481   0.00000  -0.00481   1.91467
   A12        1.85452   0.00018   0.00054   0.00000   0.00054   1.85506
   A13        2.30164   0.00025   0.00622   0.00000   0.00622   2.30786
   A14        2.15518  -0.00019  -0.00703   0.00000  -0.00703   2.14815
   A15        1.82621  -0.00006   0.00091   0.00000   0.00091   1.82712
   A16        1.91592  -0.00006  -0.00241   0.00000  -0.00241   1.91352
   A17        2.23384  -0.00011   0.00123   0.00000   0.00123   2.23507
   A18        2.13339   0.00018   0.00113   0.00000   0.00113   2.13453
   A19        1.91239   0.00012   0.00054   0.00000   0.00054   1.91293
   A20        2.18395  -0.00011  -0.00098   0.00000  -0.00098   2.18297
   A21        2.18682   0.00000   0.00044   0.00000   0.00044   2.18727
   A22        1.91106   0.00018   0.00018   0.00000   0.00018   1.91124
   A23        2.16696  -0.00001   0.00047   0.00000   0.00047   2.16743
   A24        2.20512  -0.00017  -0.00062   0.00000  -0.00062   2.20451
   A25        1.85908  -0.00017   0.00088   0.00000   0.00088   1.85996
   A26        2.16063   0.00222   0.03329   0.00000   0.03329   2.19392
   A27        2.26327  -0.00206  -0.03397   0.00000  -0.03397   2.22931
   A28        1.94491   0.00006   0.00030   0.00000   0.00030   1.94520
   A29        1.94573   0.00013   0.00014   0.00000   0.00014   1.94587
   A30        1.91613  -0.00004  -0.00078   0.00000  -0.00079   1.91534
   A31        1.89938  -0.00007   0.00082   0.00000   0.00082   1.90020
   A32        1.87792  -0.00003   0.00063   0.00000   0.00062   1.87854
   A33        1.87728  -0.00006  -0.00112   0.00000  -0.00112   1.87616
   A34        1.97818  -0.00028  -0.00480   0.00000  -0.00480   1.97338
   A35        1.90960   0.00004  -0.00033   0.00000  -0.00033   1.90927
   A36        1.90544   0.00019   0.00273   0.00000   0.00273   1.90817
   A37        1.90617   0.00006   0.00019   0.00000   0.00019   1.90636
   A38        1.90307   0.00007   0.00277   0.00000   0.00277   1.90585
   A39        1.85750  -0.00009  -0.00029   0.00000  -0.00029   1.85721
   A40        2.31363  -0.00015  -0.00673   0.00000  -0.00673   2.30690
   A41        2.14324   0.00006   0.00684   0.00000   0.00684   2.15009
   A42        1.82631   0.00009  -0.00014   0.00000  -0.00014   1.82617
   A43        1.91297  -0.00008   0.00024   0.00000   0.00024   1.91321
   A44        2.23690   0.00002  -0.00099   0.00000  -0.00099   2.23591
   A45        2.13322   0.00006   0.00064   0.00000   0.00064   2.13385
   A46        1.91362  -0.00001   0.00024   0.00000   0.00024   1.91386
   A47        2.18283   0.00002   0.00062   0.00000   0.00062   2.18345
   A48        2.18672   0.00000  -0.00085   0.00000  -0.00085   2.18587
   A49        1.91141  -0.00014  -0.00103   0.00000  -0.00103   1.91037
   A50        2.16865   0.00000  -0.00028   0.00000  -0.00028   2.16837
   A51        2.20312   0.00014   0.00132   0.00000   0.00132   2.20444
   A52        1.86046   0.00015   0.00070   0.00000   0.00070   1.86115
   A53        2.17190   0.00081  -0.00603   0.00000  -0.00603   2.16587
   A54        2.25077  -0.00095   0.00531   0.00000   0.00531   2.25608
   A55        1.94727  -0.00010  -0.00079   0.00000  -0.00079   1.94648
   A56        2.07204   0.00026   0.00983   0.00000   0.00983   2.08187
   A57        2.24447  -0.00012  -0.00449   0.00000  -0.00449   2.23998
   A58        1.89725  -0.00438  -0.00911   0.00000  -0.00911   1.88815
   A59        1.94277  -0.01323  -0.06284   0.00000  -0.06284   1.87994
   A60        1.96629  -0.00281  -0.02212   0.00000  -0.02211   1.94418
   A61        1.95542  -0.01447  -0.07553   0.00000  -0.07554   1.87988
   A62        1.93321   0.00412   0.00893   0.00000   0.00893   1.94213
   A63        1.76755   0.03219   0.15956   0.00000   0.15955   1.92711
   A64        1.87329  -0.00544   0.03762   0.00000   0.03762   1.91091
   A65        1.84165   0.00034   0.04974   0.00000   0.04974   1.89139
   A66        1.78276   0.02495   0.16494   0.00000   0.16494   1.94769
   A67        1.93298   0.00383  -0.06474   0.00000  -0.06474   1.86824
   A68        1.99189  -0.00815  -0.07501   0.00000  -0.07501   1.91688
   A69        2.02187  -0.01259  -0.09504   0.00000  -0.09504   1.92683
   A70        1.96311  -0.00791  -0.06044   0.00000  -0.06044   1.90267
   A71        2.01069  -0.01331  -0.08615   0.00000  -0.08615   1.92454
   A72        1.96693   0.00845   0.05457   0.00000   0.05457   2.02150
   A73        1.90855   0.00316  -0.05017   0.00000  -0.05017   1.85838
   A74        1.76328   0.00602   0.10919   0.00000   0.10919   1.87248
   A75        1.83114   0.00713   0.04581   0.00000   0.04581   1.87695
   A76        2.12996  -0.00171   0.00298   0.00000   0.00298   2.13294
   A77        2.07722   0.00109  -0.00322   0.00000  -0.00322   2.07399
   A78        2.07533   0.00067   0.00083   0.00000   0.00083   2.07616
   A79        2.09721   0.00141   0.01005   0.00000   0.01005   2.10726
   A80        2.10857  -0.00109   0.00758   0.00000   0.00758   2.11615
   A81        2.07724  -0.00030  -0.01767   0.00000  -0.01767   2.05957
   A82        1.92136   0.00015   0.00883   0.00000   0.00884   1.93020
   A83        1.98841  -0.00090  -0.05034   0.00000  -0.05034   1.93808
   A84        1.96682   0.00127   0.06361   0.00000   0.06361   2.03043
   A85        1.86751   0.00044   0.02230   0.00000   0.02230   1.88982
   A86        2.08815  -0.00080  -0.04564   0.00000  -0.04564   2.04251
   A87        1.61053  -0.00041  -0.00975   0.00000  -0.00975   1.60078
   A88        2.86309  -0.00029  -0.05318   0.00000  -0.05318   2.80991
   A89        3.65672  -0.00194  -0.07696   0.00000  -0.07696   3.57976
    D1       -1.01491  -0.00006   0.00043   0.00000   0.00042  -1.01448
    D2        1.08753   0.00002   0.00621   0.00000   0.00621   1.09375
    D3        3.11781  -0.00004   0.00575   0.00000   0.00575   3.12355
    D4       -3.10435   0.00003   0.00337   0.00000   0.00337  -3.10098
    D5       -1.00191   0.00011   0.00915   0.00000   0.00916  -0.99275
    D6        1.02836   0.00006   0.00869   0.00000   0.00869   1.03706
    D7        1.10475  -0.00009   0.00389   0.00000   0.00388   1.10863
    D8       -3.07600  -0.00001   0.00968   0.00000   0.00967  -3.06633
    D9       -1.04572  -0.00007   0.00921   0.00000   0.00920  -1.03652
   D10        2.05959  -0.00031   0.05074   0.00000   0.05075   2.11034
   D11       -1.06013  -0.00010   0.04090   0.00000   0.04091  -1.01922
   D12       -0.05624  -0.00035   0.04353   0.00000   0.04353  -0.01272
   D13        3.10723  -0.00013   0.03369   0.00000   0.03369   3.14091
   D14       -2.07388  -0.00048   0.04554   0.00000   0.04554  -2.02834
   D15        1.08959  -0.00027   0.03570   0.00000   0.03570   1.12529
   D16       -3.10932   0.00007  -0.01663   0.00000  -0.01663  -3.12595
   D17        0.04105   0.00019  -0.01234   0.00000  -0.01234   0.02872
   D18        0.01341  -0.00012  -0.00820   0.00000  -0.00820   0.00521
   D19       -3.11940   0.00001  -0.00391   0.00000  -0.00391  -3.12330
   D20        3.11766  -0.00001   0.00995   0.00000   0.00995   3.12762
   D21       -0.01644  -0.00018   0.00971   0.00000   0.00971  -0.00673
   D22       -0.00709   0.00015   0.00233   0.00000   0.00233  -0.00476
   D23       -3.14120  -0.00002   0.00209   0.00000   0.00209  -3.13911
   D24       -0.01498   0.00005   0.01114   0.00000   0.01114  -0.00384
   D25        3.10690  -0.00017   0.03177   0.00000   0.03177   3.13867
   D26        3.11843  -0.00007   0.00715   0.00000   0.00715   3.12557
   D27       -0.04288  -0.00029   0.02777   0.00000   0.02777  -0.01511
   D28       -0.00207  -0.00013   0.00462   0.00000   0.00462   0.00255
   D29       -3.13501  -0.00015  -0.00596   0.00000  -0.00596  -3.14098
   D30        3.13202   0.00004   0.00486   0.00000   0.00486   3.13687
   D31       -0.00093   0.00002  -0.00573   0.00000  -0.00573  -0.00665
   D32        0.01025   0.00005  -0.00950   0.00000  -0.00950   0.00075
   D33       -3.11006   0.00022  -0.03172   0.00000  -0.03172   3.14141
   D34       -3.14023   0.00008   0.00137   0.00000   0.00137  -3.13885
   D35        0.02265   0.00025  -0.02085   0.00000  -0.02085   0.00180
   D36       -2.54602  -0.00039  -0.00946   0.00000  -0.00946  -2.55548
   D37        1.63948  -0.00045  -0.01026   0.00000  -0.01026   1.62923
   D38       -0.16610  -0.00017  -0.00374   0.00000  -0.00374  -0.16983
   D39        0.57102  -0.00062   0.01621   0.00000   0.01621   0.58723
   D40       -1.52666  -0.00068   0.01541   0.00000   0.01541  -1.51126
   D41        2.95094  -0.00041   0.02193   0.00000   0.02193   2.97287
   D42       -1.05905  -0.00007  -0.00232   0.00000  -0.00233  -1.06138
   D43        3.09223   0.00000   0.00096   0.00000   0.00095   3.09318
   D44        1.06585  -0.00003  -0.00005   0.00000  -0.00006   1.06580
   D45        1.06690  -0.00003  -0.00096   0.00000  -0.00096   1.06593
   D46       -1.06501   0.00005   0.00231   0.00000   0.00232  -1.06270
   D47       -3.09139   0.00002   0.00131   0.00000   0.00131  -3.09008
   D48       -3.13781  -0.00005  -0.00278   0.00000  -0.00278  -3.14059
   D49        1.01346   0.00003   0.00050   0.00000   0.00050   1.01397
   D50       -1.01291   0.00000  -0.00051   0.00000  -0.00050  -1.01341
   D51       -0.03997   0.00003  -0.02016   0.00000  -0.02016  -0.06012
   D52        3.09984  -0.00007  -0.00906   0.00000  -0.00906   3.09078
   D53        2.09385  -0.00006  -0.02372   0.00000  -0.02372   2.07013
   D54       -1.04953  -0.00016  -0.01262   0.00000  -0.01262  -1.06214
   D55       -2.16619  -0.00008  -0.02241   0.00000  -0.02241  -2.18860
   D56        0.97361  -0.00018  -0.01131   0.00000  -0.01131   0.96230
   D57        3.13802  -0.00017   0.01234   0.00000   0.01234  -3.13283
   D58       -0.01850   0.00000   0.00554   0.00000   0.00554  -0.01296
   D59       -0.00202  -0.00008   0.00273   0.00000   0.00273   0.00071
   D60        3.12464   0.00009  -0.00407   0.00000  -0.00407   3.12058
   D61       -3.13708   0.00005  -0.01087   0.00000  -0.01087   3.13524
   D62       -0.00016   0.00008  -0.00802   0.00000  -0.00802  -0.00818
   D63        0.00315  -0.00002  -0.00238   0.00000  -0.00238   0.00078
   D64        3.14008   0.00001   0.00047   0.00000   0.00047   3.14055
   D65        0.00020   0.00016  -0.00213   0.00000  -0.00213  -0.00193
   D66       -3.13092   0.00018  -0.00033   0.00000  -0.00033  -3.13125
   D67       -3.12752   0.00000   0.00421   0.00000   0.00421  -3.12331
   D68        0.02454   0.00002   0.00601   0.00000   0.00601   0.03055
   D69       -0.00318   0.00013   0.00114   0.00000   0.00114  -0.00204
   D70       -3.14154   0.00000   0.00087   0.00000   0.00087  -3.14067
   D71       -3.14009   0.00010  -0.00172   0.00000  -0.00172   3.14138
   D72        0.00474  -0.00003  -0.00199   0.00000  -0.00199   0.00275
   D73        0.00182  -0.00017   0.00059   0.00000   0.00059   0.00241
   D74        3.13231  -0.00018  -0.00144   0.00000  -0.00143   3.13087
   D75        3.14010  -0.00005   0.00086   0.00000   0.00086   3.14096
   D76       -0.01260  -0.00005  -0.00116   0.00000  -0.00116  -0.01376
   D77        0.50521   0.00041  -0.01181   0.00000  -0.01181   0.49340
   D78        2.67448  -0.00032  -0.05396   0.00000  -0.05396   2.62052
   D79       -1.81426  -0.00090  -0.07222   0.00000  -0.07222  -1.88648
   D80       -2.62348   0.00042  -0.00952   0.00000  -0.00952  -2.63300
   D81       -0.45421  -0.00031  -0.05167   0.00000  -0.05167  -0.50588
   D82        1.34023  -0.00089  -0.06993   0.00000  -0.06993   1.27030
   D83       -2.04933  -0.00039  -0.00473   0.00000  -0.00473  -2.05405
   D84        2.10617  -0.00032   0.00069   0.00000   0.00069   2.10685
   D85       -0.02293   0.00060   0.04841   0.00000   0.04841   0.02548
   D86        0.86275  -0.00017   0.02378   0.00000   0.02378   0.88653
   D87       -1.26494  -0.00010   0.02919   0.00000   0.02919  -1.23575
   D88        2.88915   0.00081   0.07692   0.00000   0.07692   2.96606
   D89       -3.13072   0.00258  -0.03570   0.00000  -0.03571   3.11676
   D90        1.09026   0.00061  -0.00556   0.00000  -0.00556   1.08470
   D91       -1.03036   0.00316  -0.01013   0.00000  -0.01013  -1.04049
   D92       -1.00138  -0.00207  -0.05651   0.00000  -0.05650  -1.05787
   D93       -3.06358  -0.00404  -0.02636   0.00000  -0.02635  -3.08993
   D94        1.09898  -0.00149  -0.03093   0.00000  -0.03092   1.06806
   D95        1.07550   0.00052  -0.04675   0.00000  -0.04675   1.02874
   D96       -0.98670  -0.00145  -0.01660   0.00000  -0.01661  -1.00331
   D97       -3.10733   0.00110  -0.02117   0.00000  -0.02118  -3.12851
   D98        1.32041  -0.00570  -0.20408   0.00000  -0.20408   1.11633
   D99       -0.88279   0.00830  -0.03516   0.00000  -0.03516  -0.91795
   D100      -2.98323   0.00218  -0.07076   0.00000  -0.07076  -3.05400
   D101      -2.94719  -0.00089  -0.09719   0.00000  -0.09719  -3.04438
   D102       1.13280   0.01311   0.07173   0.00000   0.07173   1.20453
   D103      -0.96765   0.00698   0.03613   0.00000   0.03613  -0.93152
   D104      -0.67101  -0.01606  -0.31724   0.00000  -0.31724  -0.98825
   D105      -2.87421  -0.00206  -0.14832   0.00000  -0.14832  -3.02253
   D106       1.30853  -0.00818  -0.18392   0.00000  -0.18392   1.12461
   D107      -2.85211  -0.00303  -0.90792   0.00000  -0.90792   2.52316
   D108       0.24940  -0.00136  -0.88264   0.00000  -0.88264  -0.63324
   D109      -0.75340  -0.00480  -0.87763   0.00000  -0.87763  -1.63103
   D110       2.34811  -0.00313  -0.85235   0.00000  -0.85235   1.49576
   D111       1.23033   0.00325  -0.86822   0.00000  -0.86822   0.36211
   D112      -1.95134   0.00492  -0.84294   0.00000  -0.84294  -2.79429
   D113      -0.67523  -0.00003  -0.05631   0.00000  -0.05631  -0.73154
   D114       1.47343   0.00097  -0.02348   0.00000  -0.02348   1.44995
   D115      -2.76023   0.00035  -0.03837   0.00000  -0.03837  -2.79861
   D116       2.55984  -0.00056  -0.02905   0.00000  -0.02905   2.53079
   D117      -1.57468   0.00044   0.00379   0.00000   0.00379  -1.57090
   D118       0.47484  -0.00018  -0.01111   0.00000  -0.01111   0.46373
   D119      -3.05912  -0.00211  -0.04674   0.00000  -0.04674  -3.10586
   D120       0.10234  -0.00304  -0.04419   0.00000  -0.04419   0.05815
   D121       0.04366  -0.00055  -0.02224   0.00000  -0.02224   0.02142
   D122      -3.07807  -0.00147  -0.01969   0.00000  -0.01969  -3.09776
         Item               Value     Threshold  Converged?
 Maximum Force            0.092014     0.000450     NO 
 RMS     Force            0.015188     0.000300     NO 
 Maximum Displacement     2.662738     0.001800     NO 
 RMS     Displacement     0.459332     0.001200     NO 
 Predicted change in Energy=-1.119832D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.082219    2.690898    0.404420
      3          6           0       -2.717826    2.310755   -0.097739
      4          6           0       -2.181052    1.102574   -0.510245
      5          7           0       -1.664488    3.229794   -0.224118
      6          6           0       -0.553032    2.590645   -0.685025
      7          7           0       -0.830137    1.283135   -0.872200
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.905020    1.556900    1.457965
     10          6           0        4.021335    0.949862    0.400821
     11          6           0        2.643928    0.873280    0.271207
     12          7           0        4.521623    0.288791   -0.732729
     13          6           0        3.485194   -0.157398   -1.498168
     14          7           0        2.317320    0.180389   -0.914035
     15          1           0       -3.614987    2.621422    2.555798
     16          1           0       -5.086076    3.523556    2.150290
     17          1           0       -3.507951    4.255246    1.862538
     18          1           0       -4.708011    1.791605    0.402613
     19          1           0       -4.552268    3.394965   -0.296720
     20          1           0       -2.672366    0.145588   -0.577521
     21          1           0       -1.722380    4.217416    0.000579
     22          1           0        0.393048    3.075459   -0.867301
     23          1           0        3.521427    3.115212    2.152558
     24          1           0        3.440238    1.601602    3.095308
     25          1           0        4.804522    2.706519    3.299152
     26          1           0        5.521555    0.767264    1.911859
     27          1           0        5.603126    2.262472    0.984300
     28          1           0        1.890911    1.245695    0.945701
     29          1           0        5.505419    0.164284   -0.949003
     30          1           0        3.603283   -0.698049   -2.423675
     31          8           0        0.425224   -0.247939   -3.606910
     32          1           0        0.120232   -1.061244   -4.054190
     33          1           0        0.553581    0.483152   -4.241261
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -2.086334   -3.698336    3.245258
     36          1           0       -3.245056   -2.520607    2.585222
     37          1           0       -3.704843   -4.222514    2.752915
     38          6           0       -2.366746   -3.845635    1.071436
     39          1           0       -3.188711   -3.714471    0.353016
     40          1           0       -2.061552   -4.901796    1.023030
     41          6           0       -1.180069   -2.921472    0.688268
     42          1           0       -0.328719   -3.135377    1.354546
     43          1           0       -1.447852   -1.871518    0.853306
     44          6           0       -0.677592   -3.047010   -0.741359
     45          8           0       -0.244148   -2.029725   -1.411269
     46          7           0       -0.668711   -4.258209   -1.320475
     47          1           0       -0.310625   -4.380277   -2.262463
     48          1           0       -1.035114   -5.072757   -0.841345
     49         30           0        0.420233   -0.167462   -1.541689
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551228   0.000000
     3  C    2.551057   1.502745   0.000000
     4  C    3.723778   2.640799   1.384915   0.000000
     5  N    3.156581   2.555561   1.403611   2.207662   0.000000
     6  C    4.375028   3.694876   2.260437   2.212544   1.362455
     7  N    4.672619   3.766642   2.284548   1.410172   2.214866
     8  C    8.270355   8.483417   7.329881   7.102860   6.482699
     9  C    9.143906   9.119560   7.816412   7.368357   6.984728
    10  C    8.540311   8.288474   6.893248   6.270802   6.157696
    11  C    7.302022   6.968682   5.563349   4.893227   4.935682
    12  N    9.452476   9.004961   7.543286   6.755560   6.868490
    13  C    8.945907   8.306526   6.821322   5.888112   6.294085
    14  N    7.615355   6.999648   5.527883   4.609644   5.062574
    15  H    1.096012   2.202626   2.818275   3.709945   3.449999
    16  H    1.095114   2.179246   3.483265   4.623718   4.175089
    17  H    1.098192   2.214290   2.871939   4.162944   2.967160
    18  H    2.178640   1.095604   2.116768   2.773733   3.424064
    19  H    2.181868   1.099206   2.140160   3.305044   2.893410
    20  H    4.208934   3.070911   2.218154   1.077840   3.263899
    21  H    3.104775   2.839398   2.153121   3.189601   1.014513
    22  H    5.211960   4.668316   3.294621   3.262783   2.161240
    23  H    7.592910   7.813544   6.681262   6.607533   5.705737
    24  H    7.797620   8.063176   6.972818   6.696861   6.303001
    25  H    9.007978   9.346330   8.263245   8.116797   7.384805
    26  H    9.915002   9.909854   8.620223   8.081409   7.890860
    27  H    9.758072   9.712143   8.391149   8.010771   7.430626
    28  H    6.361440   6.169269   4.843921   4.326794   4.236271
    29  H   10.446429  10.006914   8.541296   7.755948   7.831371
    30  H    9.637295   8.862846   7.376944   6.353109   6.929316
    31  O    7.893830   6.711525   5.360966   4.266836   5.282500
    32  H    8.436536   7.184593   5.922707   4.747374   6.022266
    33  H    8.131026   6.924387   5.586682   4.667160   5.348020
    34  C    6.993337   6.693728   6.413590   5.585616   7.407672
    35  H    7.416109   7.271604   6.905330   6.096025   7.759736
    36  H    5.933914   5.711087   5.551424   4.882772   6.592245
    37  H    7.595314   7.311163   7.196113   6.428586   8.280258
    38  C    7.390323   6.790730   6.276254   5.198170   7.227262
    39  H    7.228330   6.467592   6.060385   4.996451   7.132963
    40  H    8.487999   7.881293   7.328555   6.198200   8.236249
    41  C    6.957535   6.324693   5.509874   4.316405   6.237402
    42  H    7.461615   6.995497   6.121872   4.986864   6.692672
    43  H    5.882879   5.287441   4.473112   3.352921   5.218349
    44  C    7.644426   6.769629   5.769094   4.419599   6.374933
    45  O    7.318159   6.349157   5.165676   3.791404   5.575772
    46  N    8.869555   7.932048   6.988937   5.628645   7.633070
    47  H    9.481968   8.446225   7.433072   6.052308   7.993809
    48  H    9.301541   8.432741   7.609253   6.289477   8.349218
    49  Zn   6.596988   5.677115   4.251348   3.073036   4.198024
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349593   0.000000
     8  C    5.692543   6.101930   0.000000
     9  C    5.954105   6.196502   1.543727   0.000000
    10  C    4.979564   5.026771   2.543883   1.505640   0.000000
    11  C    3.752902   3.680283   3.066977   2.643534   1.385610
    12  N    5.572515   5.445136   3.875913   2.560124   1.404364
    13  C    4.951788   4.592282   4.781357   3.700466   2.262660
    14  N    3.755089   3.335309   4.443957   3.770592   2.285739
    15  H    4.458639   4.614929   7.734234   8.656152   8.108727
    16  H    5.427507   5.680488   9.290015  10.206324   9.624421
    17  H    4.241760   4.845918   7.901191   8.844368   8.351786
    18  H    4.368670   4.113587   9.094267   9.673636   8.769835
    19  H    4.097756   4.318016   9.191076   9.792737   8.942693
    20  H    3.237505   2.185099   7.776660   7.971938   6.812462
    21  H    2.117502   3.188705   6.658325   7.288673   6.620224
    22  H    1.078580   2.169937   5.120545   5.298186   4.392125
    23  H    4.992821   5.607296   1.096985   2.196617   2.829705
    24  H    5.587068   5.837691   1.097362   2.197380   2.832438
    25  H    6.677610   7.153711   1.094273   2.172946   3.478441
    26  H    6.853402   6.954214   2.172622   1.099845   2.137110
    27  H    6.386910   6.767020   2.171772   1.099792   2.136693
    28  H    3.231256   3.272654   2.938257   3.073128   2.218810
    29  H    6.531595   6.434049   4.333815   2.844882   2.154452
    30  H    5.577936   5.097782   5.834092   4.674018   3.296688
    31  O    4.189505   3.376205   7.621465   6.998498   5.516217
    32  H    5.014065   4.065019   8.422162   7.754530   6.253820
    33  H    4.279361   3.728971   7.887655   7.250458   5.813093
    34  C    7.298451   6.239306   9.107967   9.367784   8.500785
    35  H    7.572940   6.583809   8.643387   8.926979   8.185364
    36  H    6.638253   5.679265   8.788585   9.182620   8.343632
    37  H    8.256663   7.191493  10.174083  10.450276   9.590602
    38  C    6.913784   5.695891   9.044752   9.067270   8.015865
    39  H    6.912223   5.660397   9.705753   9.721973   8.587377
    40  H    7.831332   6.584957   9.600120   9.509841   8.463484
    41  C    5.715115   4.498470   7.658224   7.594509   6.490335
    42  H    6.082557   4.973235   7.112100   7.029950   6.043322
    43  H    4.803964   3.648394   7.150386   7.244215   6.170651
    44  C    5.639312   4.334806   7.893697   7.562974   6.273712
    45  O    4.687287   3.407202   7.307874   6.900023   5.509623
    46  N    6.879242   5.561790   8.987551   8.520664   7.216882
    47  H    7.151282   5.854654   9.343295   8.734679   7.366772
    48  H    7.680141   6.359272   9.604577   9.193714   7.961318
    49  Zn   3.047666   2.028761   6.041719   5.664333   4.241426
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207998   0.000000
    13  C    2.213756   1.363512   0.000000
    14  N    1.411230   2.214402   1.348793   0.000000
    15  H    6.888351   9.080749   8.635338   7.293193   0.000000
    16  H    8.384979  10.539610  10.016354   8.682000   1.772677
    17  H    7.198308   9.324282   8.925797   7.632012   1.778046
    18  H    7.410236   9.419851   8.633666   7.326995   2.553333
    19  H    7.646350   9.600725   8.869248   7.609587   3.100601
    20  H    5.432574   7.197088   6.233373   5.001142   4.103168
    21  H    5.506462   7.413461   6.964486   5.783881   3.557850
    22  H    3.348470   4.982846   4.517823   3.476555   5.290378
    23  H    3.055445   4.161001   4.902967   4.412149   7.164833
    24  H    3.023262   4.188883   4.918956   4.399503   7.148937
    25  H    4.146973   4.709725   5.740813   5.506220   8.452689
    26  H    3.314169   2.867516   4.077996   4.312450   9.344997
    27  H    3.345924   2.830769   4.062518   4.328426   9.357995
    28  H    1.077344   3.263961   3.237732   2.185251   5.899148
    29  H    3.190567   1.014953   2.118105   3.188331  10.074868
    30  H    3.263714   2.162521   1.078338   2.168955   9.376432
    31  O    4.606471   5.032840   3.717312   3.318895   7.907940
    32  H    5.368471   5.676877   4.321245   4.028575   8.438356
    33  H    4.988398   5.300276   4.065614   3.777945   8.255252
    34  C    7.418308   8.940984   8.245037   7.249966   6.217457
    35  H    7.219420   8.682549   8.128977   7.192802   6.538462
    36  H    7.180060   8.900720   8.219191   7.104942   5.155403
    37  H    8.510751  10.008813   9.289430   8.312552   6.847364
    38  C    6.929313   8.233962   7.379104   6.487792   6.751612
    39  H    7.421174   8.755238   7.785927   6.862341   6.721422
    40  H    7.487208   8.565226   7.722186   6.982503   7.833349
    41  C    5.403428   6.695843   5.846819   4.941725   6.335628
    42  H    5.106818   6.293446   5.617141   4.810643   6.736714
    43  H    4.961393   6.543476   5.727354   4.637924   5.270813
    44  C    5.237027   6.177336   5.123613   4.406293   7.185448
    45  O    4.427092   5.343080   4.173866   3.419497   6.980928
    46  N    6.311831   6.925332   5.839791   5.364953   8.428248
    47  H    6.538251   6.891364   5.729319   5.433602   9.119115
    48  H    7.080147   7.722391   6.710094   6.232146   8.797541
    49  Zn   3.051976   4.205233   3.065287   2.028273   6.391422
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763136   0.000000
    18  H    2.489371   3.105005   0.000000
    19  H    2.507857   2.548152   1.756157   0.000000
    20  H    4.967657   4.851947   2.795333   3.764483   0.000000
    21  H    4.051808   2.580036   3.867839   2.961938   4.220954
    22  H    6.271160   4.905274   5.411263   4.988366   4.250280
    23  H    8.617184   7.127128   8.516919   8.441669   7.391554
    24  H    8.791188   7.539156   8.583745   8.865785   7.278295
    25  H    9.990564   8.576691   9.985755  10.047576   8.802887
    26  H   10.962473   9.679898  10.390915  10.642581   8.586259
    27  H   10.826306   9.367720  10.338260  10.298329   8.683562
    28  H    7.437609   6.248656   6.643699   6.904892   4.934971
    29  H   11.535601  10.289877  10.430206  10.583942   8.186239
    30  H   10.688689   9.668320   9.124905   9.369617   6.595740
    31  O    8.817253   8.103296   6.825402   7.000252   4.350531
    32  H    9.307073   8.742795   7.163363   7.470518   4.619770
    33  H    9.049957   8.245066   7.138765   7.078683   4.893228
    34  C    7.420192   7.858277   6.024365   7.672865   4.813761
    35  H    7.896400   8.197096   6.715152   8.303093   5.452781
    36  H    6.333279   6.819353   5.049672   6.708829   4.176064
    37  H    7.891297   8.526662   6.534516   8.248903   5.589108
    38  C    7.928660   8.219031   6.140628   7.686003   4.329240
    39  H    7.695403   8.117695   5.712058   7.268117   4.004069
    40  H    9.022473   9.308506   7.224284   8.762514   5.330192
    41  C    7.676770   7.635656   5.894156   7.227676   3.638136
    42  H    8.222350   8.061445   6.660295   7.950498   4.471051
    43  H    6.635184   6.542156   4.924453   6.220595   2.759605
    44  C    8.424292   8.253130   6.400402   7.530595   3.768109
    45  O    8.183392   7.801993   6.149700   7.016365   3.365021
    46  N    9.597666   9.522173   7.475642   8.642983   4.894899
    47  H   10.234643  10.090134   8.033167   9.072490   5.375901
    48  H    9.962770  10.021854   7.883976   9.185277   5.475521
    49  Zn   7.587737   6.824935   5.823842   6.242323   3.254502
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.555840   0.000000
    23  H    5.774373   4.348320   0.000000
    24  H    6.562961   5.211516   1.785044   0.000000
    25  H    7.467520   6.079191   1.768627   1.767389   0.000000
    26  H    8.248099   6.273203   3.093753   2.535459   2.489865
    27  H    7.645427   5.588765   2.534850   3.093734   2.488672
    28  H    4.772866   2.979700   2.758656   2.673555   4.020183
    29  H    8.340903   5.883702   4.718462   4.763120   5.000104
    30  H    7.642087   5.193003   5.957313   5.981150   6.766447
    31  O    6.129076   4.307141   7.353144   7.578314   8.694870
    32  H    6.906564   5.229054   8.217946   8.320368   9.497908
    33  H    6.092449   4.257867   7.524412   7.962975   8.937097
    34  C    8.242245   8.120720   9.247770   8.175232   9.941303
    35  H    8.562682   8.303299   8.891873   7.658644   9.407921
    36  H    7.375626   7.514763   8.816742   7.870575   9.624357
    37  H    9.096039   9.119160  10.316086   9.224410  10.987228
    38  C    8.159333   7.699136   9.181111   8.215200   9.965969
    39  H    8.073981   7.773115   9.742119   8.928817  10.667737
    40  H    9.182618   8.557746   9.834527   8.766882  10.498104
    41  C    7.192408   6.392001   7.790364   6.899223   8.620112
    42  H    7.605201   6.635664   7.384464   6.298751   8.016197
    43  H    6.154480   5.551755   7.158859   6.401762   8.126055
    44  C    7.376580   6.216651   7.998718   7.299735   8.915290
    45  O    6.573070   5.173473   7.304163   6.860792   8.373120
    46  N    8.642431   7.423973   9.164418   8.409518   9.990229
    47  H    9.001930   7.617718   9.505756   8.863271  10.359487
    48  H    9.353528   8.272469   9.837091   8.948357  10.571764
    49  Zn   5.118255   3.312412   5.834451   5.809627   7.135510
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761439   0.000000
    28  H    3.787338   3.849139   0.000000
    29  H    2.923761   2.854751   4.221850   0.000000
    30  H    4.962234   4.937444   4.250066   2.556637   0.000000
    31  O    7.580240   7.361524   5.010534   5.748285   3.420922
    32  H    8.252967   8.154483   5.784132   6.335956   3.862918
    33  H    7.913430   7.481335   5.410592   5.954942   3.741596
    34  C    9.463066  10.393556   6.940322   9.796509   8.623956
    35  H    8.921856   9.988542   6.749065   9.494544   8.573813
    36  H    9.387065  10.184848   6.576565   9.811737   8.678163
    37  H   10.522912  11.481347   8.029931  10.852516   9.624326
    38  C    9.176625  10.041685   6.638154   9.062704   7.600286
    39  H    9.918905  10.649825   7.124400   9.608740   7.933473
    40  H    9.509563  10.491689   7.308871   9.317357   7.851218
    41  C    7.746981   8.542403   5.182901   7.543095   6.124398
    42  H    7.054567   8.028739   4.928255   7.087402   5.972953
    43  H    7.527041   8.174554   4.568686   7.465975   6.134297
    44  C    7.747107   8.403327   5.279270   6.970304   5.164658
    45  O    7.218702   7.638869   4.565321   6.171294   4.195361
    46  N    8.603648   9.336338   6.479211   7.603704   5.669367
    47  H    8.828163   9.467842   6.840368   7.496971   5.376195
    48  H    9.201950  10.060059   7.188740   8.379544   6.569366
    49  Zn   6.230906   6.256803   3.216678   5.130346   3.345330
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.977008   0.000000
    33  H    0.976407   1.614914   0.000000
    34  C    7.687403   7.623827   8.571684   0.000000
    35  H    8.072507   8.068775   8.972289   1.098400   0.000000
    36  H    7.548409   7.585295   8.369772   1.098191   1.779137
    37  H    8.561663   8.423865   9.444362   1.094783   1.771083
    38  C    6.528816   6.341131   7.449259   1.543528   2.196777
    39  H    6.384229   6.116550   7.261692   2.173422   3.095248
    40  H    7.019886   6.729650   7.971785   2.159624   2.527297
    41  C    5.307852   5.257579   6.236767   2.560278   2.821885
    42  H    5.789799   5.810164   6.721998   2.824744   2.642144
    43  H    5.102740   5.215261   5.958592   2.752020   3.076744
    44  C    4.154802   3.943936   5.121244   3.948339   4.278072
    45  O    2.905798   2.838267   3.867788   4.953350   5.278367
    46  N    4.744127   4.279744   5.701359   4.467628   4.813422
    47  H    4.407407   3.796301   5.321225   5.471616   5.826936
    48  H    5.749766   5.267773   6.704589   4.106054   4.437840
    49  Zn   2.066795   2.683563   2.780067   6.216981   6.454828
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.770879   0.000000
    38  C    2.195148   2.181722   0.000000
    39  H    2.532041   2.506795   1.099526   0.000000
    40  H    3.084021   2.480792   1.100438   1.768940   0.000000
    41  C    2.832543   3.511405   1.552127   2.185380   2.193345
    42  H    3.224520   3.812547   2.176734   3.085120   2.496568
    43  H    2.578913   3.772228   2.188397   2.584058   3.096453
    44  C    4.234987   4.770326   2.603320   2.819376   2.910095
    45  O    5.021788   5.841675   3.737215   3.823810   4.180618
    46  N    4.991121   5.080539   2.962226   3.073536   2.801112
    47  H    5.964002   6.058022   3.953273   3.945556   3.759282
    48  H    4.810268   4.557310   2.633972   2.812369   2.135111
    49  Zn   6.000252   7.204396   5.303266   5.403300   5.928825
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.102033   0.000000
    43  H    1.096061   1.760977   0.000000
    44  C    1.520551   2.126579   2.125568   0.000000
    45  O    2.465606   2.979823   2.569481   1.292873   0.000000
    46  N    2.466455   2.920973   3.320945   1.342557   2.270383
    47  H    3.404535   3.825292   4.158747   2.055730   2.500809
    48  H    2.643625   3.012369   3.645563   2.059484   3.195385
    49  Zn   3.888218   4.213979   3.482750   3.183950   1.981523
                   46         47         48         49
    46  N    0.000000
    47  H    1.015120   0.000000
    48  H    1.013561   1.738963   0.000000
    49  Zn   4.238979   4.336067   5.164343   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.341956   -4.512954    1.036996
      2          6           0        3.428144   -3.651329   -0.250047
      3          6           0        2.174979   -2.869468   -0.526656
      4          6           0        1.935268   -1.512066   -0.660774
      5          7           0        0.918328   -3.471232   -0.696453
      6          6           0       -0.022746   -2.510537   -0.914920
      7          7           0        0.562599   -1.294584   -0.899659
      8          6           0       -4.249092   -1.759473    2.823922
      9          6           0       -4.899872   -0.660921    1.956304
     10          6           0       -3.959392   -0.083940    0.931833
     11          6           0       -2.617958   -0.310187    0.668623
     12          7           0       -4.346618    0.885581   -0.007488
     13          6           0       -3.280978    1.216235   -0.791225
     14          7           0       -2.201822    0.504914   -0.405626
     15          1           0        3.128449   -3.897211    1.918198
     16          1           0        4.296606   -5.022972    1.203735
     17          1           0        2.570291   -5.291089    0.965828
     18          1           0        4.258938   -2.942462   -0.162657
     19          1           0        3.661037   -4.294676   -1.110348
     20          1           0        2.646647   -0.703752   -0.612744
     21          1           0        0.739429   -4.469007   -0.655501
     22          1           0       -1.069904   -2.713300   -1.075175
     23          1           0       -3.912987   -2.606478    2.213192
     24          1           0       -3.394532   -1.369883    3.391505
     25          1           0       -4.977732   -2.140091    3.546174
     26          1           0       -5.268078    0.146901    2.605539
     27          1           0       -5.781320   -1.075069    1.445350
     28          1           0       -1.942540   -0.974441    1.181700
     29          1           0       -5.278816    1.278345   -0.090401
     30          1           0       -3.316475    1.940258   -1.589562
     31          8           0       -0.434404    0.995109   -3.171672
     32          1           0        0.037165    1.785128   -3.500366
     33          1           0       -0.782063    0.453945   -3.906278
     34          6           0        3.968225    2.163790    3.020840
     35          1           0        3.287224    2.343053    3.863802
     36          1           0        4.068430    1.078518    2.886050
     37          1           0        4.951663    2.557197    3.297658
     38          6           0        3.459713    2.843693    1.731799
     39          1           0        4.175717    2.666118    0.916469
     40          1           0        3.428032    3.930391    1.902231
     41          6           0        2.057001    2.318855    1.324314
     42          1           0        1.330215    2.592341    2.106276
     43          1           0        2.061382    1.223997    1.273169
     44          6           0        1.514302    2.837247    0.001883
     45          8           0        0.797694    2.102542   -0.784375
     46          7           0        1.774779    4.105819   -0.352144
     47          1           0        1.401028    4.491208   -1.213686
     48          1           0        2.363682    4.700784    0.219272
     49         30           0       -0.321199    0.512129   -1.165294
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1997134      0.1579304      0.1204458
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.6645669207 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47361.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Lowest energy guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000001   -0.000001    0.000001 Ang=   0.00 deg.
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999611   -0.017932    0.006597   -0.020326 Ang=  -3.20 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09167726     A.U. after    4 cycles
            NFock=  4  Conv=0.32D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47361.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000152279   -0.000443574    0.000100499
      3        6          -0.000012708    0.000488116   -0.000575384
      4        6           0.000281527    0.000000346    0.000040363
      5        7           0.000049470   -0.000134845    0.000451007
      6        6           0.000540605    0.000131830   -0.000209091
      7        7          -0.001008785   -0.000673468   -0.000076530
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000055687    0.000328971   -0.000297879
     10        6          -0.000440420   -0.000389170    0.000424521
     11        6           0.000378334   -0.000333641    0.000238590
     12        7           0.000070492    0.000084181   -0.000308528
     13        6           0.000052128   -0.000427983    0.000312280
     14        7          -0.000074022    0.000841121   -0.000434925
     15        1          -0.000000046   -0.000088360   -0.000001878
     16        1           0.000155064   -0.000075081    0.000010543
     17        1           0.000097723   -0.000125906   -0.000229994
     18        1          -0.000047363    0.000168123   -0.000002356
     19        1           0.000089023    0.000123970    0.000207759
     20        1          -0.000058417    0.000035097   -0.000051410
     21        1          -0.000124557    0.000016258   -0.000011285
     22        1          -0.000025608    0.000002106   -0.000042879
     23        1          -0.000042650    0.000047781    0.000050523
     24        1           0.000107242    0.000195407   -0.000118652
     25        1          -0.000028156    0.000115532    0.000068115
     26        1          -0.000112489    0.000093706   -0.000053931
     27        1           0.000023895   -0.000113880    0.000051765
     28        1          -0.000020650    0.000051616   -0.000066671
     29        1          -0.000002726    0.000042641    0.000025043
     30        1           0.000027927    0.000042166   -0.000009988
     31        8          -0.000485763    0.000108345   -0.000161832
     32        1           0.000066139   -0.000073551    0.000004897
     33        1           0.000150941    0.000034055   -0.000065783
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000602548    0.000116337   -0.000337402
     36        1           0.000085055   -0.000284266    0.000125818
     37        1          -0.000114822   -0.000071105    0.000091071
     38        6          -0.001327009   -0.000301884   -0.000445257
     39        1           0.000518597    0.000044327    0.000163740
     40        1           0.000268537    0.000081253    0.000105555
     41        6           0.001431300    0.000181568   -0.000708784
     42        1          -0.000174842    0.000358013   -0.000115334
     43        1          -0.000561151    0.000028242   -0.000006819
     44        6          -0.000375119   -0.001033946   -0.000001834
     45        8           0.000475333    0.000613366    0.001086593
     46        7          -0.000656726    0.000227563   -0.000023378
     47        1          -0.000096472    0.000047495   -0.000039047
     48        1           0.000113945   -0.000276832    0.000220261
     49       30           0.000860050   -0.000070609    0.000402216
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001431300 RMS     0.000336267

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001207874 RMS     0.000207499
 Search for a local minimum.
 Step number  96 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points   47   46   63   96
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00001   0.00064   0.00104   0.00165   0.00213
     Eigenvalues ---    0.00232   0.00242   0.00248   0.00368   0.00614
     Eigenvalues ---    0.00807   0.00902   0.01282   0.01343   0.01542
     Eigenvalues ---    0.01904   0.01928   0.02006   0.02040   0.02119
     Eigenvalues ---    0.02260   0.02299   0.02415   0.02445   0.03134
     Eigenvalues ---    0.03260   0.03463   0.03585   0.03746   0.03977
     Eigenvalues ---    0.04051   0.04118   0.04343   0.04421   0.04597
     Eigenvalues ---    0.04675   0.04891   0.05279   0.05330   0.05346
     Eigenvalues ---    0.05383   0.05477   0.05539   0.05578   0.05605
     Eigenvalues ---    0.05848   0.06500   0.08569   0.09518   0.09540
     Eigenvalues ---    0.09753   0.10414   0.11202   0.11684   0.11956
     Eigenvalues ---    0.12405   0.12764   0.13057   0.13242   0.13528
     Eigenvalues ---    0.14472   0.15244   0.15391   0.15673   0.15827
     Eigenvalues ---    0.15891   0.15968   0.15985   0.15999   0.16008
     Eigenvalues ---    0.16018   0.16021   0.16033   0.16069   0.16083
     Eigenvalues ---    0.16117   0.16160   0.16256   0.16423   0.16477
     Eigenvalues ---    0.16549   0.19624   0.21183   0.21440   0.22349
     Eigenvalues ---    0.22925   0.23334   0.23704   0.24000   0.24767
     Eigenvalues ---    0.24963   0.25383   0.25950   0.26613   0.27749
     Eigenvalues ---    0.27955   0.28615   0.31923   0.32290   0.32498
     Eigenvalues ---    0.32761   0.33249   0.33601   0.33778   0.33914
     Eigenvalues ---    0.33943   0.33987   0.34047   0.34111   0.34163
     Eigenvalues ---    0.34174   0.34195   0.34237   0.34438   0.35234
     Eigenvalues ---    0.36233   0.36313   0.36436   0.36865   0.38909
     Eigenvalues ---    0.39523   0.40232   0.42682   0.43132   0.44873
     Eigenvalues ---    0.45132   0.45137   0.45296   0.45825   0.46968
     Eigenvalues ---    0.50836   0.51113   0.51538   0.51981   0.53383
     Eigenvalues ---    0.54114   0.56376   0.701911000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 RFO step:  Lambda=-4.89582882D-04 EMin= 6.58587411D-06
 Quartic linear search produced a step of -0.02294.
 Iteration  1 RMS(Cart)=  0.08866411 RMS(Int)=  0.02327489
 Iteration  2 RMS(Cart)=  0.06482460 RMS(Int)=  0.00295681
 Iteration  3 RMS(Cart)=  0.00387615 RMS(Int)=  0.00033690
 Iteration  4 RMS(Cart)=  0.00000680 RMS(Int)=  0.00033689
 New curvilinear step failed, DQL= 7.12D-05 SP=-4.31D-05.
 ITry= 1 IFail=1 DXMaxC= 8.50D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08725779 RMS(Int)=  0.01841427
 Iteration  2 RMS(Cart)=  0.05006018 RMS(Int)=  0.00176413
 Iteration  3 RMS(Cart)=  0.00235476 RMS(Int)=  0.00027420
 New curvilinear step failed, DQL= 4.70D-05 SP=-1.12D-02.
 ITry= 2 IFail=1 DXMaxC= 7.73D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08604894 RMS(Int)=  0.01373501
 Iteration  2 RMS(Cart)=  0.03540779 RMS(Int)=  0.00088972
 Iteration  3 RMS(Cart)=  0.00122704 RMS(Int)=  0.00021774
 New curvilinear step failed, DQL= 2.25D-05 SP=-2.02D-02.
 ITry= 3 IFail=1 DXMaxC= 6.94D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08504915 RMS(Int)=  0.00950648
 Iteration  2 RMS(Cart)=  0.02109584 RMS(Int)=  0.00033956
 Iteration  3 RMS(Cart)=  0.00049001 RMS(Int)=  0.00016756
 New curvilinear step failed, DQL= 1.78D-05 SP=-6.67D-03.
 ITry= 4 IFail=1 DXMaxC= 6.13D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08331410 RMS(Int)=  0.00656049
 Iteration  2 RMS(Cart)=  0.00927648 RMS(Int)=  0.00013201
 Iteration  3 RMS(Cart)=  0.00012920 RMS(Int)=  0.00012373
 New curvilinear step failed, DQL= 3.26D-05 SP=-4.20D-04.
 ITry= 5 IFail=1 DXMaxC= 5.30D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07199433 RMS(Int)=  0.00465565
 Iteration  2 RMS(Cart)=  0.00587596 RMS(Int)=  0.00008758
 Iteration  3 RMS(Cart)=  0.00004727 RMS(Int)=  0.00008637
 Iteration  4 RMS(Cart)=  0.00000718 RMS(Int)=  0.00008640
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00008640
 ITry= 6 IFail=0 DXMaxC= 4.45D-01 DCOld= 1.00D+10 DXMaxT= 1.58D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622   0.00039   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075  -0.00034   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363  -0.00021   0.00000   0.00000   0.00000   3.45363
    X8        7.77057  -0.00012   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00040   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353  -0.00001   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844  -0.00103   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215  -0.00033   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00000   0.00000   0.00000   0.00000   4.72044
    R1        2.93140   0.00001   0.00000  -0.00036  -0.00016   2.93123
    R2        2.07116   0.00005   0.00000  -0.00010  -0.00005   2.07112
    R3        2.06947  -0.00016   0.00000  -0.00031  -0.00014   2.06933
    R4        2.07528  -0.00007   0.00000  -0.00026  -0.00016   2.07512
    R5        2.83978   0.00030   0.00000   0.00017   0.00007   2.83984
    R6        2.07039  -0.00011   0.00000  -0.00029  -0.00015   2.07024
    R7        2.07720  -0.00009   0.00000  -0.00046  -0.00023   2.07697
    R8        2.61711   0.00029   0.00000  -0.00010  -0.00001   2.61710
    R9        2.65244  -0.00008   0.00000  -0.00040  -0.00023   2.65221
   R10        2.66484  -0.00005   0.00000  -0.00006  -0.00002   2.66482
   R11        2.03682   0.00000   0.00000  -0.00016  -0.00008   2.03674
   R12        2.57467   0.00018   0.00000   0.00025   0.00008   2.57475
   R13        1.91715   0.00002   0.00000  -0.00016  -0.00008   1.91707
   R14        2.55036   0.00022   0.00000  -0.00050  -0.00025   2.55011
   R15        2.03822  -0.00001   0.00000  -0.00005  -0.00002   2.03820
   R16        3.83380   0.00015   0.00000  -0.00048  -0.00024   3.83356
   R17        2.91722  -0.00010   0.00000   0.00007   0.00005   2.91727
   R18        2.07300   0.00004   0.00000   0.00006   0.00000   2.07300
   R19        2.07371  -0.00025   0.00000  -0.00023  -0.00004   2.07368
   R20        2.06788   0.00007   0.00000  -0.00012  -0.00012   2.06776
   R21        2.84525  -0.00009   0.00000  -0.00013  -0.00001   2.84523
   R22        2.07841  -0.00015   0.00000  -0.00034  -0.00017   2.07823
   R23        2.07831  -0.00008   0.00000  -0.00010  -0.00005   2.07826
   R24        2.61842  -0.00029   0.00000   0.00013   0.00013   2.61856
   R25        2.65386   0.00010   0.00000  -0.00026  -0.00014   2.65372
   R26        2.66684   0.00003   0.00000  -0.00005   0.00004   2.66688
   R27        2.03588  -0.00001   0.00000  -0.00004  -0.00002   2.03587
   R28        2.57666  -0.00015   0.00000  -0.00008  -0.00007   2.57660
   R29        1.91798  -0.00001   0.00000   0.00001   0.00000   1.91799
   R30        2.54885   0.00003   0.00000  -0.00006  -0.00003   2.54881
   R31        2.03776  -0.00001   0.00000  -0.00013  -0.00006   2.03770
   R32        3.83288  -0.00001   0.00000  -0.00090  -0.00039   3.83249
   R33        1.84628   0.00004   0.00000  -0.00006  -0.00003   1.84625
   R34        1.84514   0.00009   0.00000  -0.00002  -0.00001   1.84513
   R35        3.90568   0.00022   0.00000   0.00088   0.00044   3.90612
   R36        2.07568  -0.00068   0.00000  -0.00979  -0.00484   2.07083
   R37        2.07528  -0.00029   0.00000  -0.00793  -0.00392   2.07136
   R38        2.06884   0.00015   0.00000  -0.00505  -0.00264   2.06620
   R39        2.91685  -0.00023   0.00000   0.00015   0.00009   2.91694
   R40        2.07780  -0.00049   0.00000  -0.00807  -0.00404   2.07377
   R41        2.07953  -0.00001   0.00000  -0.00459  -0.00230   2.07723
   R42        2.93310   0.00008   0.00000  -0.00899  -0.00438   2.92872
   R43        2.08254  -0.00027   0.00000  -0.00092  -0.00046   2.08208
   R44        2.07125   0.00016   0.00000  -0.00119  -0.00059   2.07066
   R45        2.87343  -0.00121   0.00000   0.00138   0.00071   2.87414
   R46        2.44318   0.00009   0.00000   0.00116   0.00069   2.44386
   R47        2.53706  -0.00007   0.00000  -0.00270  -0.00135   2.53571
   R48        3.74454  -0.00005   0.00000  -0.00080  -0.00028   3.74426
   R49        1.91830   0.00000   0.00000   0.00004   0.00002   1.91832
   R50        1.91535   0.00029   0.00000  -0.00010  -0.00005   1.91530
    A1        1.94534  -0.00005   0.00000  -0.00030  -0.00016   1.94519
    A2        1.91407   0.00014   0.00000   0.00166   0.00081   1.91489
    A3        1.95934  -0.00036   0.00000  -0.00256  -0.00127   1.95807
    A4        1.88498  -0.00002   0.00000   0.00115   0.00056   1.88554
    A5        1.88946   0.00016   0.00000  -0.00074  -0.00035   1.88910
    A6        1.86755   0.00015   0.00000   0.00095   0.00048   1.86803
    A7        1.97728  -0.00010   0.00000  -0.00283  -0.00147   1.97581
    A8        1.91275   0.00001   0.00000   0.00097   0.00052   1.91328
    A9        1.91351  -0.00014   0.00000  -0.00056  -0.00028   1.91323
   A10        1.88642   0.00016   0.00000   0.00236   0.00120   1.88761
   A11        1.91467   0.00006   0.00000   0.00139   0.00071   1.91538
   A12        1.85506   0.00002   0.00000  -0.00120  -0.00060   1.85445
   A13        2.30786   0.00011   0.00000   0.00061   0.00037   2.30823
   A14        2.14815  -0.00009   0.00000  -0.00052  -0.00035   2.14781
   A15        1.82712  -0.00002   0.00000  -0.00015  -0.00006   1.82706
   A16        1.91352   0.00001   0.00000   0.00004  -0.00001   1.91350
   A17        2.23507  -0.00005   0.00000   0.00007   0.00005   2.23512
   A18        2.13453   0.00004   0.00000  -0.00010  -0.00003   2.13449
   A19        1.91293   0.00006   0.00000   0.00019   0.00009   1.91302
   A20        2.18297  -0.00014   0.00000  -0.00074  -0.00037   2.18260
   A21        2.18727   0.00008   0.00000   0.00056   0.00028   2.18755
   A22        1.91124  -0.00007   0.00000  -0.00020  -0.00008   1.91116
   A23        2.16743   0.00004   0.00000   0.00012   0.00005   2.16749
   A24        2.20451   0.00004   0.00000   0.00008   0.00003   2.20454
   A25        1.85996   0.00002   0.00000   0.00011   0.00005   1.86001
   A26        2.19392   0.00078   0.00000  -0.00126  -0.00049   2.19343
   A27        2.22931  -0.00080   0.00000   0.00116   0.00043   2.22974
   A28        1.94520   0.00006   0.00000  -0.00013  -0.00005   1.94515
   A29        1.94587   0.00003   0.00000  -0.00034  -0.00022   1.94565
   A30        1.91534   0.00013   0.00000   0.00049   0.00027   1.91562
   A31        1.90020  -0.00007   0.00000  -0.00056  -0.00031   1.89989
   A32        1.87854  -0.00011   0.00000  -0.00020  -0.00004   1.87850
   A33        1.87616  -0.00005   0.00000   0.00077   0.00037   1.87654
   A34        1.97338   0.00018   0.00000   0.00003   0.00015   1.97353
   A35        1.90927  -0.00006   0.00000  -0.00057  -0.00028   1.90899
   A36        1.90817  -0.00002   0.00000   0.00062   0.00022   1.90838
   A37        1.90636  -0.00008   0.00000   0.00006  -0.00001   1.90635
   A38        1.90585  -0.00004   0.00000   0.00015   0.00004   1.90589
   A39        1.85721   0.00000   0.00000  -0.00030  -0.00014   1.85708
   A40        2.30690   0.00020   0.00000   0.00018   0.00021   2.30711
   A41        2.15009  -0.00025   0.00000  -0.00023  -0.00023   2.14986
   A42        1.82617   0.00005   0.00000   0.00011   0.00004   1.82621
   A43        1.91321   0.00000   0.00000  -0.00014  -0.00009   1.91313
   A44        2.23591   0.00004   0.00000   0.00010   0.00006   2.23597
   A45        2.13385  -0.00004   0.00000   0.00007   0.00004   2.13390
   A46        1.91386  -0.00004   0.00000  -0.00003   0.00001   1.91387
   A47        2.18345  -0.00002   0.00000   0.00003   0.00000   2.18346
   A48        2.18587   0.00006   0.00000   0.00000  -0.00001   2.18586
   A49        1.91037  -0.00001   0.00000   0.00005   0.00005   1.91042
   A50        2.16837  -0.00003   0.00000  -0.00010  -0.00007   2.16830
   A51        2.20444   0.00003   0.00000   0.00005   0.00001   2.20445
   A52        1.86115  -0.00001   0.00000   0.00002  -0.00001   1.86115
   A53        2.16587   0.00011   0.00000  -0.00020   0.00004   2.16591
   A54        2.25608  -0.00010   0.00000   0.00020  -0.00002   2.25606
   A55        1.94648   0.00001   0.00000   0.00082   0.00040   1.94688
   A56        2.08187  -0.00003   0.00000   0.00090   0.00044   2.08231
   A57        2.23998   0.00004   0.00000   0.00089   0.00043   2.24042
   A58        1.88815  -0.00017   0.00000  -0.00058  -0.00036   1.88779
   A59        1.87994  -0.00012   0.00000   0.00470   0.00238   1.88232
   A60        1.94418   0.00020   0.00000   0.00662   0.00327   1.94745
   A61        1.87988  -0.00010   0.00000  -0.00509  -0.00250   1.87738
   A62        1.94213   0.00016   0.00000  -0.00651  -0.00329   1.93885
   A63        1.92711   0.00001   0.00000   0.00080   0.00045   1.92756
   A64        1.91091   0.00028   0.00000  -0.00956  -0.00488   1.90603
   A65        1.89139   0.00010   0.00000  -0.00897  -0.00458   1.88681
   A66        1.94769  -0.00034   0.00000   0.00077   0.00067   1.94837
   A67        1.86824   0.00004   0.00000   0.00654   0.00329   1.87153
   A68        1.91688  -0.00003   0.00000   0.00651   0.00318   1.92007
   A69        1.92683  -0.00002   0.00000   0.00464   0.00225   1.92908
   A70        1.90267   0.00021   0.00000   0.00682   0.00352   1.90619
   A71        1.92454  -0.00014   0.00000   0.01199   0.00608   1.93061
   A72        2.02150  -0.00052   0.00000   0.02451   0.01190   2.03340
   A73        1.85838  -0.00002   0.00000  -0.02008  -0.01013   1.84826
   A74        1.87248   0.00022   0.00000  -0.01941  -0.00964   1.86284
   A75        1.87695   0.00029   0.00000  -0.00847  -0.00422   1.87273
   A76        2.13294  -0.00106   0.00000  -0.00843  -0.00371   2.12923
   A77        2.07399   0.00006   0.00000   0.00622   0.00286   2.07685
   A78        2.07616   0.00100   0.00000   0.00214   0.00081   2.07698
   A79        2.10726  -0.00004   0.00000  -0.00116  -0.00058   2.10668
   A80        2.11615   0.00003   0.00000  -0.00094  -0.00047   2.11568
   A81        2.05957   0.00001   0.00000   0.00216   0.00108   2.06065
   A82        1.93020   0.00008   0.00000   0.00046   0.00005   1.93025
   A83        1.93808  -0.00013   0.00000   0.01101   0.00557   1.94364
   A84        2.03043  -0.00017   0.00000  -0.01728  -0.00854   2.02188
   A85        1.88982   0.00005   0.00000  -0.00820  -0.00410   1.88572
   A86        2.04251   0.00015   0.00000   0.01605   0.00823   2.05074
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   A88        2.80991   0.00058   0.00000   0.02107   0.01113   2.82105
   A89        3.57976  -0.00005   0.00000   0.03659   0.01778   3.59754
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   D12       -0.01272  -0.00008   0.00000   0.00065   0.00033  -0.01238
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   D15        1.12529  -0.00010   0.00000   0.00875   0.00438   1.12967
   D16       -3.12595   0.00009   0.00000   0.00929   0.00466  -3.12130
   D17        0.02872   0.00006   0.00000   0.00776   0.00389   0.03260
   D18        0.00521  -0.00003   0.00000   0.00172   0.00087   0.00608
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   D20        3.12762   0.00000   0.00000  -0.00644  -0.00323   3.12439
   D21       -0.00673  -0.00009   0.00000  -0.00766  -0.00383  -0.01056
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   D37        1.62923  -0.00015   0.00000  -0.01922  -0.00961   1.61961
   D38       -0.16983   0.00002   0.00000  -0.01515  -0.00744  -0.17727
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   D41        2.97287  -0.00002   0.00000  -0.02607  -0.01290   2.95996
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   D45        1.06593  -0.00005   0.00000  -0.00208  -0.00103   1.06490
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   D50       -1.01341   0.00006   0.00000  -0.00035  -0.00021  -1.01362
   D51       -0.06012   0.00007   0.00000   0.00263   0.00125  -0.05887
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   D79       -1.88648   0.00004   0.00000   0.01813   0.00886  -1.87762
   D80       -2.63300  -0.00010   0.00000   0.00751   0.00378  -2.62922
   D81       -0.50588  -0.00018   0.00000   0.01610   0.00804  -0.49783
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   D83       -2.05405   0.00005   0.00000   0.01195   0.00590  -2.04816
   D84        2.10685  -0.00001   0.00000   0.00986   0.00505   2.11190
   D85        0.02548  -0.00018   0.00000  -0.00501  -0.00254   0.02294
   D86        0.88653   0.00016   0.00000   0.02950   0.01467   0.90120
   D87       -1.23575   0.00011   0.00000   0.02741   0.01382  -1.22192
   D88        2.96606  -0.00006   0.00000   0.01254   0.00623   2.97230
   D89        3.11676   0.00009   0.00000   0.02282   0.01145   3.12821
   D90        1.08470  -0.00017   0.00000   0.02526   0.01273   1.09743
   D91       -1.04049   0.00001   0.00000   0.02500   0.01257  -1.02792
   D92       -1.05787   0.00011   0.00000   0.02214   0.01097  -1.04690
   D93       -3.08993  -0.00014   0.00000   0.02459   0.01225  -3.07768
   D94        1.06806   0.00004   0.00000   0.02433   0.01209   1.08015
   D95        1.02874   0.00011   0.00000   0.01207   0.00601   1.03476
   D96       -1.00331  -0.00015   0.00000   0.01452   0.00729  -0.99602
   D97       -3.12851   0.00003   0.00000   0.01425   0.00713  -3.12138
   D98        1.11633  -0.00009   0.00000   0.06587   0.03295   1.14928
   D99       -0.91795  -0.00011   0.00000   0.07932   0.03967  -0.87829
   D100      -3.05400   0.00000   0.00000   0.06272   0.03135  -3.02265
   D101      -3.04438   0.00002   0.00000   0.05875   0.02940  -3.01497
   D102       1.20453  -0.00001   0.00000   0.07221   0.03612   1.24065
   D103      -0.93152   0.00010   0.00000   0.05560   0.02780  -0.90371
   D104      -0.98825   0.00003   0.00000   0.07355   0.03677  -0.95148
   D105      -3.02253   0.00001   0.00000   0.08700   0.04349  -2.97905
   D106       1.12461   0.00012   0.00000   0.07040   0.03517   1.15978
   D107       2.52316   0.00013   0.00000   0.34524   0.17263   2.69579
   D108      -0.63324   0.00011   0.00000   0.33979   0.16992  -0.46331
   D109      -1.63103   0.00021   0.00000   0.35563   0.17774  -1.45329
   D110       1.49576   0.00020   0.00000   0.35019   0.17503   1.67079
   D111       0.36211   0.00044   0.00000   0.31891   0.15952   0.52163
   D112      -2.79429   0.00043   0.00000   0.31347   0.15681  -2.63748
   D113      -0.73154  -0.00005   0.00000   0.01798   0.00905  -0.72249
   D114       1.44995   0.00019   0.00000   0.01690   0.00864   1.45859
   D115      -2.79861   0.00028   0.00000   0.02034   0.01021  -2.78840
   D116       2.53079  -0.00029   0.00000   0.00070   0.00033   2.53112
   D117      -1.57090  -0.00005   0.00000  -0.00039  -0.00009  -1.57099
   D118       0.46373   0.00004   0.00000   0.00305   0.00148   0.46522
   D119      -3.10586  -0.00007   0.00000   0.01119   0.00559  -3.10027
   D120       0.05815  -0.00018   0.00000   0.00805   0.00402   0.06217
   D121       0.02142  -0.00011   0.00000   0.00583   0.00292   0.02434
   D122      -3.09776  -0.00021   0.00000   0.00269   0.00135  -3.09641
         Item               Value     Threshold  Converged?
 Maximum Force            0.001212     0.000450     NO 
 RMS     Force            0.000195     0.000300     YES
 Maximum Displacement     0.445117     0.001800     NO 
 RMS     Displacement     0.073310     0.001200     NO 
 Predicted change in Energy=-2.617783D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.081708    2.712244    0.395442
      3          6           0       -2.717011    2.333662   -0.107179
      4          6           0       -2.183613    1.129800   -0.536336
      5          7           0       -1.657952    3.248852   -0.210159
      6          6           0       -0.546500    2.611680   -0.673932
      7          7           0       -0.828818    1.308939   -0.884185
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.904868    1.563698    1.453361
     10          6           0        4.021154    0.961987    0.393209
     11          6           0        2.643704    0.886073    0.262904
     12          7           0        4.521702    0.311121   -0.746024
     13          6           0        3.485500   -0.129140   -1.515132
     14          7           0        2.317456    0.203567   -0.928472
     15          1           0       -3.621829    2.607659    2.546773
     16          1           0       -5.085200    3.526878    2.150583
     17          1           0       -3.500370    4.250010    1.877257
     18          1           0       -4.712413    1.816651    0.378014
     19          1           0       -4.546335    3.429173   -0.296020
     20          1           0       -2.679435    0.176812   -0.623636
     21          1           0       -1.712680    4.232810    0.030638
     22          1           0        0.403418    3.094395   -0.841111
     23          1           0        3.520988    3.117389    2.157616
     24          1           0        3.440336    1.598194    3.090977
     25          1           0        4.804384    2.702436    3.301504
     26          1           0        5.521958    0.771986    1.902639
     27          1           0        5.602505    2.272146    0.983369
     28          1           0        1.890515    1.252698    0.940355
     29          1           0        5.505553    0.188619   -0.963199
     30          1           0        3.603899   -0.662618   -2.444715
     31          8           0        0.437199   -0.217228   -3.624791
     32          1           0        0.129101   -1.027526   -4.075356
     33          1           0        0.581023    0.512334   -4.257574
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -2.090404   -3.504152    3.258497
     36          1           0       -3.395620   -2.585920    2.481049
     37          1           0       -3.601732   -4.308797    2.812089
     38          6           0       -2.304139   -3.898923    1.107617
     39          1           0       -3.124808   -3.950017    0.380874
     40          1           0       -1.855809   -4.901005    1.163469
     41          6           0       -1.252311   -2.857832    0.647507
     42          1           0       -0.375743   -2.909476    1.313017
     43          1           0       -1.646511   -1.840476    0.748769
     44          6           0       -0.731724   -3.001716   -0.774290
     45          8           0       -0.262302   -1.995444   -1.437253
     46          7           0       -0.741598   -4.213224   -1.351082
     47          1           0       -0.367466   -4.345517   -2.285435
     48          1           0       -1.136986   -5.017340   -0.877459
     49         30           0        0.420778   -0.139544   -1.559288
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551143   0.000000
     3  C    2.549779   1.502781   0.000000
     4  C    3.722933   2.641042   1.384909   0.000000
     5  N    3.152094   2.555249   1.403490   2.207509   0.000000
     6  C    4.370516   3.694776   2.260447   2.212474   1.362497
     7  N    4.669361   3.766696   2.284528   1.410163   2.214732
     8  C    8.270355   8.486255   7.332664   7.111974   6.473685
     9  C    9.142645   9.121233   7.818002   7.375210   6.976936
    10  C    8.538076   8.289739   6.894544   6.276253   6.151914
    11  C    7.299336   6.970195   5.565045   4.899100   4.930593
    12  N    9.449052   9.004832   7.543060   6.758362   6.863347
    13  C    8.941587   8.305805   6.820474   5.889128   6.290381
    14  N    7.611196   6.999679   5.527900   4.612082   5.059012
    15  H    1.095988   2.202420   2.817310   3.709191   3.445086
    16  H    1.095042   2.179712   3.482754   4.624362   4.170903
    17  H    1.098105   2.213245   2.867757   4.158725   2.958737
    18  H    2.178891   1.095526   2.117627   2.775361   3.424453
    19  H    2.181497   1.099084   2.140615   3.305650   2.895280
    20  H    4.209866   3.071368   2.218139   1.077797   3.263714
    21  H    3.099100   2.838573   2.152775   3.189344   1.014471
    22  H    5.206547   4.668133   3.294609   3.262707   2.161297
    23  H    7.592635   7.814754   6.682526   6.614406   5.696056
    24  H    7.797758   8.067724   6.977252   6.708622   6.294022
    25  H    9.008499   9.349220   8.265984   8.126149   7.375101
    26  H    9.914109   9.912953   8.623155   8.090269   7.883519
    27  H    9.756506   9.712020   8.390913   8.014868   7.422446
    28  H    6.359546   6.172086   4.847175   4.335233   4.230831
    29  H   10.443040  10.006506   8.540757   7.758306   7.826104
    30  H    9.632425   8.861418   7.375341   6.352162   6.926753
    31  O    7.899202   6.720461   5.369326   4.268688   5.297460
    32  H    8.438326   7.190607   5.928268   4.746300   6.034958
    33  H    8.148737   6.944870   5.605358   4.676761   5.374301
    34  C    6.993337   6.716353   6.438370   5.622044   7.421090
    35  H    7.234438   7.127829   6.767606   5.990238   7.604055
    36  H    5.967124   5.735068   5.600153   4.937625   6.656324
    37  H    7.693700   7.440804   7.309386   6.542273   8.368412
    38  C    7.452845   6.882911   6.363278   5.291990   7.296902
    39  H    7.459670   6.730645   6.315783   5.247062   7.370530
    40  H    8.525984   7.969069   7.395717   6.274345   8.267175
    41  C    6.877633   6.252581   5.446697   4.262630   6.179946
    42  H    7.246227   6.795576   5.915149   4.796275   6.472181
    43  H    5.788185   5.175160   4.393409   3.280627   5.178894
    44  C    7.594105   6.726069   5.731724   4.385662   6.343954
    45  O    7.295298   6.333162   5.151295   3.777596   5.563833
    46  N    8.814455   7.884718   6.950630   5.593847   7.604209
    47  H    9.441379   8.413957   7.407873   6.028004   7.977880
    48  H    9.229334   8.368878   7.558243   6.244927   8.309430
    49  Zn   6.591721   5.676798   4.251010   3.072543   4.197916
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349461   0.000000
     8  C    5.682026   6.103431   0.000000
     9  C    5.944834   6.197110   1.543752   0.000000
    10  C    4.972297   5.027359   2.544026   1.505632   0.000000
    11  C    3.746035   3.681445   3.067430   2.643714   1.385681
    12  N    5.566367   5.444520   3.875802   2.559894   1.404289
    13  C    4.947397   4.591243   4.781394   3.700305   2.262576
    14  N    3.750472   3.335094   4.444295   3.770648   2.285745
    15  H    4.453157   4.610755   7.740501   8.659675   8.109332
    16  H    5.423585   5.678544   9.289578  10.204982   9.622511
    17  H    4.232971   4.838662   7.891283   8.834251   8.341871
    18  H    4.369610   4.115000   9.103080   9.680519   8.775299
    19  H    4.099975   4.319869   9.189455   9.791096   8.942254
    20  H    3.237364   2.185036   7.793038   7.984925   6.822636
    21  H    2.117654   3.188595   6.642796   7.276005   6.611096
    22  H    1.078567   2.169819   5.098449   5.279269   4.377067
    23  H    4.981753   5.607483   1.096986   2.196601   2.830028
    24  H    5.576429   5.840485   1.097343   2.197233   2.831972
    25  H    6.666655   7.155054   1.094212   2.173121   3.478619
    26  H    6.844660   6.956081   2.172369   1.099754   2.137029
    27  H    6.377476   6.765903   2.171935   1.099767   2.136698
    28  H    3.223631   3.275192   2.939030   3.073470   2.218897
    29  H    6.525508   6.433166   4.333535   2.844543   2.154387
    30  H    5.575169   5.096201   5.834040   4.673756   3.296552
    31  O    4.204516   3.382736   7.620025   6.994239   5.511769
    32  H    5.026922   4.069429   8.421283   7.751716   6.250945
    33  H    4.303609   3.741922   7.882791   7.239874   5.802282
    34  C    7.313424   6.266216   9.107967   9.371878   8.508945
    35  H    7.433104   6.474508   8.514110   8.824707   8.093665
    36  H    6.714643   5.751799   8.950744   9.336679   8.482644
    37  H    8.329453   7.273957  10.152208  10.425670   9.578128
    38  C    6.975039   5.767640   9.030505   9.051494   8.009254
    39  H    7.128545   5.876101   9.799642   9.799336   8.671373
    40  H    7.844156   6.618988   9.446697   9.358589   8.337066
    41  C    5.670973   4.459530   7.675537   7.623003   6.516526
    42  H    5.870289   4.777866   6.978907   6.921982   5.930175
    43  H    4.801645   3.640601   7.313529   7.416564   6.332665
    44  C    5.617348   4.313149   7.910090   7.587925   6.297924
    45  O    4.678570   3.397906   7.312725   6.908168   5.517697
    46  N    6.861189   5.542552   9.007225   8.551041   7.246321
    47  H    7.143639   5.843733   9.357515   8.757564   7.389501
    48  H    7.654544   6.333783   9.630240   9.232918   7.998334
    49  Zn   3.047740   2.028634   6.042092   5.664288   4.241265
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.208027   0.000000
    13  C    2.213751   1.363478   0.000000
    14  N    1.411251   2.214397   1.348774   0.000000
    15  H    6.887439   9.079301   8.631529   7.289177   0.000000
    16  H    8.382907  10.536792  10.013034   8.678957   1.772959
    17  H    7.188314   9.313973   8.915585   7.621871   1.777729
    18  H    7.415637   9.423320   8.635733   7.329939   2.553151
    19  H    7.646987   9.599690   8.868947   7.610267   3.100172
    20  H    5.442868   7.203429   6.236570   5.006253   4.104707
    21  H    5.498425   7.406104   6.959677   5.778988   3.552028
    22  H    3.333829   4.971510   4.510512   3.468149   5.283682
    23  H    3.055869   4.160252   4.902071   4.411666   7.171549
    24  H    3.023200   4.189092   4.919550   4.400207   7.154674
    25  H    4.147385   4.709648   5.740842   5.506529   8.460477
    26  H    3.314527   2.868505   4.079258   4.313597   9.348446
    27  H    3.345859   2.829232   4.060837   4.327321   9.361899
    28  H    1.077334   3.263983   3.237727   2.185285   5.899359
    29  H    3.190604   1.014956   2.118069   3.188322  10.073767
    30  H    3.263681   2.162425   1.078304   2.168917   9.371276
    31  O    4.604357   5.024900   3.708175   3.313996   7.908470
    32  H    5.367084   5.671981   4.315931   4.025837   8.434254
    33  H    4.982876   5.282085   4.045796   3.767421   8.267617
    34  C    7.428274   8.955472   8.265170   7.268817   6.204531
    35  H    7.117544   8.620467   8.078920   7.120893   6.340824
    36  H    7.310837   9.027228   8.327968   7.214243   5.198919
    37  H    8.514135   9.999700   9.296410   8.330067   6.921572
    38  C    6.934758   8.231195   7.389858   6.506552   6.792870
    39  H    7.528440   8.825889   7.867027   6.970286   6.923963
    40  H    7.385588   8.454885   7.646907   6.917298   7.836607
    41  C    5.416980   6.732267   5.879594   4.959749   6.252473
    42  H    4.962458   6.212638   5.535151   4.687071   6.519050
    43  H    5.106474   6.701539   5.864423   4.764901   5.188508
    44  C    5.252066   6.210812   5.156115   4.426637   7.130727
    45  O    4.431540   5.355813   4.187503   3.427777   6.953232
    46  N    6.329933   6.966931   5.880052   5.389291   8.367404
    47  H    6.552153   6.925174   5.763380   5.453835   9.071261
    48  H    7.102417   7.773707   6.757847   6.260482   8.720116
    49  Zn   3.051832   4.205006   3.065059   2.028064   6.383537
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763324   0.000000
    18  H    2.491154   3.104515   0.000000
    19  H    2.507147   2.547734   1.755599   0.000000
    20  H    4.970607   4.849674   2.797387   3.764373   0.000000
    21  H    4.045540   2.570240   3.867414   2.963467   4.220642
    22  H    6.265956   4.895359   5.412081   4.990918   4.250127
    23  H    8.615927   7.117647   8.523368   8.437964   7.404567
    24  H    8.791413   7.528523   8.595069   8.866293   7.298650
    25  H    9.990405   8.566937   9.995040  10.045211   8.820037
    26  H   10.961875   9.669524  10.399911  10.642615   8.602275
    27  H   10.824222   9.358062  10.342701  10.294392   8.692723
    28  H    7.436205   6.238855   6.650784   6.906425   4.948540
    29  H   11.532722  10.279579  10.433416  10.582381   8.192038
    30  H   10.684993   9.658364   9.125547   9.369416   6.595548
    31  O    8.824407   8.107601   6.832101   7.015167   4.344607
    32  H    9.310953   8.744087   7.166736   7.483666   4.610063
    33  H    9.069622   8.262212   7.156143   7.105748   4.893738
    34  C    7.423085   7.851293   6.056492   7.702309   4.866938
    35  H    7.722154   8.001428   6.594169   8.169283   5.382138
    36  H    6.350605   6.863343   5.053645   6.724403   4.217187
    37  H    8.002254   8.610305   6.684269   8.392186   5.724991
    38  C    7.997787   8.272147   6.244989   7.790932   4.444063
    39  H    7.929626   8.343899   5.981217   7.545288   4.270610
    40  H    9.079239   9.324975   7.341937   8.874735   5.445763
    41  C    7.597026   7.555625   5.822004   7.160117   3.586300
    42  H    8.019174   7.831979   6.482069   7.756372   4.310776
    43  H    6.526726   6.465625   4.786627   6.104897   2.649505
    44  C    8.374376   8.202660   6.355340   7.492419   3.730860
    45  O    8.162655   7.776680   6.134390   7.005841   3.350104
    46  N    9.541369   9.468861   7.424051   8.602059   4.853535
    47  H   10.193619  10.051177   7.996551   9.048012   5.343990
    48  H    9.887421   9.952779   7.814302   9.127174   5.424277
    49  Zn   7.584299   6.815676   5.824902   6.245302   3.253744
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556132   0.000000
    23  H    5.758427   4.325753   0.000000
    24  H    6.546790   5.188719   1.784831   0.000000
    25  H    7.450687   6.056681   1.768550   1.767568   0.000000
    26  H    8.235392   6.254694   3.093511   2.535333   2.489654
    27  H    7.633076   5.570936   2.534957   3.093735   2.489156
    28  H    4.763578   2.962588   2.759935   2.673292   4.020870
    29  H    8.333432   5.872838   4.717593   4.763231   4.999861
    30  H    7.639280   5.189389   5.956239   5.981798   6.766371
    31  O    6.147112   4.326299   7.352935   7.577344   8.693118
    32  H    6.922607   5.246506   8.217978   8.319557   9.496787
    33  H    6.123054   4.286117   7.522259   7.959647   8.931573
    34  C    8.249080   8.129564   9.248849   8.172845   9.938816
    35  H    8.391802   8.158846   8.748969   7.526692   9.276943
    36  H    7.438540   7.598383   8.970608   8.037980   9.791829
    37  H    9.179545   9.175748  10.310661   9.195709  10.957176
    38  C    8.224037   7.748219   9.179501   8.194572   9.945963
    39  H    8.311163   7.972789   9.862639   9.012682  10.754408
    40  H    9.204911   8.546864   9.705304   8.602560  10.331586
    41  C    7.132298   6.355032   7.795389   6.917200   8.639666
    42  H    7.378628   6.426028   7.226408   6.167876   7.891853
    43  H    6.115955   5.575203   7.298515   6.571637   8.292680
    44  C    7.344968   6.201257   8.007814   7.314750   8.932970
    45  O    6.561208   5.167691   7.305986   6.865030   8.378377
    46  N    8.613225   7.414340   9.177064   8.425737  10.011535
    47  H    8.986740   7.617915   9.516079   8.873155  10.374756
    48  H    9.312429   8.256779   9.853031   8.970265  10.599931
    49  Zn   5.118300   3.312770   5.833893   5.810546   7.135836
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.761256   0.000000
    28  H    3.787407   3.849675   0.000000
    29  H    2.924656   2.853000   4.221882   0.000000
    30  H    4.963519   4.935486   4.250037   2.556518   0.000000
    31  O    7.575341   7.356121   5.011324   5.739077   3.408657
    32  H    8.249701   8.150871   5.784407   6.330148   3.855693
    33  H    7.901170   7.468582   5.411228   5.933692   3.715475
    34  C    9.466154  10.398599   6.946090   9.810881   8.648215
    35  H    8.835822   9.885478   6.621867   9.442343   8.545526
    36  H    9.546375  10.334897   6.712075   9.939406   8.772428
    37  H   10.482517  11.461719   8.037313  10.836152   9.635856
    38  C    9.148619  10.030580   6.645472   9.054699   7.615618
    39  H    9.968934  10.735190   7.248085   9.665298   8.004151
    40  H    9.335986  10.349540   7.207828   9.198731   7.796879
    41  C    7.787275   8.568429   5.182622   7.585774   6.161459
    42  H    6.977370   7.918164   4.753788   7.026308   5.916627
    43  H    7.716431   8.337681   4.702657   7.628898   6.257195
    44  C    7.779159   8.427660   5.283578   7.008392   5.201858
    45  O    7.229883   7.646417   4.564873   6.185711   4.211759
    46  N    8.641247   9.367888   6.484983   7.652031   5.717183
    47  H    8.855174   9.493108   6.844283   7.536515   5.418566
    48  H    9.251311  10.100496   7.196081   8.439945   6.625396
    49  Zn   6.232003   6.255530   3.216627   5.130103   3.345123
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976993   0.000000
    33  H    0.976402   1.615118   0.000000
    34  C    7.719970   7.656560   8.609259   0.000000
    35  H    8.035689   8.052657   8.930846   1.095839   0.000000
    36  H    7.588312   7.605176   8.415575   1.096118   1.775153
    37  H    8.630603   8.492512   9.524646   1.093385   1.769420
    38  C    6.592836   6.405372   7.521211   1.543577   2.197228
    39  H    6.531995   6.243946   7.427042   2.168283   3.090227
    40  H    7.079766   6.810947   8.039285   2.155350   2.528908
    41  C    5.299034   5.250120   6.227275   2.558987   2.817339
    42  H    5.682519   5.729850   6.607244   2.842105   2.660562
    43  H    5.109286   5.204409   5.963312   2.739519   3.043615
    44  C    4.152723   3.941508   5.119094   3.951749   4.285070
    45  O    2.904595   2.837191   3.867087   4.974911   5.260059
    46  N    4.746293   4.281175   5.703325   4.451531   4.854923
    47  H    4.414083   3.802560   5.328009   5.460111   5.866139
    48  H    5.750388   5.267650   6.704776   4.070823   4.506093
    49  Zn   2.067028   2.684061   2.780534   6.243933   6.390436
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.766458   0.000000
    38  C    2.191260   2.181048   0.000000
    39  H    2.518895   2.503395   1.097390   0.000000
    40  H    3.076793   2.473238   1.099222   1.768388   0.000000
    41  C    2.833652   3.508631   1.549811   2.184080   2.192028
    42  H    3.254019   3.822606   2.177132   3.083663   2.485789
    43  H    2.572132   3.764676   2.190536   2.602090   3.095581
    44  C    4.226873   4.775722   2.611330   2.821441   2.936967
    45  O    5.051676   5.878801   3.777392   3.914062   4.212518
    46  N    4.937325   5.051880   2.930106   2.957810   2.835044
    47  H    5.914834   6.037100   3.932296   3.855977   3.797193
    48  H    4.721526   4.493303   2.560006   2.583412   2.166940
    49  Zn   6.072394   7.257561   5.354482   5.554738   5.938667
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101790   0.000000
    43  H    1.095746   1.753849   0.000000
    44  C    1.520927   2.119454   2.122504   0.000000
    45  O    2.463748   2.900398   2.592053   1.293237   0.000000
    46  N    2.468253   2.988484   3.295174   1.341841   2.270617
    47  H    3.405628   3.874421   4.137339   2.054761   2.500663
    48  H    2.646185   3.133810   3.605093   2.058547   3.195355
    49  Zn   3.880497   4.069043   3.534682   3.183789   1.981377
                   46         47         48         49
    46  N    0.000000
    47  H    1.015131   0.000000
    48  H    1.013534   1.739512   0.000000
    49  Zn   4.241383   4.340371   5.165695   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.305617   -4.524494    1.040084
      2          6           0        3.390695   -3.680088   -0.258294
      3          6           0        2.143179   -2.888357   -0.532545
      4          6           0        1.916077   -1.530364   -0.681715
      5          7           0        0.878073   -3.478599   -0.677131
      6          6           0       -0.055695   -2.510811   -0.895907
      7          7           0        0.542485   -1.301198   -0.903726
      8          6           0       -4.258712   -1.708329    2.842554
      9          6           0       -4.903204   -0.608494    1.971828
     10          6           0       -3.960866   -0.042586    0.942907
     11          6           0       -2.622005   -0.280506    0.676536
     12          7           0       -4.344386    0.923137   -0.001719
     13          6           0       -3.279100    1.240914   -0.791184
     14          7           0       -2.203898    0.524021   -0.404923
     15          1           0        3.108367   -3.895059    1.915351
     16          1           0        4.254392   -5.045970    1.204424
     17          1           0        2.522138   -5.291938    0.985091
     18          1           0        4.230502   -2.980158   -0.187588
     19          1           0        3.608768   -4.336945   -1.112091
     20          1           0        2.636531   -0.729212   -0.654357
     21          1           0        0.689542   -4.473796   -0.620639
     22          1           0       -1.107018   -2.704363   -1.039316
     23          1           0       -3.930671   -2.560466    2.234582
     24          1           0       -3.399450   -1.322849    3.405792
     25          1           0       -4.988181   -2.080349    3.568348
     26          1           0       -5.263736    0.204527    2.618723
     27          1           0       -5.789025   -1.017837    1.464634
     28          1           0       -1.949716   -0.946454    1.191501
     29          1           0       -5.273916    1.322336   -0.083870
     30          1           0       -3.311967    1.960476   -1.593611
     31          8           0       -0.450051    0.999496   -3.176297
     32          1           0        0.029826    1.782946   -3.508623
     33          1           0       -0.817872    0.467355   -3.907662
     34          6           0        3.992421    2.143640    3.032834
     35          1           0        3.268437    2.139546    3.855447
     36          1           0        4.238670    1.103691    2.789229
     37          1           0        4.906422    2.623464    3.393196
     38          6           0        3.443657    2.888503    1.797250
     39          1           0        4.202572    2.880969    1.004624
     40          1           0        3.276083    3.938072    2.077633
     41          6           0        2.130568    2.247754    1.280385
     42          1           0        1.340745    2.378587    2.037356
     43          1           0        2.251762    1.165744    1.156989
     44          6           0        1.578191    2.793056   -0.027570
     45          8           0        0.822729    2.083577   -0.801119
     46          7           0        1.867362    4.055121   -0.379862
     47          1           0        1.483334    4.457106   -1.229228
     48          1           0        2.487100    4.628254    0.181114
     49         30           0       -0.326249    0.512378   -1.171305
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1997116      0.1573082      0.1205104
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.6006487116 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12327 LenP2D=   47341.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.001028   -0.000831    0.004751 Ang=   0.57 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09185421     A.U. after   10 cycles
            NFock= 10  Conv=0.75D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12327 LenP2D=   47341.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000196749   -0.000373132    0.000021937
      3        6          -0.000063627    0.000364515   -0.000495435
      4        6           0.000357564    0.000027065    0.000203784
      5        7           0.000034394   -0.000060338    0.000336660
      6        6           0.000515340    0.000143552   -0.000038538
      7        7          -0.001083607   -0.000632441   -0.000251762
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000071660    0.000228950   -0.000192917
     10        6          -0.000483345   -0.000129883    0.000329617
     11        6           0.000477957   -0.000308658    0.000209463
     12        7           0.000062572   -0.000007379   -0.000278942
     13        6           0.000052936   -0.000413240    0.000269651
     14        7          -0.000091917    0.000706948   -0.000289348
     15        1          -0.000036571   -0.000105266    0.000033955
     16        1           0.000136837   -0.000086145    0.000009213
     17        1           0.000049972   -0.000017864   -0.000143393
     18        1           0.000010773    0.000079360    0.000009261
     19        1           0.000112323    0.000183390    0.000134013
     20        1          -0.000106625    0.000082564   -0.000112038
     21        1          -0.000090531    0.000049255   -0.000024633
     22        1          -0.000026986    0.000008486   -0.000061719
     23        1          -0.000035043    0.000068063    0.000040837
     24        1           0.000125279    0.000187886   -0.000071873
     25        1          -0.000002661    0.000098252    0.000093699
     26        1          -0.000065113    0.000050665   -0.000027683
     27        1           0.000003922   -0.000095314    0.000029731
     28        1          -0.000016334    0.000054665   -0.000058970
     29        1          -0.000001409    0.000045668    0.000025056
     30        1           0.000018406    0.000037796   -0.000033040
     31        8          -0.000332285    0.000154479   -0.000132402
     32        1           0.000020581   -0.000059037    0.000021070
     33        1           0.000066775    0.000027572   -0.000074606
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000676103   -0.000265482    0.000659299
     36        1          -0.000531603    0.001032033    0.000250099
     37        1          -0.000468612   -0.000863979    0.000445188
     38        6          -0.000427550    0.000016874    0.000512216
     39        1          -0.000783462    0.000424823   -0.000846291
     40        1           0.001171757   -0.000478636   -0.000389816
     41        6           0.002105118   -0.000223833   -0.000919640
     42        1           0.000068298    0.000048907    0.000251457
     43        1          -0.001409604    0.000407362   -0.000041000
     44        6          -0.000357538   -0.001488977    0.000032552
     45        8           0.000430647    0.000712908    0.001220382
     46        7          -0.000775571    0.000305343    0.000057353
     47        1          -0.000186108    0.000024392   -0.000107093
     48        1           0.000280838   -0.000382625    0.000311599
     49       30           0.000782047   -0.000189203    0.000264023
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002105118 RMS     0.000421266

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001432406 RMS     0.000292986
 Search for a local minimum.
 Step number  97 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   64   96   97
 DE= -1.77D-04 DEPred=-2.62D-04 R= 6.76D-01
 TightC=F SS=  1.41D+00  RLast= 4.32D-01 DXNew= 2.6517D-01 1.2966D+00
 Trust test= 6.76D-01 RLast= 4.32D-01 DXMaxT set to 2.65D-01
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00024   0.00051   0.00067   0.00141   0.00167
     Eigenvalues ---    0.00232   0.00242   0.00250   0.00376   0.00601
     Eigenvalues ---    0.00748   0.00895   0.01244   0.01344   0.01534
     Eigenvalues ---    0.01905   0.01927   0.01995   0.02028   0.02042
     Eigenvalues ---    0.02252   0.02289   0.02415   0.02443   0.02827
     Eigenvalues ---    0.03127   0.03468   0.03590   0.03720   0.03973
     Eigenvalues ---    0.04007   0.04075   0.04264   0.04432   0.04587
     Eigenvalues ---    0.04652   0.04888   0.05269   0.05332   0.05341
     Eigenvalues ---    0.05392   0.05467   0.05540   0.05566   0.05602
     Eigenvalues ---    0.05900   0.06494   0.08535   0.09532   0.09542
     Eigenvalues ---    0.09919   0.10852   0.11368   0.11715   0.12156
     Eigenvalues ---    0.12751   0.13029   0.13092   0.13243   0.13890
     Eigenvalues ---    0.14365   0.15246   0.15326   0.15614   0.15793
     Eigenvalues ---    0.15866   0.15984   0.15991   0.15998   0.16000
     Eigenvalues ---    0.16017   0.16028   0.16041   0.16068   0.16072
     Eigenvalues ---    0.16109   0.16120   0.16193   0.16398   0.16471
     Eigenvalues ---    0.16562   0.19942   0.20852   0.21786   0.21920
     Eigenvalues ---    0.22382   0.23273   0.23708   0.23981   0.24740
     Eigenvalues ---    0.24965   0.25343   0.25897   0.26523   0.27720
     Eigenvalues ---    0.28082   0.29160   0.31817   0.32290   0.32525
     Eigenvalues ---    0.32751   0.33291   0.33616   0.33793   0.33915
     Eigenvalues ---    0.33955   0.33989   0.34064   0.34126   0.34149
     Eigenvalues ---    0.34169   0.34203   0.34249   0.34417   0.34913
     Eigenvalues ---    0.36230   0.36330   0.36437   0.36780   0.39082
     Eigenvalues ---    0.39522   0.40221   0.42674   0.43129   0.44876
     Eigenvalues ---    0.45128   0.45139   0.45298   0.45698   0.46892
     Eigenvalues ---    0.50778   0.51031   0.51494   0.51928   0.53380
     Eigenvalues ---    0.53962   0.56367   0.701441000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    97   96
 RFO step:  Lambda=-8.30073273D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.44725   -0.44725
 Maximum step size (   0.265) exceeded in Quadratic search.
    -- Step size scaled by   0.353
 Iteration  1 RMS(Cart)=  0.20315816 RMS(Int)=  0.01952627
 Iteration  2 RMS(Cart)=  0.03690050 RMS(Int)=  0.00135873
 Iteration  3 RMS(Cart)=  0.00133022 RMS(Int)=  0.00098471
 New curvilinear step failed, DQL= 4.30D-05 SP=-2.13D-02.
 ITry= 1 IFail=1 DXMaxC= 1.09D+00 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.18953591 RMS(Int)=  0.01549642
 Iteration  2 RMS(Cart)=  0.02691354 RMS(Int)=  0.00096888
 Iteration  3 RMS(Cart)=  0.00077593 RMS(Int)=  0.00080515
 New curvilinear step failed, DQL= 1.79D-05 SP=-3.05D-02.
 ITry= 2 IFail=1 DXMaxC= 9.80D-01 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.17300819 RMS(Int)=  0.01164949
 Iteration  2 RMS(Cart)=  0.01930559 RMS(Int)=  0.00069444
 Iteration  3 RMS(Cart)=  0.00042177 RMS(Int)=  0.00064228
 New curvilinear step failed, DQL= 1.38D-05 SP=-1.83D-02.
 ITry= 3 IFail=1 DXMaxC= 8.73D-01 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.15423822 RMS(Int)=  0.00814226
 Iteration  2 RMS(Cart)=  0.01380654 RMS(Int)=  0.00050698
 Iteration  3 RMS(Cart)=  0.00021983 RMS(Int)=  0.00049654
 New curvilinear step failed, DQL= 1.70D-05 SP=-6.14D-03.
 ITry= 4 IFail=1 DXMaxC= 7.65D-01 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.13380465 RMS(Int)=  0.00560699
 Iteration  2 RMS(Cart)=  0.00994404 RMS(Int)=  0.00036970
 Iteration  3 RMS(Cart)=  0.00010624 RMS(Int)=  0.00036843
 New curvilinear step failed, DQL= 1.83D-05 SP=-1.70D-03.
 ITry= 5 IFail=1 DXMaxC= 6.58D-01 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11205272 RMS(Int)=  0.00394079
 Iteration  2 RMS(Cart)=  0.00692986 RMS(Int)=  0.00025882
 Iteration  3 RMS(Cart)=  0.00005067 RMS(Int)=  0.00025843
 New curvilinear step failed, DQL= 1.50D-05 SP=-7.14D-04.
 ITry= 6 IFail=1 DXMaxC= 5.50D-01 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09007025 RMS(Int)=  0.00255633
 Iteration  2 RMS(Cart)=  0.00446739 RMS(Int)=  0.00016720
 Iteration  3 RMS(Cart)=  0.00001994 RMS(Int)=  0.00016711
 New curvilinear step failed, DQL= 1.15D-05 SP=-2.44D-04.
 ITry= 7 IFail=1 DXMaxC= 4.42D-01 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06796515 RMS(Int)=  0.00146413
 Iteration  2 RMS(Cart)=  0.00254781 RMS(Int)=  0.00009511
 Iteration  3 RMS(Cart)=  0.00000556 RMS(Int)=  0.00009510
 Iteration  4 RMS(Cart)=  0.00000179 RMS(Int)=  0.00009510
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00009510
 ITry= 8 IFail=0 DXMaxC= 3.34D-01 DCOld= 1.00D+10 DXMaxT= 2.65D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622   0.00025   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075  -0.00024   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363  -0.00019   0.00000   0.00000   0.00000   3.45363
    X8        7.77057  -0.00003   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00038   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00009   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844  -0.00030   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215  -0.00075   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00128   0.00000   0.00000   0.00000   4.72044
    R1        2.93123   0.00009  -0.00003   0.00219   0.00064   2.93187
    R2        2.07112   0.00007  -0.00001   0.00025   0.00014   2.07125
    R3        2.06933  -0.00014  -0.00002  -0.00134  -0.00052   2.06881
    R4        2.07512   0.00000  -0.00003  -0.00118  -0.00036   2.07476
    R5        2.83984   0.00022   0.00001   0.00590   0.00188   2.84172
    R6        2.07024  -0.00007  -0.00002  -0.00212  -0.00066   2.06959
    R7        2.07697  -0.00001  -0.00004  -0.00159  -0.00051   2.07645
    R8        2.61710   0.00023   0.00000   0.00264   0.00081   2.61791
    R9        2.65221  -0.00002  -0.00004  -0.00227  -0.00068   2.65153
   R10        2.66482  -0.00010   0.00000  -0.00398  -0.00117   2.66366
   R11        2.03674  -0.00001  -0.00001  -0.00066  -0.00021   2.03653
   R12        2.57475   0.00017   0.00001  -0.00151  -0.00038   2.57437
   R13        1.91707   0.00005  -0.00001  -0.00095  -0.00030   1.91678
   R14        2.55011   0.00030  -0.00004   0.00326   0.00095   2.55106
   R15        2.03820  -0.00001   0.00000  -0.00082  -0.00025   2.03795
   R16        3.83356   0.00026  -0.00004  -0.00809  -0.00238   3.83118
   R17        2.91727  -0.00009   0.00001  -0.00099  -0.00038   2.91689
   R18        2.07300   0.00006   0.00000  -0.00088  -0.00020   2.07280
   R19        2.07368  -0.00023  -0.00001  -0.00115  -0.00032   2.07335
   R20        2.06776   0.00010  -0.00002  -0.00037  -0.00017   2.06759
   R21        2.84523  -0.00009   0.00000  -0.00171  -0.00048   2.84475
   R22        2.07823  -0.00008  -0.00003  -0.00168  -0.00053   2.07770
   R23        2.07826  -0.00007  -0.00001  -0.00206  -0.00063   2.07763
   R24        2.61856  -0.00036   0.00002  -0.00123  -0.00021   2.61835
   R25        2.65372   0.00015  -0.00002  -0.00266  -0.00087   2.65285
   R26        2.66688   0.00004   0.00001  -0.00180  -0.00045   2.66643
   R27        2.03587  -0.00001   0.00000  -0.00103  -0.00031   2.03555
   R28        2.57660  -0.00012  -0.00001   0.00064   0.00009   2.57669
   R29        1.91799  -0.00001   0.00000   0.00019   0.00006   1.91805
   R30        2.54881   0.00003  -0.00001  -0.00021  -0.00007   2.54874
   R31        2.03770   0.00001  -0.00001  -0.00080  -0.00025   2.03745
   R32        3.83249   0.00001  -0.00006  -0.00837  -0.00250   3.82999
   R33        1.84625   0.00003   0.00000  -0.00130  -0.00039   1.84586
   R34        1.84513   0.00008   0.00000   0.00010   0.00003   1.84516
   R35        3.90612   0.00018   0.00007   0.03342   0.01009   3.91621
   R36        2.07083   0.00093  -0.00076  -0.00931  -0.00357   2.06726
   R37        2.07136   0.00116  -0.00062  -0.01264  -0.00439   2.06697
   R38        2.06620   0.00104  -0.00042  -0.00589  -0.00218   2.06402
   R39        2.91694   0.00022   0.00001  -0.00033  -0.00010   2.91684
   R40        2.07377   0.00113  -0.00064  -0.00352  -0.00169   2.07207
   R41        2.07723   0.00089  -0.00036  -0.00148  -0.00081   2.07642
   R42        2.92872  -0.00057  -0.00069  -0.00853  -0.00326   2.92546
   R43        2.08208   0.00020  -0.00007  -0.00425  -0.00135   2.08073
   R44        2.07066   0.00088  -0.00009   0.00495   0.00139   2.07205
   R45        2.87414  -0.00143   0.00011  -0.02076  -0.00612   2.86801
   R46        2.44386   0.00011   0.00011   0.00400   0.00132   2.44518
   R47        2.53571  -0.00006  -0.00021  -0.00464  -0.00161   2.53411
   R48        3.74426  -0.00004  -0.00004  -0.00454  -0.00141   3.74285
   R49        1.91832   0.00003   0.00000   0.00074   0.00023   1.91855
   R50        1.91530   0.00034  -0.00001   0.00129   0.00038   1.91568
    A1        1.94519  -0.00004  -0.00002  -0.00162  -0.00055   1.94463
    A2        1.91489   0.00008   0.00013   0.00682   0.00223   1.91711
    A3        1.95807  -0.00020  -0.00020  -0.01341  -0.00424   1.95383
    A4        1.88554  -0.00004   0.00009   0.00078   0.00034   1.88589
    A5        1.88910   0.00012  -0.00006   0.00318   0.00083   1.88994
    A6        1.86803   0.00009   0.00008   0.00492   0.00160   1.86964
    A7        1.97581   0.00001  -0.00023  -0.01449  -0.00434   1.97147
    A8        1.91328  -0.00004   0.00008   0.00896   0.00272   1.91599
    A9        1.91323  -0.00011  -0.00004  -0.00983  -0.00310   1.91013
   A10        1.88761   0.00006   0.00019   0.01508   0.00465   1.89226
   A11        1.91538   0.00000   0.00011   0.00002   0.00003   1.91541
   A12        1.85445   0.00007  -0.00010   0.00166   0.00043   1.85489
   A13        2.30823  -0.00001   0.00006   0.01136   0.00337   2.31160
   A14        2.14781   0.00001  -0.00005  -0.01197  -0.00360   2.14421
   A15        1.82706   0.00000  -0.00001  -0.00003  -0.00008   1.82698
   A16        1.91350   0.00005   0.00000  -0.00087  -0.00019   1.91331
   A17        2.23512  -0.00011   0.00001   0.00147   0.00041   2.23553
   A18        2.13449   0.00006  -0.00001  -0.00052  -0.00020   2.13429
   A19        1.91302   0.00000   0.00001   0.00151   0.00049   1.91351
   A20        2.18260  -0.00007  -0.00006  -0.00828  -0.00256   2.18004
   A21        2.18755   0.00007   0.00004   0.00687   0.00209   2.18963
   A22        1.91116  -0.00003  -0.00001  -0.00201  -0.00061   1.91055
   A23        2.16749   0.00002   0.00001   0.00135   0.00041   2.16789
   A24        2.20454   0.00001   0.00000   0.00066   0.00020   2.20473
   A25        1.86001  -0.00003   0.00001   0.00141   0.00039   1.86040
   A26        2.19343   0.00080  -0.00008   0.09196   0.02738   2.22082
   A27        2.22974  -0.00078   0.00007  -0.09349  -0.02786   2.20188
   A28        1.94515   0.00005  -0.00001   0.00056   0.00015   1.94530
   A29        1.94565   0.00006  -0.00003  -0.00075  -0.00024   1.94541
   A30        1.91562   0.00010   0.00004   0.00237   0.00081   1.91642
   A31        1.89989  -0.00006  -0.00005  -0.00177  -0.00064   1.89925
   A32        1.87850  -0.00009  -0.00001   0.00011   0.00001   1.87851
   A33        1.87654  -0.00007   0.00006  -0.00056  -0.00010   1.87644
   A34        1.97353   0.00016   0.00002  -0.00051   0.00002   1.97355
   A35        1.90899  -0.00004  -0.00004  -0.00518  -0.00166   1.90732
   A36        1.90838  -0.00002   0.00003   0.00532   0.00160   1.90998
   A37        1.90635  -0.00006   0.00000  -0.00400  -0.00124   1.90511
   A38        1.90589  -0.00005   0.00001   0.00385   0.00112   1.90701
   A39        1.85708   0.00001  -0.00002   0.00059   0.00017   1.85725
   A40        2.30711   0.00016   0.00003  -0.00289  -0.00065   2.30646
   A41        2.14986  -0.00020  -0.00004   0.00241   0.00046   2.15032
   A42        1.82621   0.00004   0.00001   0.00059   0.00018   1.82639
   A43        1.91313   0.00004  -0.00001  -0.00047  -0.00021   1.91292
   A44        2.23597   0.00001   0.00001  -0.00101  -0.00027   2.23570
   A45        2.13390  -0.00004   0.00001   0.00139   0.00045   2.13435
   A46        1.91387  -0.00003   0.00000   0.00057   0.00019   1.91406
   A47        2.18346  -0.00003   0.00000  -0.00009  -0.00004   2.18342
   A48        2.18586   0.00006   0.00000  -0.00046  -0.00016   2.18570
   A49        1.91042  -0.00003   0.00001  -0.00174  -0.00045   1.90997
   A50        2.16830   0.00000  -0.00001  -0.00084  -0.00029   2.16801
   A51        2.20445   0.00003   0.00000   0.00256   0.00074   2.20519
   A52        1.86115  -0.00001   0.00000   0.00109   0.00029   1.86143
   A53        2.16591   0.00014   0.00001   0.01180   0.00391   2.16982
   A54        2.25606  -0.00013   0.00000  -0.01322  -0.00433   2.25173
   A55        1.94688   0.00001   0.00006   0.00503   0.00103   1.94791
   A56        2.08231  -0.00007   0.00007   0.03121   0.00889   2.09120
   A57        2.24042   0.00007   0.00007  -0.00569  -0.00218   2.23824
   A58        1.88779  -0.00005  -0.00006   0.00576   0.00167   1.88946
   A59        1.88232  -0.00013   0.00038  -0.01317  -0.00358   1.87874
   A60        1.94745  -0.00023   0.00052  -0.00304  -0.00038   1.94707
   A61        1.87738  -0.00004  -0.00039   0.01988   0.00555   1.88293
   A62        1.93885   0.00048  -0.00052  -0.00019  -0.00058   1.93827
   A63        1.92756  -0.00005   0.00007  -0.00851  -0.00248   1.92508
   A64        1.90603   0.00018  -0.00077  -0.01133  -0.00415   1.90188
   A65        1.88681   0.00059  -0.00072   0.00730   0.00144   1.88825
   A66        1.94837  -0.00030   0.00011  -0.00918  -0.00267   1.94570
   A67        1.87153   0.00017   0.00052   0.03124   0.00989   1.88142
   A68        1.92007  -0.00004   0.00050   0.00283   0.00135   1.92141
   A69        1.92908  -0.00056   0.00035  -0.01918  -0.00540   1.92368
   A70        1.90619   0.00031   0.00056   0.02757   0.00882   1.91501
   A71        1.93061  -0.00052   0.00096  -0.00127   0.00058   1.93120
   A72        2.03340  -0.00099   0.00188  -0.00538   0.00026   2.03367
   A73        1.84826   0.00019  -0.00160  -0.01283  -0.00546   1.84279
   A74        1.86284   0.00040  -0.00152  -0.00505  -0.00307   1.85977
   A75        1.87273   0.00073  -0.00067  -0.00451  -0.00203   1.87070
   A76        2.12923  -0.00119  -0.00058  -0.04306  -0.01349   2.11574
   A77        2.07685  -0.00006   0.00045   0.01875   0.00603   2.08288
   A78        2.07698   0.00125   0.00013   0.02484   0.00756   2.08454
   A79        2.10668  -0.00001  -0.00009  -0.00608  -0.00192   2.10475
   A80        2.11568   0.00004  -0.00007  -0.00145  -0.00052   2.11516
   A81        2.06065  -0.00003   0.00017   0.00797   0.00255   2.06320
   A82        1.93025   0.00006   0.00001   0.01214   0.00376   1.93402
   A83        1.94364  -0.00020   0.00088  -0.04052  -0.01145   1.93219
   A84        2.02188  -0.00006  -0.00135   0.04353   0.01152   2.03340
   A85        1.88572   0.00011  -0.00065  -0.01521  -0.00522   1.88050
   A86        2.05074   0.00004   0.00130   0.02015   0.00703   2.05776
   A87        1.59988   0.00002  -0.00014  -0.04222  -0.01266   1.58722
   A88        2.82105   0.00053   0.00176   0.00570   0.00317   2.82422
   A89        3.59754  -0.00013   0.00281   0.15794   0.05004   3.64758
    D1       -1.01640  -0.00005  -0.00030  -0.03318  -0.01021  -1.02661
    D2        1.09275   0.00001  -0.00016  -0.01725  -0.00525   1.08749
    D3        3.12196   0.00001  -0.00025  -0.01575  -0.00496   3.11701
    D4       -3.10402  -0.00003  -0.00048  -0.03760  -0.01175  -3.11577
    D5       -0.99488   0.00003  -0.00034  -0.02167  -0.00679  -1.00167
    D6        1.03433   0.00004  -0.00043  -0.02016  -0.00649   1.02784
    D7        1.10525  -0.00006  -0.00053  -0.03978  -0.01254   1.09271
    D8       -3.06880   0.00000  -0.00039  -0.02385  -0.00758  -3.07638
    D9       -1.03958   0.00000  -0.00048  -0.02234  -0.00728  -1.04686
   D10        2.11122  -0.00008   0.00014   0.02820   0.00864   2.11986
   D11       -1.01397   0.00001   0.00083   0.08952   0.02770  -0.98627
   D12       -0.01238  -0.00009   0.00005   0.01562   0.00474  -0.00764
   D13       -3.13757   0.00001   0.00074   0.07694   0.02380  -3.11377
   D14       -2.02833  -0.00021   0.00000   0.00528   0.00162  -2.02671
   D15        1.12967  -0.00011   0.00069   0.06659   0.02068   1.15035
   D16       -3.12130   0.00005   0.00073   0.05118   0.01602  -3.10527
   D17        0.03260   0.00008   0.00061   0.04426   0.01386   0.04647
   D18        0.00608  -0.00003   0.00014  -0.00205  -0.00056   0.00552
   D19       -3.12320   0.00000   0.00002  -0.00897  -0.00272  -3.12593
   D20        3.12439   0.00002  -0.00051  -0.03826  -0.01186   3.11252
   D21       -0.01056  -0.00008  -0.00061  -0.05545  -0.01719  -0.02775
   D22       -0.00465   0.00009   0.00002   0.00852   0.00264  -0.00202
   D23       -3.13960   0.00000  -0.00008  -0.00866  -0.00268   3.14090
   D24       -0.00537  -0.00003  -0.00024  -0.00508  -0.00169  -0.00707
   D25        3.13263  -0.00009  -0.00095  -0.03819  -0.01250   3.12013
   D26        3.12475  -0.00006  -0.00013   0.00138   0.00032   3.12508
   D27       -0.02043  -0.00012  -0.00084  -0.03173  -0.01048  -0.03091
   D28        0.00146  -0.00012  -0.00017  -0.01215  -0.00384  -0.00237
   D29       -3.14109  -0.00005  -0.00002  -0.02279  -0.00697   3.13512
   D30        3.13638  -0.00002  -0.00008   0.00502   0.00150   3.13788
   D31       -0.00617   0.00004   0.00008  -0.00562  -0.00164  -0.00781
   D32        0.00234   0.00009   0.00025   0.01047   0.00336   0.00570
   D33       -3.13556   0.00014   0.00098   0.04397   0.01386  -3.12170
   D34       -3.13827   0.00002   0.00009   0.02139   0.00658  -3.13169
   D35        0.00702   0.00007   0.00082   0.05489   0.01708   0.02410
   D36       -2.56654  -0.00011  -0.00175  -0.22615  -0.06971  -2.63625
   D37        1.61961  -0.00015  -0.00152  -0.18829  -0.05812   1.56149
   D38       -0.17727  -0.00003  -0.00117  -0.13516  -0.04170  -0.21897
   D39        0.57070  -0.00017  -0.00261  -0.26597  -0.08245   0.48825
   D40       -1.52634  -0.00021  -0.00238  -0.22811  -0.07086  -1.59719
   D41        2.95996  -0.00010  -0.00204  -0.17498  -0.05443   2.90553
   D42       -1.06181  -0.00001  -0.00007  -0.00975  -0.00297  -1.06479
   D43        3.09285  -0.00001  -0.00005  -0.00053  -0.00020   3.09266
   D44        1.06567   0.00001  -0.00002  -0.00133  -0.00037   1.06531
   D45        1.06490  -0.00001  -0.00016  -0.01216  -0.00386   1.06104
   D46       -1.06361  -0.00001  -0.00014  -0.00294  -0.00108  -1.06470
   D47       -3.09079   0.00002  -0.00011  -0.00374  -0.00126  -3.09205
   D48       -3.14111   0.00001  -0.00008  -0.01179  -0.00361   3.13846
   D49        1.01356   0.00001  -0.00006  -0.00257  -0.00083   1.01272
   D50       -1.01362   0.00003  -0.00003  -0.00336  -0.00101  -1.01463
   D51       -0.05887   0.00003   0.00020  -0.07010  -0.02081  -0.07968
   D52        3.08754  -0.00006  -0.00051  -0.10356  -0.03155   3.05599
   D53        2.07112   0.00004   0.00016  -0.07997  -0.02382   2.04730
   D54       -1.06565  -0.00005  -0.00055  -0.11343  -0.03456  -1.10021
   D55       -2.18776  -0.00002   0.00013  -0.07934  -0.02368  -2.21144
   D56        0.95865  -0.00010  -0.00058  -0.11280  -0.03442   0.92423
   D57       -3.13679  -0.00020  -0.00062  -0.03341  -0.01061   3.13579
   D58       -0.01627  -0.00001  -0.00052  -0.03806  -0.01193  -0.02819
   D59        0.00064  -0.00012  -0.00001  -0.00446  -0.00132  -0.00068
   D60        3.12116   0.00006   0.00009  -0.00911  -0.00264   3.11852
   D61        3.13828   0.00010   0.00048   0.01956   0.00632  -3.13859
   D62       -0.00438   0.00006   0.00060   0.03759   0.01187   0.00749
   D63        0.00037   0.00003  -0.00006  -0.00606  -0.00190  -0.00153
   D64        3.14090   0.00000   0.00006   0.01198   0.00365  -3.13864
   D65       -0.00142   0.00017   0.00008   0.01336   0.00407   0.00264
   D66       -3.13131   0.00009  -0.00001   0.04105   0.01230  -3.11902
   D67       -3.12341   0.00000  -0.00001   0.01772   0.00530  -3.11811
   D68        0.02989  -0.00008  -0.00011   0.04541   0.01353   0.04342
   D69       -0.00129   0.00007   0.00012   0.01483   0.00458   0.00328
   D70       -3.13944  -0.00005   0.00019   0.02210   0.00685  -3.13259
   D71        3.14137   0.00011   0.00000  -0.00324  -0.00098   3.14038
   D72        0.00322  -0.00001   0.00007   0.00403   0.00129   0.00451
   D73        0.00164  -0.00014  -0.00012  -0.01706  -0.00523  -0.00359
   D74        3.13072  -0.00006  -0.00002  -0.04644  -0.01390   3.11682
   D75        3.13970  -0.00003  -0.00020  -0.02453  -0.00757   3.13214
   D76       -0.01441   0.00006  -0.00010  -0.05391  -0.01624  -0.03064
   D77        0.49789   0.00002   0.00071  -0.02843  -0.00770   0.49019
   D78        2.62928  -0.00013   0.00138  -0.08082  -0.02286   2.60641
   D79       -1.87762  -0.00001   0.00140  -0.13216  -0.03826  -1.91588
   D80       -2.62922  -0.00008   0.00060   0.00568   0.00239  -2.62682
   D81       -0.49783  -0.00022   0.00127  -0.04671  -0.01277  -0.51060
   D82        1.27846  -0.00010   0.00129  -0.09805  -0.02817   1.25029
   D83       -2.04816   0.00002   0.00093   0.09164   0.02846  -2.01970
   D84        2.11190   0.00000   0.00080   0.11188   0.03423   2.14613
   D85        0.02294  -0.00008  -0.00040   0.11010   0.03267   0.05561
   D86        0.90120   0.00007   0.00231   0.30691   0.09446   0.99566
   D87       -1.22192   0.00005   0.00218   0.32715   0.10023  -1.12169
   D88        2.97230  -0.00003   0.00098   0.32537   0.09867   3.07097
   D89        3.12821   0.00008   0.00181  -0.02433  -0.00549   3.12272
   D90        1.09743  -0.00054   0.00201  -0.05936  -0.01580   1.08164
   D91       -1.02792  -0.00005   0.00198  -0.03453  -0.00836  -1.03628
   D92       -1.04690   0.00020   0.00173  -0.01920  -0.00402  -1.05093
   D93       -3.07768  -0.00043   0.00193  -0.05423  -0.01433  -3.09201
   D94        1.08015   0.00007   0.00191  -0.02941  -0.00689   1.07326
   D95        1.03476   0.00043   0.00095  -0.00001   0.00092   1.03568
   D96       -0.99602  -0.00020   0.00115  -0.03504  -0.00939  -1.00541
   D97       -3.12138   0.00029   0.00112  -0.01022  -0.00195  -3.12332
   D98        1.14928  -0.00002   0.00520  -0.01050   0.00203   1.15131
   D99       -0.87829  -0.00014   0.00626  -0.01050   0.00310  -0.87519
   D100      -3.02265   0.00006   0.00495   0.00083   0.00517  -3.01748
   D101      -3.01497  -0.00003   0.00464  -0.02904  -0.00408  -3.01905
   D102       1.24065  -0.00015   0.00570  -0.02904  -0.00301   1.23764
   D103      -0.90371   0.00005   0.00439  -0.01772  -0.00094  -0.90465
   D104      -0.95148  -0.00019   0.00580  -0.00059   0.00562  -0.94587
   D105      -2.97905  -0.00030   0.00686  -0.00059   0.00669  -2.97236
   D106       1.15978  -0.00010   0.00555   0.01074   0.00875   1.16853
   D107       2.69579  -0.00014   0.02724   0.04945   0.04219   2.73798
   D108      -0.46331  -0.00011   0.02681   0.08591   0.05252  -0.41079
   D109      -1.45329  -0.00008   0.02805   0.07783   0.05147  -1.40182
   D110       1.67079  -0.00006   0.02762   0.11429   0.06181   1.73259
   D111       0.52163   0.00066   0.02517   0.05872   0.04289   0.56451
   D112      -2.63748   0.00069   0.02474   0.09518   0.05322  -2.58426
   D113      -0.72249  -0.00008   0.00143  -0.10202  -0.02921  -0.75170
   D114       1.45859   0.00014   0.00136  -0.04371  -0.01149   1.44710
   D115      -2.78840   0.00025   0.00161  -0.04988  -0.01339  -2.80178
   D116       2.53112  -0.00029   0.00005  -0.22002  -0.06613   2.46499
   D117      -1.57099  -0.00008  -0.00001  -0.16171  -0.04840  -1.61939
   D118       0.46522   0.00003   0.00023  -0.16788  -0.05030   0.41491
   D119      -3.10027  -0.00018   0.00088  -0.06370  -0.01821  -3.11848
   D120       0.06217  -0.00037   0.00063  -0.08908  -0.02607   0.03610
   D121       0.02434  -0.00018   0.00046  -0.02904  -0.00828   0.01607
   D122      -3.09641  -0.00037   0.00021  -0.05442  -0.01614  -3.11254
         Item               Value     Threshold  Converged?
 Maximum Force            0.001435     0.000450     NO 
 RMS     Force            0.000281     0.000300     YES
 Maximum Displacement     0.333555     0.001800     NO 
 RMS     Displacement     0.068037     0.001200     NO 
 Predicted change in Energy=-2.383654D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.073189    2.764404    0.374401
      3          6           0       -2.712259    2.338616   -0.102998
      4          6           0       -2.220669    1.130047   -0.568683
      5          7           0       -1.604544    3.199819   -0.111033
      6          6           0       -0.506580    2.529262   -0.559012
      7          7           0       -0.844187    1.254028   -0.845714
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.899310    1.526415    1.474818
     10          6           0        4.011800    0.909327    0.427110
     11          6           0        2.633903    0.829247    0.305484
     12          7           0        4.507247    0.255935   -0.712338
     13          6           0        3.467888   -0.192225   -1.472664
     14          7           0        2.302598    0.143149   -0.882144
     15          1           0       -3.684431    2.558068    2.532350
     16          1           0       -5.078763    3.577191    2.131347
     17          1           0       -3.445986    4.211485    1.923054
     18          1           0       -4.748658    1.905122    0.305196
     19          1           0       -4.479970    3.530977   -0.299604
     20          1           0       -2.758654    0.209409   -0.724903
     21          1           0       -1.623579    4.172663    0.175402
     22          1           0        0.471929    2.970162   -0.664602
     23          1           0        3.535049    3.116003    2.135422
     24          1           0        3.427450    1.620715    3.102837
     25          1           0        4.806134    2.709452    3.295722
     26          1           0        5.502059    0.737517    1.947234
     27          1           0        5.609454    2.211990    0.990627
     28          1           0        1.884199    1.194386    0.987326
     29          1           0        5.490189    0.132771   -0.933362
     30          1           0        3.582805   -0.734370   -2.397503
     31          8           0        0.433707   -0.235230   -3.588923
     32          1           0        0.104117   -1.023251   -4.062740
     33          1           0        0.654136    0.489029   -4.205568
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -2.081866   -3.506396    3.246935
     36          1           0       -3.383376   -2.582183    2.475730
     37          1           0       -3.601648   -4.299915    2.829089
     38          6           0       -2.325427   -3.921320    1.104827
     39          1           0       -3.158287   -3.973952    0.393579
     40          1           0       -1.874656   -4.921355    1.168747
     41          6           0       -1.276228   -2.891529    0.619766
     42          1           0       -0.387156   -2.933467    1.267965
     43          1           0       -1.663382   -1.870239    0.716476
     44          6           0       -0.780015   -3.049806   -0.805751
     45          8           0       -0.275298   -2.050858   -1.455082
     46          7           0       -0.859071   -4.249519   -1.399633
     47          1           0       -0.514487   -4.381581   -2.345443
     48          1           0       -1.272299   -5.044151   -0.924803
     49         30           0        0.407426   -0.192650   -1.517158
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551479   0.000000
     3  C    2.547232   1.503775   0.000000
     4  C    3.724955   2.644308   1.385338   0.000000
     5  N    3.131991   2.553320   1.403128   2.207490   0.000000
     6  C    4.352410   3.694219   2.260379   2.212691   1.362298
     7  N    4.660381   3.767808   2.284218   1.409547   2.214498
     8  C    8.270355   8.486210   7.326750   7.158849   6.376772
     9  C    9.143531   9.124105   7.815699   7.418026   6.900386
    10  C    8.538228   8.295248   6.894697   6.315377   6.089275
    11  C    7.300410   6.981023   5.570144   4.941814   4.874170
    12  N    9.444479   9.005404   7.538575   6.785983   6.810433
    13  C    8.935430   8.307897   6.817283   5.909760   6.252165
    14  N    7.607003   7.007179   5.529551   4.640278   5.020319
    15  H    1.096059   2.202374   2.817506   3.714599   3.424215
    16  H    1.094766   2.181435   3.482343   4.631131   4.152214
    17  H    1.097916   2.210374   2.854976   4.147942   2.924361
    18  H    2.180922   1.095177   2.121665   2.784804   3.425630
    19  H    2.179307   1.098812   2.141304   3.307765   2.900569
    20  H    4.220645   3.076439   2.218658   1.077686   3.263642
    21  H    3.069863   2.832558   2.150921   3.188682   1.014314
    22  H    5.184805   4.666901   3.294435   3.262715   2.161231
    23  H    7.605782   7.817295   6.681595   6.662169   5.609723
    24  H    7.782381   8.063001   6.963389   6.754411   6.176042
    25  H    9.008809   9.347701   8.259240   8.173378   7.276209
    26  H    9.904202   9.912994   8.616379   8.131694   7.797640
    27  H    9.769329   9.717946   8.394221   8.056853   7.364185
    28  H    6.366365   6.191213   4.860606   4.390359   4.171268
    29  H   10.437873  10.004696   8.534366   7.783629   7.772917
    30  H    9.624676   8.862230   7.371283   6.364035   6.900317
    31  O    7.880569   6.709535   5.354760   4.246356   5.296201
    32  H    8.414909   7.175266   5.908779   4.716965   6.030740
    33  H    8.160075   6.964270   5.620023   4.679994   5.405112
    34  C    6.993337   6.770088   6.441330   5.635331   7.349432
    35  H    7.236605   7.179120   6.766359   6.006231   7.515125
    36  H    5.964234   5.785968   5.595936   4.939735   6.579296
    37  H    7.687109   7.493494   7.311515   6.552591   8.299323
    38  C    7.469795   6.948892   6.387118   5.322397   7.260069
    39  H    7.476393   6.800211   6.347759   5.277867   7.357428
    40  H    8.540323   8.033395   7.417957   6.305382   8.225829
    41  C    6.902963   6.314490   5.471653   4.298540   6.143808
    42  H    7.264371   6.844782   5.922879   4.821534   6.403192
    43  H    5.813770   5.234893   4.414311   3.311181   5.137482
    44  C    7.623973   6.785484   5.767366   4.427511   6.341947
    45  O    7.336915   6.399823   5.199460   3.832535   5.580589
    46  N    8.819669   7.916621   6.965565   5.611075   7.596635
    47  H    9.440627   8.433684   7.417534   6.037050   7.978624
    48  H    9.225661   8.396812   7.566643   6.256752   8.290696
    49  Zn   6.589128   5.691931   4.259059   3.091281   4.187369
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349962   0.000000
     8  C    5.580103   6.103329   0.000000
     9  C    5.862236   6.200550   1.543549   0.000000
    10  C    4.900243   5.031849   2.543659   1.505378   0.000000
    11  C    3.674240   3.688198   3.066980   2.643001   1.385570
    12  N    5.507266   5.445348   3.874212   2.559587   1.403827
    13  C    4.902820   4.591155   4.779992   3.700046   2.262387
    14  N    3.699923   3.337309   4.442897   3.769829   2.285289
    15  H    4.433519   4.602046   7.801212   8.709954   8.147537
    16  H    5.407499   5.673766   9.290933  10.207775   9.626020
    17  H    4.198885   4.814768   7.825397   8.778069   8.292206
    18  H    4.373972   4.122306   9.151787   9.725982   8.817714
    19  H    4.105917   4.324541   9.141373   9.753858   8.916912
    20  H    3.237449   2.184264   7.895120   8.075748   6.903338
    21  H    2.118448   3.188819   6.492610   7.158156   6.516918
    22  H    1.078435   2.170272   4.912731   5.124766   4.239051
    23  H    4.892750   5.615320   1.096880   2.196451   2.831084
    24  H    5.450797   5.828584   1.097172   2.196750   2.829673
    25  H    6.566305   7.155129   1.094121   2.173465   3.478556
    26  H    6.752433   6.952853   2.170756   1.099474   2.135689
    27  H    6.317271   6.777855   2.172691   1.099436   2.137050
    28  H    3.144659   3.287504   2.939350   3.072261   2.218510
    29  H    6.468736   6.433445   4.331847   2.844418   2.153963
    30  H    5.545666   5.095098   5.832297   4.673243   3.296090
    31  O    4.207958   3.372847   7.598575   6.977569   5.499207
    32  H    5.026869   4.053953   8.421519   7.756238   6.258082
    33  H    4.336725   3.757501   7.810502   7.166900   5.736921
    34  C    7.207557   6.197834   9.107967   9.344581   8.465163
    35  H    7.307252   6.398692   8.508483   8.786718   8.036342
    36  H    6.603975   5.674150   8.938490   9.299747   8.430665
    37  H    8.227778   7.207916  10.146807  10.394540   9.532592
    38  C    6.905546   5.725635   9.061422   9.056022   7.997181
    39  H    7.087367   5.850016   9.836793   9.815701   8.675119
    40  H    7.769715   6.576874   9.473310   9.357032   8.318488
    41  C    5.600611   4.418136   7.721784   7.641114   6.515126
    42  H    5.761381   4.712921   7.012295   6.919542   5.901264
    43  H    4.724476   3.587835   7.351673   7.428410   6.325932
    44  C    5.591211   4.304497   7.985087   7.641828   6.336890
    45  O    4.672679   3.408406   7.362775   6.939580   5.539364
    46  N    6.839793   5.531372   9.118105   8.647707   7.326395
    47  H    7.138007   5.841059   9.485096   8.877388   7.494534
    48  H    7.620807   6.313207   9.741702   9.328412   8.074235
    49  Zn   3.026922   2.027375   6.043226   5.664285   4.240995
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207729   0.000000
    13  C    2.213763   1.363528   0.000000
    14  N    1.411013   2.214053   1.348736   0.000000
    15  H    6.918750   9.106668   8.646382   7.303090   0.000000
    16  H    8.388695  10.536075  10.012124   8.680915   1.773013
    17  H    7.142907   9.265289   8.872723   7.580681   1.778169
    18  H    7.460544   9.456583   8.664368   7.364410   2.553259
    19  H    7.633654   9.574253   8.854758   7.603944   3.098289
    20  H    5.524996   7.266061   6.284130   5.064128   4.121039
    21  H    5.414934   7.329111   6.905897   5.724532   3.522674
    22  H    3.193542   4.863444   4.430510   3.375007   5.259815
    23  H    3.064308   4.151493   4.895626   4.411632   7.251878
    24  H    3.013522   4.193345   4.921746   4.396426   7.196037
    25  H    4.146719   4.708888   5.740046   5.505286   8.526156
    26  H    3.306066   2.880086   4.086315   4.312215   9.383409
    27  H    3.351910   2.817996   4.053931   4.326970   9.427247
    28  H    1.077168   3.263423   3.237639   2.185195   5.937708
    29  H    3.190327   1.014986   2.118058   3.188019  10.102816
    30  H    3.263656   2.162192   1.078172   2.169165   9.378503
    31  O    4.597867   5.010959   3.699548   3.310978   7.888698
    32  H    5.377077   5.678826   4.325975   4.038564   8.406792
    33  H    4.938099   5.206097   3.981215   3.725883   8.276692
    34  C    7.374377   8.907638   8.205015   7.205280   6.163084
    35  H    7.049001   8.558469   8.003631   7.042159   6.313207
    36  H    7.249515   8.971099   8.260843   7.143742   5.149371
    37  H    8.459255   9.952470   9.238860   8.268869   6.864899
    38  C    6.913884   8.212002   7.356093   6.471984   6.772531
    39  H    7.525155   8.824705   7.854331   6.956958   6.893364
    40  H    7.358108   8.430392   7.608186   6.877849   7.815144
    41  C    5.406670   6.717858   5.845609   4.926764   6.257438
    42  H    4.920486   6.168392   5.466883   4.617717   6.528986
    43  H    5.091444   6.681227   5.825633   4.726343   5.195377
    44  C    5.285522   6.236328   5.162870   4.438840   7.143305
    45  O    4.456238   5.361502   4.179267   3.433289   6.983123
    46  N    6.395480   7.040516   5.932078   5.436863   8.353825
    47  H    6.640219   7.027902   5.845662   5.527241   9.055393
    48  H    7.160225   7.844692   6.805197   6.299983   8.692757
    49  Zn   3.053441   4.202082   3.060785   2.026741   6.380302
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.763994   0.000000
    18  H    2.497922   3.103825   0.000000
    19  H    2.504039   2.544095   1.755387   0.000000
    20  H    4.988289   4.847754   2.810100   3.765186   0.000000
    21  H    4.014798   2.525265   3.863251   2.965865   4.219755
    22  H    6.244678   4.856636   5.415658   4.996903   4.249949
    23  H    8.626150   7.069656   8.569466   8.387018   7.499363
    24  H    8.782213   7.439631   8.646180   8.817766   7.410213
    25  H    9.990992   8.499283  10.044114   9.991646   8.924217
    26  H   10.956799   9.598779  10.446855  10.606253   8.698195
    27  H   10.835267   9.320322  10.385300  10.256749   8.773746
    28  H    7.447778   6.195914   6.705613   6.900615   5.045592
    29  H   11.530795  10.229871  10.464666  10.552418   8.251833
    30  H   10.682827   9.619387   9.147938   9.359632   6.625890
    31  O    8.811548   8.075097   6.826578   7.010575   4.311784
    32  H    9.294785   8.708354   7.155673   7.477703   4.566844
    33  H    9.086219   8.260006   7.179310   7.132254   4.882659
    34  C    7.470100   7.805360   6.171481   7.782052   4.954650
    35  H    7.771946   7.948533   6.711940   8.237322   5.480944
    36  H    6.397720   6.816399   5.168280   6.802626   4.292704
    37  H    8.044720   8.560904   6.796187   8.478387   5.803059
    38  C    8.053711   8.250313   6.360729   7.883604   4.538558
    39  H    7.982972   8.332074   6.091027   7.651884   4.348703
    40  H    9.133356   9.297679   7.456969   8.965804   5.540045
    41  C    7.654312   7.540506   5.929973   7.235868   3.690736
    42  H    8.071263   7.799739   6.584950   7.810086   4.412844
    43  H    6.583402   6.451425   4.892998   6.175656   2.757196
    44  C    8.427507   8.202447   6.444815   7.566542   3.813663
    45  O    8.222572   7.789866   6.225696   7.083168   3.436426
    46  N    9.567185   9.450978   7.477629   8.652000   4.893436
    47  H   10.208640  10.032674   8.029740   9.084002   5.360935
    48  H    9.907409   9.924818   7.867042   9.176756   5.463433
    49  Zn   7.590887   6.788244   5.857202   6.263743   3.288371
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557885   0.000000
    23  H    5.618688   4.152602   0.000000
    24  H    6.371437   4.974907   1.784196   0.000000
    25  H    7.295107   5.876858   1.768399   1.767292   0.000000
    26  H    8.106438   6.091682   3.092206   2.533665   2.488225
    27  H    7.538276   5.450575   2.535932   3.093894   2.491236
    28  H    4.672672   2.806555   2.781373   2.653067   4.020176
    29  H    8.255652   5.771131   4.705282   4.770720   4.999237
    30  H    7.602976   5.138487   5.947693   5.985339   6.765297
    31  O    6.150780   4.339084   7.322377   7.562187   8.671078
    32  H    6.924183   5.256422   8.204994   8.329501   9.496789
    33  H    6.160361   4.327547   7.443709   7.898402   8.856563
    34  C    8.163129   7.985021   9.258426   8.177983   9.944119
    35  H    8.283254   7.985474   8.754505   7.527323   9.278130
    36  H    7.349581   7.453428   8.969377   8.027762   9.784776
    37  H    9.096120   9.036256  10.315496   9.194402  10.956267
    38  C    8.177345   7.645168   9.215813   8.234184   9.981298
    39  H    8.292785   7.906892   9.904657   9.056065  10.794551
    40  H    9.151554   8.434670   9.736452   8.640122  10.362731
    41  C    7.086672   6.250206   7.844491   6.974996   8.690619
    42  H    7.295171   6.271018   7.261698   6.217600   7.932502
    43  H    6.067208   5.467761   7.341642   6.618010   8.335509
    44  C    7.337460   6.150390   8.080066   7.402269   9.010893
    45  O    6.573321   5.137494   7.355740   6.925707   8.429214
    46  N    8.602230   7.378050   9.276627   8.550213  10.127595
    47  H    8.986648   7.605680   9.627598   9.013888  10.507830
    48  H    9.288892   8.206049   9.953073   9.095601  10.718140
    49  Zn   5.103499   3.276338   5.836998   5.809749   7.136851
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760881   0.000000
    28  H    3.770817   3.861742   0.000000
    29  H    2.943415   2.835333   4.221283   0.000000
    30  H    4.972597   4.926232   4.249991   2.556121   0.000000
    31  O    7.568583   7.331406   5.008970   5.723237   3.403739
    32  H    8.267881   8.143220   5.795669   6.335548   3.867524
    33  H    7.837159   7.384051   5.383004   5.849928   3.652794
    34  C    9.430068  10.369656   6.891076   9.766047   8.581648
    35  H    8.787260   9.846181   6.552318   9.383733   8.463587
    36  H    9.500035  10.298574   6.650201   9.886002   8.700028
    37  H   10.441785  11.429316   7.979597  10.791953   9.573231
    38  C    9.147893  10.029600   6.626101   9.037351   7.571669
    39  H    9.980650  10.746890   7.245062   9.665510   7.982941
    40  H    9.329780  10.340612   7.180822   9.176274   7.748088
    41  C    7.802392   8.578815   5.178620   7.572516   6.112892
    42  H    6.972831   7.906452   4.719850   6.985044   5.833718
    43  H    7.723904   8.344693   4.695809   7.609704   6.205606
    44  C    7.834998   8.469875   5.322249   7.032819   5.189327
    45  O    7.261449   7.667051   4.600043   6.187186   4.184048
    46  N    8.748486   9.450199   6.546695   7.728840   5.751720
    47  H    8.990609   9.597250   6.924771   7.643918   5.485678
    48  H    9.357788  10.182287   7.248383   8.516562   6.656958
    49  Zn   6.230770   6.255588   3.221361   5.126519   3.339386
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976785   0.000000
    33  H    0.976418   1.615522   0.000000
    34  C    7.682260   7.637354   8.587294   0.000000
    35  H    7.984835   8.023458   8.887572   1.093947   0.000000
    36  H    7.540446   7.572613   8.388897   1.093795   1.772810
    37  H    8.602130   8.483309   9.514835   1.092233   1.764655
    38  C    6.575056   6.403533   7.518595   1.543524   2.195475
    39  H    6.537644   6.261685   7.456871   2.164509   3.085277
    40  H    7.065672   6.817566   8.034320   2.156068   2.522679
    41  C    5.262401   5.227014   6.199865   2.555195   2.815872
    42  H    5.616374   5.683897   6.538909   2.845897   2.667698
    43  H    5.060385   5.165496   5.929887   2.734360   3.042262
    44  C    4.140169   3.936571   5.112621   3.945586   4.281070
    45  O    2.890063   2.828394   3.857466   4.965193   5.243210
    46  N    4.751714   4.292864   5.711121   4.444484   4.861898
    47  H    4.431427   3.822324   5.343088   5.452750   5.873442
    48  H    5.756189   5.282878   6.714957   4.064471   4.519235
    49  Zn   2.072369   2.694788   2.784440   6.180541   6.314591
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.767233   0.000000
    38  C    2.189045   2.178338   0.000000
    39  H    2.514566   2.496904   1.096494   0.000000
    40  H    3.075088   2.474960   1.098795   1.773743   0.000000
    41  C    2.824955   3.503176   1.548087   2.182876   2.186250
    42  H    3.249528   3.825866   2.181596   3.086475   2.484794
    43  H    2.561292   3.758103   2.189989   2.600887   3.091681
    44  C    4.214769   4.768276   2.607325   2.819329   2.932504
    45  O    5.039220   5.871711   3.775552   3.927781   4.205018
    46  N    4.916357   5.040472   2.920657   2.928812   2.842420
    47  H    5.891695   6.026028   3.923736   3.828587   3.806697
    48  H    4.699102   4.480118   2.547396   2.537796   2.181940
    49  Zn   6.001933   7.199456   5.314721   5.537460   5.897680
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101077   0.000000
    43  H    1.096483   1.750242   0.000000
    44  C    1.517688   2.113805   2.118700   0.000000
    45  O    2.452261   2.864698   2.583615   1.293935   0.000000
    46  N    2.469034   3.011773   3.284176   1.340991   2.275517
    47  H    3.404845   3.894863   4.123366   2.052993   2.506437
    48  H    2.649432   3.169652   3.594504   2.057651   3.199220
    49  Zn   3.832111   3.987523   3.477308   3.174815   1.980631
                   46         47         48         49
    46  N    0.000000
    47  H    1.015251   0.000000
    48  H    1.013736   1.741119   0.000000
    49  Zn   4.251589   4.368423   5.168115   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.225757   -4.597476    0.988970
      2          6           0        3.311153   -3.778357   -0.325883
      3          6           0        2.092550   -2.931637   -0.569623
      4          6           0        1.920803   -1.567716   -0.741041
      5          7           0        0.795496   -3.463530   -0.628857
      6          6           0       -0.103041   -2.458326   -0.823932
      7          7           0        0.549643   -1.278671   -0.893341
      8          6           0       -4.329487   -1.728491    2.745668
      9          6           0       -4.936263   -0.580582    1.911000
     10          6           0       -3.968063    0.000884    0.915686
     11          6           0       -2.626773   -0.245195    0.670345
     12          7           0       -4.325239    0.984942   -0.019614
     13          6           0       -3.242190    1.307531   -0.782601
     14          7           0       -2.182065    0.571457   -0.390914
     15          1           0        3.097769   -3.944361    1.859835
     16          1           0        4.146573   -5.172850    1.128807
     17          1           0        2.395374   -5.315523    0.971893
     18          1           0        4.188030   -3.122831   -0.297838
     19          1           0        3.464144   -4.461303   -1.172975
     20          1           0        2.677598   -0.801091   -0.771946
     21          1           0        0.567008   -4.447619   -0.538333
     22          1           0       -1.167871   -2.605290   -0.910879
     23          1           0       -4.017486   -2.565745    2.109424
     24          1           0       -3.465892   -1.387004    3.329944
     25          1           0       -5.074847   -2.108071    3.450975
     26          1           0       -5.281664    0.215731    2.585853
     27          1           0       -5.826955   -0.945710    1.379862
     28          1           0       -1.970030   -0.923966    1.188273
     29          1           0       -5.248764    1.396128   -0.110305
     30          1           0       -3.252579    2.044959   -1.569078
     31          8           0       -0.414603    1.032818   -3.152399
     32          1           0        0.090626    1.794342   -3.497266
     33          1           0       -0.850947    0.535817   -3.870721
     34          6           0        3.957956    2.034324    3.084173
     35          1           0        3.216408    2.032872    3.888427
     36          1           0        4.183271    0.996107    2.823932
     37          1           0        4.871003    2.487492    3.476547
     38          6           0        3.457402    2.818611    1.852587
     39          1           0        4.238134    2.809463    1.082734
     40          1           0        3.294884    3.862767    2.153712
     41          6           0        2.148168    2.214239    1.289369
     42          1           0        1.335624    2.340248    2.021669
     43          1           0        2.251621    1.131909    1.147476
     44          6           0        1.643565    2.791919   -0.020226
     45          8           0        0.858460    2.114260   -0.793955
     46          7           0        2.012239    4.030808   -0.377283
     47          1           0        1.669920    4.443496   -1.239397
     48          1           0        2.646027    4.575767    0.196296
     49         30           0       -0.299586    0.545475   -1.141433
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1999328      0.1581430      0.1202475
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1916.8793012599 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47368.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.87D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999943   -0.005535    0.003239    0.008550 Ang=  -1.22 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09180384     A.U. after   11 cycles
            NFock= 11  Conv=0.69D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47368.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000166382    0.000135315   -0.000311581
      3        6          -0.000251810   -0.000224712    0.000530331
      4        6           0.000280990   -0.000336809    0.000341219
      5        7          -0.000162767    0.000330523   -0.000314003
      6        6          -0.000153380    0.000243251    0.000261733
      7        7          -0.000090754    0.000308379   -0.000187026
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000110180   -0.000361827    0.000253941
     10        6          -0.000475452    0.000701144    0.000053577
     11        6           0.000600446   -0.000088925    0.000014351
     12        7           0.000178710   -0.000621284   -0.000167003
     13        6           0.000191227    0.000014862    0.000296184
     14        7          -0.000205517    0.000162417   -0.000020836
     15        1          -0.000042535    0.000011340    0.000084881
     16        1           0.000024296   -0.000059682   -0.000057494
     17        1          -0.000078782    0.000228874    0.000247960
     18        1           0.000167492   -0.000167767    0.000011158
     19        1          -0.000008142    0.000158547   -0.000153228
     20        1          -0.000169956   -0.000006666   -0.000072747
     21        1           0.000137679    0.000140936   -0.000012832
     22        1          -0.000008845    0.000037597   -0.000017726
     23        1          -0.000049913    0.000168535   -0.000014997
     24        1           0.000106608    0.000083912    0.000081782
     25        1           0.000061103    0.000066496    0.000104552
     26        1           0.000212300   -0.000033714    0.000035329
     27        1          -0.000007497    0.000030387   -0.000077505
     28        1          -0.000044413    0.000117763    0.000012338
     29        1           0.000007565    0.000079388    0.000016852
     30        1          -0.000026259    0.000113294   -0.000197354
     31        8           0.000919710    0.000483430    0.000207535
     32        1          -0.000182189   -0.000155928    0.000277524
     33        1          -0.000536223    0.000038086   -0.000111717
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.001689124    0.000042686    0.001463815
     36        1          -0.001463125    0.002142442    0.000349491
     37        1          -0.001414008   -0.000992019    0.000773491
     38        6           0.000838005    0.001131392    0.001960891
     39        1          -0.000879175   -0.000107216   -0.001454652
     40        1           0.000417742   -0.000991127   -0.000606269
     41        6           0.001587013   -0.000275734   -0.000263412
     42        1           0.000076340   -0.000638991    0.001062092
     43        1          -0.001587037    0.000199067   -0.000244064
     44        6          -0.000984628    0.000817812   -0.000277290
     45        8           0.000387506   -0.000795256   -0.000053597
     46        7           0.000049423    0.000954818   -0.000236301
     47        1           0.000049557   -0.000339398    0.000056448
     48        1           0.000100748   -0.000188350   -0.000047834
     49       30          -0.000083161   -0.001032037   -0.001370906
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002142442 RMS     0.000550119

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.002568502 RMS     0.000398790
 Search for a local minimum.
 Step number  98 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   97   98
 DE=  5.04D-05 DEPred=-2.38D-04 R=-2.11D-01
 Trust test=-2.11D-01 RLast= 3.23D-01 DXMaxT set to 1.33D-01
 ITU= -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00039   0.00065   0.00135   0.00166   0.00231
     Eigenvalues ---    0.00242   0.00248   0.00342   0.00403   0.00598
     Eigenvalues ---    0.00758   0.00938   0.01262   0.01377   0.01533
     Eigenvalues ---    0.01905   0.01929   0.02005   0.02039   0.02093
     Eigenvalues ---    0.02256   0.02291   0.02415   0.02427   0.03050
     Eigenvalues ---    0.03200   0.03460   0.03585   0.03755   0.03981
     Eigenvalues ---    0.04079   0.04111   0.04288   0.04455   0.04570
     Eigenvalues ---    0.04724   0.04892   0.05292   0.05338   0.05347
     Eigenvalues ---    0.05394   0.05468   0.05526   0.05545   0.05592
     Eigenvalues ---    0.05905   0.06555   0.08559   0.09522   0.09541
     Eigenvalues ---    0.10015   0.10877   0.11376   0.11770   0.12532
     Eigenvalues ---    0.12770   0.13018   0.13226   0.13560   0.13892
     Eigenvalues ---    0.14387   0.15297   0.15345   0.15782   0.15788
     Eigenvalues ---    0.15864   0.15984   0.15995   0.15999   0.16007
     Eigenvalues ---    0.16026   0.16029   0.16041   0.16069   0.16089
     Eigenvalues ---    0.16117   0.16191   0.16203   0.16397   0.16505
     Eigenvalues ---    0.16573   0.20006   0.21241   0.21912   0.22350
     Eigenvalues ---    0.22985   0.23274   0.23740   0.23987   0.24964
     Eigenvalues ---    0.24990   0.25441   0.25942   0.26789   0.27742
     Eigenvalues ---    0.28094   0.29551   0.31825   0.32328   0.32521
     Eigenvalues ---    0.32835   0.33503   0.33661   0.33815   0.33925
     Eigenvalues ---    0.33954   0.33991   0.34062   0.34126   0.34148
     Eigenvalues ---    0.34171   0.34202   0.34276   0.34447   0.35456
     Eigenvalues ---    0.36236   0.36335   0.36437   0.36918   0.39085
     Eigenvalues ---    0.39515   0.40278   0.42671   0.43148   0.44882
     Eigenvalues ---    0.45132   0.45140   0.45307   0.45723   0.46901
     Eigenvalues ---    0.50770   0.51042   0.51499   0.51929   0.53380
     Eigenvalues ---    0.53956   0.56386   0.701411000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    98   97   96
 RFO step:  Lambda=-9.94226462D-05.
 DidBck=T Rises=F RFO-DIIS coefs:    0.40733    1.07561   -0.48294
 Iteration  1 RMS(Cart)=  0.12821253 RMS(Int)=  0.01682339
 Iteration  2 RMS(Cart)=  0.04654853 RMS(Int)=  0.00151390
 Iteration  3 RMS(Cart)=  0.00189841 RMS(Int)=  0.00060023
 New curvilinear step failed, DQL= 5.02D-05 SP=-6.37D-02.
 ITry= 1 IFail=1 DXMaxC= 8.36D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.12270506 RMS(Int)=  0.01331195
 Iteration  2 RMS(Cart)=  0.03609280 RMS(Int)=  0.00097112
 Iteration  3 RMS(Cart)=  0.00116591 RMS(Int)=  0.00051575
 New curvilinear step failed, DQL= 3.54D-05 SP=-4.74D-02.
 ITry= 2 IFail=1 DXMaxC= 7.78D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11755092 RMS(Int)=  0.01000421
 Iteration  2 RMS(Cart)=  0.02580664 RMS(Int)=  0.00059757
 Iteration  3 RMS(Cart)=  0.00062571 RMS(Int)=  0.00043800
 New curvilinear step failed, DQL= 2.45D-05 SP=-2.90D-02.
 ITry= 3 IFail=1 DXMaxC= 7.19D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.11281662 RMS(Int)=  0.00714999
 Iteration  2 RMS(Cart)=  0.01592507 RMS(Int)=  0.00039280
 Iteration  3 RMS(Cart)=  0.00027163 RMS(Int)=  0.00036701
 New curvilinear step failed, DQL= 1.32D-05 SP=-1.57D-02.
 ITry= 4 IFail=1 DXMaxC= 6.59D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.10815675 RMS(Int)=  0.00538751
 Iteration  2 RMS(Cart)=  0.00808991 RMS(Int)=  0.00030413
 Iteration  3 RMS(Cart)=  0.00008230 RMS(Int)=  0.00030280
 New curvilinear step failed, DQL= 1.27D-05 SP=-1.93D-03.
 ITry= 5 IFail=1 DXMaxC= 5.99D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.09692054 RMS(Int)=  0.00439793
 Iteration  2 RMS(Cart)=  0.00608246 RMS(Int)=  0.00024595
 Iteration  3 RMS(Cart)=  0.00004211 RMS(Int)=  0.00024538
 New curvilinear step failed, DQL= 2.04D-05 SP=-3.59D-04.
 ITry= 6 IFail=1 DXMaxC= 5.39D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.08446451 RMS(Int)=  0.00354095
 Iteration  2 RMS(Cart)=  0.00479575 RMS(Int)=  0.00019500
 Iteration  3 RMS(Cart)=  0.00002648 RMS(Int)=  0.00019473
 New curvilinear step failed, DQL= 2.19D-05 SP=-2.01D-04.
 ITry= 7 IFail=1 DXMaxC= 4.78D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07284547 RMS(Int)=  0.00278763
 Iteration  2 RMS(Cart)=  0.00370270 RMS(Int)=  0.00015097
 Iteration  3 RMS(Cart)=  0.00001520 RMS(Int)=  0.00015086
 New curvilinear step failed, DQL= 2.34D-05 SP=-9.72D-05.
 ITry= 8 IFail=1 DXMaxC= 4.16D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.06260517 RMS(Int)=  0.00213723
 Iteration  2 RMS(Cart)=  0.00279438 RMS(Int)=  0.00011389
 Iteration  3 RMS(Cart)=  0.00000727 RMS(Int)=  0.00011386
 Iteration  4 RMS(Cart)=  0.00000417 RMS(Int)=  0.00011387
 Iteration  5 RMS(Cart)=  0.00000000 RMS(Int)=  0.00011387
 ITry= 9 IFail=0 DXMaxC= 3.54D-01 DCOld= 1.00D+10 DXMaxT= 1.33D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00013   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00031   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363   0.00009   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00030   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00032   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00017   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844  -0.00093   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215   0.00089   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00198   0.00000   0.00000   0.00000   4.72044
    R1        2.93187   0.00013  -0.00045   0.00163  -0.00010   2.93177
    R2        2.07125   0.00003  -0.00010   0.00024  -0.00004   2.07122
    R3        2.06881  -0.00005   0.00024  -0.00028   0.00020   2.06901
    R4        2.07476   0.00017   0.00013  -0.00045   0.00000   2.07476
    R5        2.84172  -0.00041  -0.00108  -0.00102  -0.00130   2.84042
    R6        2.06959   0.00003   0.00032  -0.00010   0.00030   2.06989
    R7        2.07645   0.00021   0.00019  -0.00017   0.00016   2.07661
    R8        2.61791   0.00000  -0.00049  -0.00082  -0.00059   2.61732
    R9        2.65153   0.00020   0.00030   0.00093   0.00044   2.65197
   R10        2.66366  -0.00017   0.00068   0.00064   0.00084   2.66449
   R11        2.03653   0.00010   0.00009  -0.00008   0.00007   2.03660
   R12        2.57437   0.00012   0.00026   0.00012   0.00023   2.57460
   R13        1.91678   0.00013   0.00014   0.00019   0.00018   1.91695
   R14        2.55106   0.00043  -0.00068  -0.00029  -0.00074   2.55032
   R15        2.03795   0.00001   0.00014   0.00006   0.00015   2.03810
   R16        3.83118   0.00047   0.00129  -0.00063   0.00118   3.83236
   R17        2.91689   0.00009   0.00025   0.00039   0.00034   2.91723
   R18        2.07280   0.00016   0.00012  -0.00012   0.00006   2.07287
   R19        2.07335  -0.00008   0.00017  -0.00053   0.00017   2.07352
   R20        2.06759   0.00013   0.00005   0.00002  -0.00002   2.06757
   R21        2.84475  -0.00005   0.00028   0.00050   0.00045   2.84520
   R22        2.07770   0.00016   0.00023  -0.00013   0.00020   2.07791
   R23        2.07763   0.00005   0.00035  -0.00057   0.00023   2.07787
   R24        2.61835  -0.00046   0.00019   0.00064   0.00040   2.61875
   R25        2.65285   0.00038   0.00045  -0.00066   0.00030   2.65315
   R26        2.66643   0.00008   0.00029  -0.00057   0.00025   2.66668
   R27        2.03555   0.00008   0.00018  -0.00040   0.00010   2.03565
   R28        2.57669   0.00005  -0.00009   0.00040  -0.00004   2.57666
   R29        1.91805  -0.00001  -0.00003   0.00000  -0.00003   1.91801
   R30        2.54874   0.00016   0.00003  -0.00017  -0.00002   2.54872
   R31        2.03745   0.00011   0.00012  -0.00034   0.00005   2.03750
   R32        3.82999   0.00022   0.00129   0.00034   0.00143   3.83141
   R33        1.84586   0.00005   0.00022  -0.00032   0.00016   1.84601
   R34        1.84516  -0.00002  -0.00002  -0.00024  -0.00007   1.84509
   R35        3.91621  -0.00038  -0.00577   0.00245  -0.00528   3.91093
   R36        2.06726   0.00223  -0.00022   0.01570   0.00301   2.07026
   R37        2.06697   0.00257   0.00071   0.01536   0.00384   2.07081
   R38        2.06402   0.00185   0.00001   0.00640   0.00114   2.06516
   R39        2.91684   0.00072   0.00010   0.00217   0.00055   2.91739
   R40        2.07207   0.00162  -0.00095   0.01251   0.00156   2.07363
   R41        2.07642   0.00104  -0.00063   0.01109   0.00159   2.07801
   R42        2.92546  -0.00014  -0.00018  -0.00032  -0.00010   2.92536
   R43        2.08073   0.00071   0.00058   0.00703   0.00198   2.08272
   R44        2.07205   0.00072  -0.00111   0.00610   0.00011   2.07216
   R45        2.86801   0.00090   0.00397   0.00190   0.00437   2.87239
   R46        2.44518  -0.00017  -0.00045   0.00123  -0.00006   2.44512
   R47        2.53411  -0.00029   0.00030  -0.00186  -0.00007   2.53403
   R48        3.74285   0.00004   0.00070   0.00193   0.00125   3.74410
   R49        1.91855   0.00001  -0.00012   0.00035  -0.00005   1.91849
   R50        1.91568   0.00008  -0.00025   0.00015  -0.00022   1.91546
    A1        1.94463   0.00007   0.00025  -0.00176  -0.00012   1.94451
    A2        1.91711  -0.00020  -0.00093  -0.00011  -0.00097   1.91615
    A3        1.95383   0.00041   0.00190  -0.00066   0.00179   1.95562
    A4        1.88589  -0.00002   0.00007   0.00050   0.00014   1.88603
    A5        1.88994  -0.00014  -0.00066  -0.00126  -0.00090   1.88904
    A6        1.86964  -0.00013  -0.00072   0.00353   0.00001   1.86965
    A7        1.97147   0.00039   0.00186  -0.00438   0.00093   1.97240
    A8        1.91599  -0.00015  -0.00136  -0.00108  -0.00153   1.91446
    A9        1.91013   0.00003   0.00170   0.00191   0.00207   1.91220
   A10        1.89226  -0.00030  -0.00218   0.00002  -0.00216   1.89010
   A11        1.91541  -0.00010   0.00032   0.00258   0.00086   1.91627
   A12        1.85489   0.00011  -0.00055   0.00127  -0.00030   1.85459
   A13        2.31160  -0.00049  -0.00182   0.00020  -0.00167   2.30992
   A14        2.14421   0.00035   0.00197  -0.00019   0.00183   2.14604
   A15        1.82698   0.00014   0.00002  -0.00039  -0.00004   1.82694
   A16        1.91331   0.00008   0.00011   0.00020   0.00010   1.91342
   A17        2.23553  -0.00016  -0.00022  -0.00056  -0.00031   2.23523
   A18        2.13429   0.00008   0.00010   0.00032   0.00019   2.13448
   A19        1.91351  -0.00021  -0.00025   0.00039  -0.00017   1.91334
   A20        2.18004   0.00025   0.00134   0.00079   0.00150   2.18154
   A21        2.18963  -0.00004  -0.00110  -0.00118  -0.00133   2.18830
   A22        1.91055   0.00007   0.00033  -0.00048   0.00026   1.91081
   A23        2.16789  -0.00007  -0.00022   0.00028  -0.00017   2.16772
   A24        2.20473   0.00000  -0.00010   0.00020  -0.00008   2.20465
   A25        1.86040  -0.00008  -0.00020   0.00027  -0.00016   1.86024
   A26        2.22082  -0.00065  -0.01646  -0.00763  -0.01778   2.20303
   A27        2.20188   0.00073   0.01672   0.00720   0.01796   2.21984
   A28        1.94530   0.00005  -0.00012   0.00048  -0.00001   1.94529
   A29        1.94541   0.00011   0.00004   0.00057   0.00009   1.94551
   A30        1.91642  -0.00001  -0.00035   0.00032  -0.00025   1.91618
   A31        1.89925  -0.00002   0.00023   0.00012   0.00021   1.89946
   A32        1.87851  -0.00005  -0.00003  -0.00004   0.00003   1.87854
   A33        1.87644  -0.00009   0.00024  -0.00154  -0.00008   1.87635
   A34        1.97355  -0.00018   0.00006   0.00063   0.00037   1.97392
   A35        1.90732   0.00004   0.00085  -0.00009   0.00084   1.90816
   A36        1.90998   0.00010  -0.00084  -0.00025  -0.00101   1.90897
   A37        1.90511   0.00014   0.00073  -0.00018   0.00065   1.90576
   A38        1.90701  -0.00004  -0.00065   0.00016  -0.00066   1.90635
   A39        1.85725  -0.00006  -0.00017  -0.00032  -0.00021   1.85704
   A40        2.30646  -0.00019   0.00049  -0.00017   0.00060   2.30706
   A41        2.15032   0.00020  -0.00038   0.00048  -0.00043   2.14989
   A42        1.82639  -0.00002  -0.00009  -0.00029  -0.00017   1.82623
   A43        1.91292   0.00023   0.00008   0.00095   0.00025   1.91317
   A44        2.23570  -0.00013   0.00019  -0.00013   0.00017   2.23587
   A45        2.13435  -0.00010  -0.00025  -0.00083  -0.00040   2.13394
   A46        1.91406  -0.00010  -0.00011  -0.00059  -0.00020   1.91386
   A47        2.18342   0.00000   0.00003  -0.00007   0.00000   2.18342
   A48        2.18570   0.00010   0.00009   0.00067   0.00021   2.18591
   A49        1.90997   0.00003   0.00029   0.00118   0.00056   1.91053
   A50        2.16801   0.00002   0.00014  -0.00066   0.00000   2.16801
   A51        2.20519  -0.00005  -0.00043  -0.00051  -0.00055   2.20464
   A52        1.86143  -0.00014  -0.00017  -0.00124  -0.00044   1.86099
   A53        2.16982  -0.00025  -0.00230   0.00323  -0.00148   2.16834
   A54        2.25173   0.00039   0.00255  -0.00242   0.00193   2.25366
   A55        1.94791   0.00011  -0.00042  -0.00080  -0.00046   1.94744
   A56        2.09120  -0.00053  -0.00506   0.00226  -0.00450   2.08671
   A57        2.23824   0.00039   0.00150  -0.00066   0.00148   2.23971
   A58        1.88946  -0.00012  -0.00116   0.00063  -0.00113   1.88833
   A59        1.87874  -0.00007   0.00327  -0.00191   0.00293   1.88167
   A60        1.94707  -0.00031   0.00181  -0.00140   0.00147   1.94854
   A61        1.88293  -0.00054  -0.00450  -0.00289  -0.00502   1.87792
   A62        1.93827   0.00061  -0.00124   0.00211  -0.00086   1.93741
   A63        1.92508   0.00040   0.00169   0.00323   0.00241   1.92749
   A64        1.90188   0.00042   0.00010  -0.00567  -0.00117   1.90071
   A65        1.88825   0.00024  -0.00307  -0.00009  -0.00320   1.88505
   A66        1.94570  -0.00001   0.00191   0.00046   0.00238   1.94807
   A67        1.88142  -0.00016  -0.00428   0.00731  -0.00278   1.87864
   A68        1.92141  -0.00034   0.00074  -0.00066   0.00051   1.92192
   A69        1.92368  -0.00015   0.00429  -0.00114   0.00396   1.92764
   A70        1.91501  -0.00079  -0.00353   0.00360  -0.00267   1.91234
   A71        1.93120  -0.00073   0.00259  -0.00345   0.00200   1.93320
   A72        2.03367   0.00009   0.00559   0.01675   0.00850   2.04216
   A73        1.84279   0.00062  -0.00165  -0.00482  -0.00271   1.84008
   A74        1.85977   0.00065  -0.00284  -0.01094  -0.00492   1.85485
   A75        1.87070   0.00029  -0.00084  -0.00344  -0.00147   1.86923
   A76        2.11574   0.00141   0.00620  -0.00612   0.00566   2.12140
   A77        2.08288  -0.00030  -0.00220   0.00522  -0.00148   2.08140
   A78        2.08454  -0.00111  -0.00409   0.00086  -0.00426   2.08028
   A79        2.10475   0.00030   0.00086  -0.00073   0.00072   2.10547
   A80        2.11516   0.00001   0.00008  -0.00036   0.00001   2.11517
   A81        2.06320  -0.00031  -0.00099   0.00115  -0.00076   2.06244
   A82        1.93402   0.00004  -0.00221   0.00462  -0.00149   1.93253
   A83        1.93219  -0.00008   0.00948   0.00132   0.00980   1.94200
   A84        2.03340  -0.00024  -0.01095  -0.00515  -0.01180   2.02161
   A85        1.88050   0.00019   0.00112  -0.00025   0.00107   1.88156
   A86        2.05776  -0.00017  -0.00019   0.00030   0.00016   2.05792
   A87        1.58722   0.00036   0.00707  -0.00152   0.00654   1.59377
   A88        2.82422  -0.00001   0.00350   0.01563   0.00745   2.83167
   A89        3.64758  -0.00010  -0.02107   0.01338  -0.01906   3.62852
    D1       -1.02661   0.00007   0.00513  -0.00496   0.00409  -1.02251
    D2        1.08749  -0.00016   0.00263  -0.00866   0.00087   1.08837
    D3        3.11701  -0.00010   0.00217  -0.00665   0.00083   3.11783
    D4       -3.11577   0.00018   0.00549  -0.00439   0.00463  -3.11115
    D5       -1.00167  -0.00004   0.00299  -0.00808   0.00140  -1.00027
    D6        1.02784   0.00002   0.00253  -0.00607   0.00136   1.02920
    D7        1.09271   0.00022   0.00579  -0.00831   0.00412   1.09683
    D8       -3.07638   0.00000   0.00330  -0.01201   0.00090  -3.07548
    D9       -1.04686   0.00006   0.00284  -0.01000   0.00085  -1.04601
   D10        2.11986  -0.00016  -0.00469  -0.12890  -0.03042   2.08944
   D11       -0.98627  -0.00029  -0.01388  -0.11200  -0.03623  -1.02250
   D12       -0.00764  -0.00001  -0.00265  -0.12468  -0.02757  -0.03521
   D13       -3.11377  -0.00014  -0.01184  -0.10778  -0.03338   3.13604
   D14       -2.02671   0.00008  -0.00096  -0.12760  -0.02647  -2.05318
   D15        1.15035  -0.00006  -0.01014  -0.11070  -0.03228   1.11807
   D16       -3.10527  -0.00012  -0.00725   0.01623  -0.00401  -3.10928
   D17        0.04647  -0.00003  -0.00634   0.02111  -0.00210   0.04436
   D18        0.00552   0.00000   0.00075   0.00156   0.00107   0.00659
   D19       -3.12593   0.00009   0.00166   0.00644   0.00297  -3.12295
   D20        3.11252   0.00003   0.00547  -0.01330   0.00279   3.11531
   D21       -0.02775   0.00006   0.00833  -0.01851   0.00463  -0.02312
   D22       -0.00202  -0.00006  -0.00151  -0.00042  -0.00161  -0.00362
   D23        3.14090  -0.00003   0.00135  -0.00564   0.00023   3.14113
   D24       -0.00707   0.00006   0.00026  -0.00215  -0.00017  -0.00723
   D25        3.12013   0.00001   0.00449  -0.01381   0.00180   3.12192
   D26        3.12508  -0.00003  -0.00059  -0.00670  -0.00194   3.12314
   D27       -0.03091  -0.00008   0.00364  -0.01836   0.00002  -0.03089
   D28       -0.00237   0.00010   0.00175  -0.00092   0.00158  -0.00080
   D29        3.13512   0.00002   0.00408  -0.00276   0.00354   3.13867
   D30        3.13788   0.00007  -0.00113   0.00433  -0.00026   3.13762
   D31       -0.00781  -0.00001   0.00120   0.00249   0.00170  -0.00610
   D32        0.00570  -0.00010  -0.00122   0.00185  -0.00086   0.00483
   D33       -3.12170  -0.00003  -0.00521   0.01350  -0.00247  -3.12417
   D34       -3.13169  -0.00001  -0.00361   0.00374  -0.00288  -3.13457
   D35        0.02410   0.00006  -0.00760   0.01540  -0.00449   0.01961
   D36       -2.63625   0.00038   0.03597  -0.00851   0.03419  -2.60206
   D37        1.56149   0.00016   0.02980  -0.01205   0.02740   1.58889
   D38       -0.21897  -0.00011   0.02112  -0.00843   0.01956  -0.19941
   D39        0.48825   0.00031   0.04088  -0.02244   0.03631   0.52457
   D40       -1.59719   0.00009   0.03471  -0.02598   0.02953  -1.56766
   D41        2.90553  -0.00019   0.02603  -0.02236   0.02169   2.92722
   D42       -1.06479   0.00003   0.00155   0.00362   0.00237  -1.06241
   D43        3.09266  -0.00006  -0.00004   0.00349   0.00069   3.09335
   D44        1.06531  -0.00007   0.00016   0.00407   0.00105   1.06635
   D45        1.06104   0.00012   0.00179   0.00452   0.00270   1.06375
   D46       -1.06470   0.00003   0.00020   0.00438   0.00103  -1.06367
   D47       -3.09205   0.00002   0.00040   0.00496   0.00138  -3.09067
   D48        3.13846   0.00008   0.00189   0.00317   0.00250   3.14096
   D49        1.01272  -0.00002   0.00030   0.00304   0.00082   1.01354
   D50       -1.01463  -0.00003   0.00049   0.00361   0.00117  -1.01346
   D51       -0.07968  -0.00002   0.01294  -0.01386   0.01009  -0.06959
   D52        3.05599   0.00009   0.01713  -0.00684   0.01565   3.07164
   D53        2.04730   0.00001   0.01460  -0.01368   0.01187   2.05918
   D54       -1.10021   0.00013   0.01879  -0.00665   0.01743  -1.08278
   D55       -2.21144   0.00000   0.01444  -0.01408   0.01161  -2.19983
   D56        0.92423   0.00012   0.01863  -0.00706   0.01717   0.94140
   D57        3.13579   0.00017   0.00438   0.00451   0.00517   3.14096
   D58       -0.02819   0.00006   0.00547   0.00392   0.00624  -0.02195
   D59       -0.00068   0.00007   0.00075  -0.00157   0.00036  -0.00032
   D60        3.11852  -0.00004   0.00185  -0.00216   0.00143   3.11995
   D61       -3.13859  -0.00008  -0.00228  -0.00387  -0.00296  -3.14155
   D62        0.00749  -0.00012  -0.00520  -0.00472  -0.00612   0.00137
   D63       -0.00153   0.00001   0.00093   0.00152   0.00130  -0.00023
   D64       -3.13864  -0.00003  -0.00199   0.00066  -0.00186  -3.14050
   D65        0.00264  -0.00012  -0.00216   0.00107  -0.00189   0.00075
   D66       -3.11902  -0.00025  -0.00732   0.02247  -0.00271  -3.12172
   D67       -3.11811  -0.00001  -0.00319   0.00161  -0.00289  -3.12100
   D68        0.04342  -0.00015  -0.00834   0.02301  -0.00371   0.03971
   D69        0.00328  -0.00008  -0.00235  -0.00090  -0.00256   0.00072
   D70       -3.13259  -0.00004  -0.00347  -0.00180  -0.00389  -3.13648
   D71        3.14038  -0.00005   0.00058  -0.00005   0.00060   3.14098
   D72        0.00451   0.00000  -0.00054  -0.00095  -0.00072   0.00378
   D73       -0.00359   0.00012   0.00273  -0.00010   0.00270  -0.00089
   D74        3.11682   0.00025   0.00817  -0.02275   0.00351   3.12033
   D75        3.13214   0.00008   0.00388   0.00083   0.00406   3.13619
   D76       -0.03064   0.00021   0.00931  -0.02183   0.00487  -0.02577
   D77        0.49019  -0.00005   0.00673  -0.03346   0.00000   0.49019
   D78        2.60641   0.00000   0.01778  -0.02921   0.01184   2.61826
   D79       -1.91588   0.00048   0.02696  -0.03107   0.02048  -1.89540
   D80       -2.62682  -0.00021   0.00041  -0.00711  -0.00097  -2.62779
   D81       -0.51060  -0.00016   0.01145  -0.00286   0.01088  -0.49972
   D82        1.25029   0.00033   0.02063  -0.00472   0.01951   1.26980
   D83       -2.01970   0.00014  -0.01402  -0.00485  -0.01509  -2.03478
   D84        2.14613   0.00001  -0.01785  -0.01116  -0.01992   2.12621
   D85        0.05561   0.00002  -0.02059  -0.01085  -0.02281   0.03280
   D86        0.99566  -0.00018  -0.04890   0.00371  -0.04826   0.94740
   D87       -1.12169  -0.00030  -0.05273  -0.00261  -0.05310  -1.17479
   D88        3.07097  -0.00030  -0.05547  -0.00230  -0.05598   3.01498
   D89        3.12272   0.00008   0.00878   0.00040   0.00891   3.13163
   D90        1.08164  -0.00010   0.01551  -0.00516   0.01460   1.09624
   D91       -1.03628  -0.00007   0.01102  -0.00397   0.01031  -1.02597
   D92       -1.05093   0.00013   0.00768   0.00170   0.00789  -1.04303
   D93       -3.09201  -0.00004   0.01441  -0.00386   0.01358  -3.07843
   D94        1.07326  -0.00001   0.00992  -0.00266   0.00929   1.08255
   D95        1.03568   0.00011   0.00236   0.00156   0.00265   1.03832
   D96       -1.00541  -0.00007   0.00908  -0.00400   0.00834  -0.99707
   D97       -3.12332  -0.00004   0.00460  -0.00280   0.00404  -3.11928
   D98        1.15131  -0.00029   0.01471  -0.03141   0.00846   1.15977
   D99       -0.87519  -0.00015   0.01732  -0.02567   0.01218  -0.86300
   D100      -3.01748   0.00000   0.01208  -0.03100   0.00589  -3.01160
   D101      -3.01905   0.00001   0.01662  -0.03872   0.00892  -3.01013
   D102       1.23764   0.00015   0.01923  -0.03298   0.01264   1.25028
   D103      -0.90465   0.00030   0.01399  -0.03831   0.00634  -0.89831
   D104      -0.94587  -0.00049   0.01443  -0.03083   0.00826  -0.93760
   D105      -2.97236  -0.00035   0.01704  -0.02509   0.01199  -2.96037
   D106       1.16853  -0.00020   0.01180  -0.03042   0.00569   1.17422
   D107       2.73798   0.00024   0.05837   0.25340   0.10904   2.84701
   D108      -0.41079  -0.00004   0.05094   0.24695   0.10037  -0.31042
   D109      -1.40182  -0.00022   0.05533   0.26083   0.10740  -1.29442
   D110       1.73259  -0.00050   0.04790   0.25438   0.09873   1.83133
   D111       0.56451   0.00091   0.05162   0.24876   0.10141   0.66593
   D112      -2.58426   0.00063   0.04419   0.24232   0.09275  -2.49151
   D113      -0.75170   0.00004   0.02169  -0.02175   0.01734  -0.73436
   D114       1.44710  -0.00029   0.01098  -0.01689   0.00779   1.45489
   D115      -2.80178   0.00011   0.01287  -0.01707   0.00947  -2.79232
   D116       2.46499   0.00010   0.03935  -0.03656   0.03201   2.49700
   D117      -1.61939  -0.00022   0.02864  -0.03170   0.02246  -1.59693
   D118       0.41491   0.00017   0.03053  -0.03188   0.02414   0.43905
   D119      -3.11848   0.00025   0.01349   0.00449   0.01437  -3.10411
   D120       0.03610   0.00003   0.01739  -0.00038   0.01730   0.05340
   D121       0.01607  -0.00001   0.00632  -0.00187   0.00596   0.02202
   D122      -3.11254  -0.00023   0.01022  -0.00674   0.00888  -3.10366
         Item               Value     Threshold  Converged?
 Maximum Force            0.002569     0.000450     NO 
 RMS     Force            0.000377     0.000300     NO 
 Maximum Displacement     0.354090     0.001800     NO 
 RMS     Displacement     0.063152     0.001200     NO 
 Predicted change in Energy=-1.776476D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.073393    2.785282    0.366824
      3          6           0       -2.711010    2.381727   -0.123405
      4          6           0       -2.202744    1.176863   -0.579763
      5          7           0       -1.621805    3.265657   -0.164975
      6          6           0       -0.517859    2.610420   -0.621215
      7          7           0       -0.833687    1.324687   -0.882908
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.899444    1.540786    1.464756
     10          6           0        4.012421    0.939262    0.407291
     11          6           0        2.634463    0.870840    0.277097
     12          7           0        4.509233    0.285487   -0.731541
     13          6           0        3.470565   -0.150006   -1.500089
     14          7           0        2.304372    0.190952   -0.914593
     15          1           0       -3.669032    2.553772    2.519194
     16          1           0       -5.081478    3.556508    2.140151
     17          1           0       -3.459634    4.219356    1.934596
     18          1           0       -4.737304    1.917444    0.290394
     19          1           0       -4.494593    3.554199   -0.295694
     20          1           0       -2.724836    0.243701   -0.714360
     21          1           0       -1.654558    4.242395    0.106932
     22          1           0        0.450013    3.068993   -0.748207
     23          1           0        3.534485    3.121167    2.146277
     24          1           0        3.428111    1.613435    3.094757
     25          1           0        4.806360    2.700347    3.300667
     26          1           0        5.502568    0.745404    1.925939
     27          1           0        5.609582    2.233510    0.990551
     28          1           0        1.883493    1.240869    0.954979
     29          1           0        5.492406    0.156280   -0.947965
     30          1           0        3.586278   -0.686749   -2.428005
     31          8           0        0.442537   -0.188411   -3.625638
     32          1           0        0.121136   -0.985173   -4.090549
     33          1           0        0.633617    0.538475   -4.248892
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -2.096253   -3.381639    3.246439
     36          1           0       -3.488182   -2.644450    2.428038
     37          1           0       -3.521684   -4.355645    2.863807
     38          6           0       -2.279514   -3.923585    1.124203
     39          1           0       -3.098507   -4.093597    0.413955
     40          1           0       -1.733658   -4.871549    1.236457
     41          6           0       -1.336566   -2.816072    0.594414
     42          1           0       -0.448293   -2.746091    1.243071
     43          1           0       -1.819298   -1.833298    0.653770
     44          6           0       -0.816164   -2.973370   -0.825038
     45          8           0       -0.299910   -1.978167   -1.470980
     46          7           0       -0.876844   -4.175644   -1.415809
     47          1           0       -0.505865   -4.311842   -2.350957
     48          1           0       -1.304327   -4.968206   -0.950483
     49         30           0        0.408337   -0.129796   -1.557175
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551424   0.000000
     3  C    2.547405   1.503087   0.000000
     4  C    3.713912   2.642417   1.385025   0.000000
     5  N    3.150715   2.554184   1.403363   2.207397   0.000000
     6  C    4.363988   3.694404   2.260536   2.212610   1.362420
     7  N    4.658524   3.767077   2.284408   1.409989   2.214481
     8  C    8.270355   8.489564   7.333469   7.140435   6.424704
     9  C    9.141267   9.125023   7.819747   7.399567   6.939589
    10  C    8.533731   8.293963   6.896873   6.297540   6.122426
    11  C    7.292891   6.976280   5.569314   4.922036   4.903713
    12  N    9.441962   9.006490   7.542941   6.772609   6.840471
    13  C    8.931420   8.307382   6.820323   5.898646   6.275470
    14  N    7.600375   7.003461   5.529876   4.625822   5.042877
    15  H    1.096040   2.202226   2.816156   3.694511   3.450026
    16  H    1.094873   2.180759   3.481798   4.620363   4.167437
    17  H    1.097913   2.211601   2.858791   4.142287   2.948789
    18  H    2.179870   1.095336   2.119589   2.780221   3.425110
    19  H    2.180849   1.098896   2.141388   3.314362   2.890200
    20  H    4.199775   3.073630   2.218237   1.077723   3.263544
    21  H    3.103282   2.835751   2.152029   3.188972   1.014407
    22  H    5.201028   4.667440   3.294659   3.262768   2.161311
    23  H    7.605538   7.820428   6.686137   6.642847   5.652441
    24  H    7.783279   8.067677   6.973926   6.737895   6.233566
    25  H    9.010448   9.352255   8.266597   8.155139   7.324722
    26  H    9.902415   9.914181   8.622078   8.113972   7.840937
    27  H    9.767072   9.718719   8.396136   8.038335   7.395507
    28  H    6.354786   6.181880   4.855299   4.365417   4.200141
    29  H   10.436651  10.007240   8.539821   7.771262   7.803416
    30  H    9.620991   8.862090   7.374453   6.356243   6.918594
    31  O    7.890017   6.721327   5.368063   4.258972   5.307380
    32  H    8.423348   7.188782   5.924128   4.732910   6.042974
    33  H    8.163457   6.964835   5.621721   4.681345   5.403965
    34  C    6.993337   6.791980   6.489027   5.682385   7.426186
    35  H    7.115167   7.087466   6.704488   5.952403   7.486614
    36  H    6.009878   5.837214   5.690019   5.030075   6.718367
    37  H    7.751998   7.584995   7.414366   6.648791   8.418273
    38  C    7.480946   6.985737   6.442025   5.378101   7.333469
    39  H    7.596500   6.947777   6.509127   5.437611   7.528243
    40  H    8.524786   8.053427   7.444089   6.332613   8.257763
    41  C    6.815452   6.238364   5.424157   4.251175   6.135590
    42  H    7.074613   6.671225   5.769026   4.668018   6.284969
    43  H    5.730473   5.147287   4.377852   3.275623   5.168046
    44  C    7.551483   6.722511   5.723617   4.382602   6.325362
    45  O    7.278420   6.348791   5.161205   3.790680   5.563340
    46  N    8.755944   7.864490   6.930627   5.577304   7.582382
    47  H    9.389627   8.395401   7.391110   6.011855   7.965070
    48  H    9.155018   8.337841   7.528900   6.221451   8.277338
    49  Zn   6.577079   5.682021   4.253677   3.079032   4.193901
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349571   0.000000
     8  C    5.628504   6.104150   0.000000
     9  C    5.902759   6.198953   1.543731   0.000000
    10  C    4.937006   5.029704   2.544318   1.505615   0.000000
    11  C    3.710827   3.685058   3.068251   2.643766   1.385784
    12  N    5.539778   5.445149   3.875319   2.559641   1.403988
    13  C    4.929493   4.591537   4.781156   3.700105   2.262346
    14  N    3.728925   3.336731   4.444646   3.770643   2.285776
    15  H    4.449187   4.596100   7.785737   8.692340   8.128437
    16  H    5.417272   5.671300   9.290365  10.204808   9.620383
    17  H    4.216027   4.817991   7.839581   8.790318   8.302005
    18  H    4.372066   4.119008   9.143957   9.715345   8.805010
    19  H    4.100134   4.326405   9.157082   9.767341   8.927562
    20  H    3.237404   2.184808   7.852313   8.034963   6.865314
    21  H    2.117929   3.188516   6.565807   7.217848   6.566244
    22  H    1.078514   2.169939   4.998648   5.199045   4.308327
    23  H    4.933697   5.611081   1.096914   2.196631   2.830761
    24  H    5.511180   5.836790   1.097260   2.197045   2.831679
    25  H    6.613362   7.155758   1.094109   2.173434   3.478992
    26  H    6.797928   6.955093   2.171612   1.099582   2.136449
    27  H    6.347077   6.771375   2.172198   1.099560   2.136865
    28  H    3.182224   3.281451   2.940494   3.073400   2.218842
    29  H    6.500220   6.433417   4.332737   2.844237   2.154098
    30  H    5.565946   5.096007   5.833532   4.673319   3.296121
    31  O    4.216915   3.382422   7.608716   6.983284   5.502747
    32  H    5.037150   4.066460   8.420481   7.750749   6.251088
    33  H    4.333463   3.755124   7.845972   7.200533   5.766886
    34  C    7.298860   6.276165   9.107967   9.353617   8.486342
    35  H    7.304440   6.387103   8.434576   8.737531   8.002927
    36  H    6.762723   5.810573   9.060881   9.423184   8.554850
    37  H    8.348318   7.316378  10.123607  10.375001   9.530648
    38  C    6.988787   5.802006   9.027312   9.028443   7.984340
    39  H    7.257766   6.014073   9.865157   9.839598   8.711774
    40  H    7.804421   6.610219   9.336781   9.228663   8.214041
    41  C    5.620930   4.425071   7.720310   7.656862   6.538288
    42  H    5.672090   4.608638   6.918816   6.857460   5.846223
    43  H    4.802704   3.647695   7.470080   7.561987   6.461949
    44  C    5.595466   4.298482   7.964731   7.634719   6.335815
    45  O    4.671695   3.396997   7.343683   6.930718   5.534933
    46  N    6.841851   5.526254   9.082126   8.622107   7.306905
    47  H    7.135115   5.833789   9.434842   8.833475   7.456334
    48  H    7.626436   6.310829   9.711784   9.310592   8.062849
    49  Zn   3.040172   2.027999   6.044357   5.665065   4.241631
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207884   0.000000
    13  C    2.213501   1.363507   0.000000
    14  N    1.411146   2.214465   1.348727   0.000000
    15  H    6.898790   9.088257   8.627798   7.283911   0.000000
    16  H    8.379709  10.532233  10.006350   8.672324   1.773177
    17  H    7.148279   9.278279   8.883471   7.587469   1.777575
    18  H    7.445704   9.444898   8.651549   7.349692   2.552189
    19  H    7.638845   9.588709   8.866536   7.610545   3.099354
    20  H    5.486199   7.234211   6.257426   5.033469   4.084581
    21  H    5.458209   7.372414   6.938487   5.755939   3.567711
    22  H    3.264192   4.921936   4.477836   3.427747   5.282792
    23  H    3.060693   4.156086   4.899045   4.412285   7.235445
    24  H    3.020022   4.191996   4.921803   4.400129   7.182266
    25  H    4.148036   4.709410   5.740742   5.506852   8.512606
    26  H    3.310656   2.874098   4.082704   4.313293   9.366984
    27  H    3.349211   2.823324   4.057071   4.327357   9.409144
    28  H    1.077219   3.263681   3.237389   2.185123   5.916166
    29  H    3.190488   1.014969   2.118135   3.188397  10.084697
    30  H    3.263375   2.162193   1.078198   2.168884   9.360303
    31  O    4.599771   5.013820   3.699782   3.310606   7.885653
    32  H    5.370096   5.670353   4.315861   4.029453   8.401083
    33  H    4.959680   5.239862   4.009762   3.745630   8.269293
    34  C    7.408041   8.928883   8.237734   7.246407   6.156767
    35  H    7.019989   8.538419   7.997653   7.031579   6.183172
    36  H    7.380420   9.084389   8.371177   7.264047   5.202166
    37  H    8.479703   9.947979   9.253245   8.300048   6.919575
    38  C    6.917462   8.200438   7.361401   6.488307   6.770001
    39  H    7.584940   8.852472   7.897353   7.022358   6.996074
    40  H    7.278454   8.333171   7.540928   6.823608   7.779877
    41  C    5.427991   6.749163   5.882462   4.957391   6.162824
    42  H    4.849606   6.137314   5.442613   4.567155   6.331682
    43  H    5.224006   6.816059   5.954430   4.854072   5.113482
    44  C    5.281996   6.244097   5.177173   4.445076   7.062014
    45  O    4.447826   5.366447   4.190406   3.434666   6.914545
    46  N    6.376693   7.027072   5.925608   5.425728   8.280435
    47  H    6.605189   6.993508   5.818664   5.498703   8.992255
    48  H    7.149509   7.838795   6.805638   6.296103   8.614560
    49  Zn   3.053108   4.203747   3.062827   2.027497   6.359502
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764085   0.000000
    18  H    2.495313   3.103972   0.000000
    19  H    2.505549   2.547109   1.755384   0.000000
    20  H    4.967563   4.833501   2.803743   3.777131   0.000000
    21  H    4.043291   2.568888   3.865537   2.949834   4.220138
    22  H    6.259207   4.879151   5.414150   4.988920   4.250069
    23  H    8.626957   7.082975   8.562462   8.403383   7.459367
    24  H    8.780655   7.455054   8.638917   8.833514   7.365073
    25  H    9.992455   8.514705  10.037739  10.008526   8.881130
    26  H   10.953092   9.611945  10.435692  10.619238   8.655234
    27  H   10.833774   9.331961  10.375364  10.270978   8.736623
    28  H    7.434894   6.195163   6.688377   6.898961   5.001773
    29  H   11.528445  10.244842  10.453813  10.569365   8.221027
    30  H   10.677231   9.630526   9.135291   9.371919   6.605488
    31  O    8.819494   8.097626   6.826470   7.033556   4.323715
    32  H    9.301380   8.729915   7.156975   7.504117   4.583485
    33  H    9.087943   8.278836   7.166134   7.142892   4.884569
    34  C    7.450738   7.813352   6.184222   7.804808   4.974844
    35  H    7.633697   7.832934   6.617676   8.148901   5.406121
    36  H    6.408850   6.881580   5.190444   6.845059   4.335756
    37  H    8.096839   8.625424   6.888530   8.572901   5.881517
    38  C    8.052015   8.267824   6.391682   7.927165   4.576561
    39  H    8.089255   8.458603   6.231657   7.806500   4.497209
    40  H    9.113546   9.279599   7.483807   8.997971   5.563624
    41  C    7.551387   7.469991   5.836406   7.165597   3.605884
    42  H    7.873621   7.619963   6.407166   7.644213   4.237103
    43  H    6.473110   6.400456   4.766012   6.089648   2.646830
    44  C    8.344133   8.144865   6.367071   7.511339   3.742303
    45  O    8.156978   7.745392   6.161874   7.041572   3.374824
    46  N    9.492627   9.400641   7.412153   8.607743   4.841252
    47  H   10.149739   9.993601   7.980339   9.055863   5.324965
    48  H    9.822914   9.868147   7.793413   9.123482   5.407178
    49  Zn   7.576089   6.787400   5.838007   6.261141   3.265978
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556825   0.000000
    23  H    5.687025   4.230216   0.000000
    24  H    6.455390   5.075046   1.784429   0.000000
    25  H    7.370300   5.958779   1.768438   1.767299   0.000000
    26  H    8.170814   6.170773   3.092919   2.534361   2.489253
    27  H    7.588421   5.508399   2.535678   3.093702   2.489928
    28  H    4.716583   2.880581   2.771369   2.665202   4.021875
    29  H    8.299894   5.826623   4.711512   4.767412   4.999381
    30  H    7.628154   5.173343   5.952055   5.984711   6.765996
    31  O    6.161325   4.346302   7.336787   7.571262   8.681104
    32  H    6.935373   5.264567   8.210419   8.325711   9.495496
    33  H    6.158569   4.323428   7.482213   7.930568   8.892768
    34  C    8.244078   8.090053   9.261337   8.173296   9.938962
    35  H    8.256966   8.003207   8.671912   7.449320   9.199976
    36  H    7.495222   7.631602   9.090632   8.149185   9.905946
    37  H    9.220240   9.162221  10.305683   9.164219  10.924019
    38  C    8.252796   7.736433   9.191070   8.192598   9.940980
    39  H    8.465697   8.077457   9.952404   9.074892  10.815623
    40  H    9.184011   8.471100   9.615853   8.494243  10.215988
    41  C    7.082423   6.295117   7.834937   6.969534   8.688511
    42  H    7.182258   6.211871   7.148638   6.120516   7.842752
    43  H    6.102477   5.581019   7.445623   6.736000   8.453363
    44  C    7.323847   6.174080   8.056069   7.376818   8.990288
    45  O    6.558984   5.153504   7.334190   6.902441   8.410178
    46  N    8.589934   7.395337   9.240765   8.508306  10.090748
    47  H    8.974167   7.613096   9.581188   8.957727  10.456164
    48  H    9.277713   8.228924   9.921793   9.059687  10.687351
    49  Zn   5.112812   3.299761   5.835848   5.813636   7.137994
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760926   0.000000
    28  H    3.779676   3.856208   0.000000
    29  H    2.933683   2.843670   4.221585   0.000000
    30  H    4.967904   4.930334   4.249678   2.556275   0.000000
    31  O    7.569408   7.339840   5.010114   5.726248   3.400848
    32  H    8.255473   8.142514   5.789517   6.326871   3.854908
    33  H    7.866260   7.421935   5.397760   5.886427   3.678995
    34  C    9.435378  10.381748   6.929818   9.781974   8.617410
    35  H    8.747473   9.797898   6.515884   9.364703   8.470709
    36  H    9.621684  10.422580   6.791208   9.994622   8.801235
    37  H   10.408527  11.415169   8.011276  10.776869   9.590996
    38  C    9.110601  10.008273   6.635575   9.018977   7.583061
    39  H    9.984013  10.779404   7.319123   9.680913   8.023073
    40  H    9.186323  10.220837   7.108070   9.070104   7.696918
    41  C    7.825013   8.596753   5.192067   7.605832   6.156576
    42  H    6.933224   7.845893   4.627750   6.965365   5.830562
    43  H    7.866248   8.475884   4.822022   7.744999   6.327098
    44  C    7.830934   8.467477   5.311913   7.043286   5.213409
    45  O    7.254354   7.662861   4.584181   6.195186   4.205486
    46  N    8.722436   9.430882   6.525236   7.716981   5.754684
    47  H    8.942530   9.560648   6.889908   7.609977   5.467437
    48  H    9.340930  10.170273   7.235025   8.512106   6.665730
    49  Zn   6.232917   6.255324   3.219585   5.128425   3.341833
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976868   0.000000
    33  H    0.976381   1.615305   0.000000
    34  C    7.735422   7.680538   8.636080   0.000000
    35  H    7.991721   8.030645   8.888165   1.095537   0.000000
    36  H    7.624282   7.633633   8.467682   1.095825   1.775020
    37  H    8.671436   8.543611   9.581724   1.092838   1.768319
    38  C    6.627374   6.449111   7.567461   1.543817   2.197994
    39  H    6.641370   6.349721   7.558240   2.164512   3.087777
    40  H    7.092784   6.849903   8.059864   2.154546   2.528110
    41  C    5.280024   5.236980   6.212263   2.557461   2.816066
    42  H    5.571322   5.645581   6.490035   2.850797   2.670801
    43  H    5.112230   5.195495   5.973123   2.734094   3.032490
    44  C    4.145321   3.936371   5.114459   3.953188   4.287452
    45  O    2.897759   2.832924   3.862868   4.987494   5.239335
    46  N    4.745750   4.281274   5.703575   4.439677   4.884052
    47  H    4.418932   3.806053   5.331618   5.451229   5.892831
    48  H    5.749298   5.268445   6.705122   4.046439   4.556150
    49  Zn   2.069575   2.689263   2.782566   6.241335   6.318399
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.766127   0.000000
    38  C    2.190217   2.180799   0.000000
    39  H    2.511653   2.499905   1.097317   0.000000
    40  H    3.075417   2.472137   1.099634   1.773282   0.000000
    41  C    2.832152   3.506447   1.548035   2.183820   2.189723
    42  H    3.264261   3.829254   2.180366   3.086558   2.483904
    43  H    2.567327   3.760933   2.191439   2.608225   3.094807
    44  C    4.222603   4.778923   2.616075   2.828269   2.948668
    45  O    5.080488   5.901069   3.799798   3.982483   4.213966
    46  N    4.892729   5.034153   2.912504   2.879332   2.872791
    47  H    5.874793   6.024188   3.920882   3.796599   3.832791
    48  H    4.645801   4.454292   2.519235   2.417791   2.230779
    49  Zn   6.114595   7.269660   5.367231   5.647568   5.905654
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.102126   0.000000
    43  H    1.096540   1.749320   0.000000
    44  C    1.520002   2.112832   2.119651   0.000000
    45  O    2.458169   2.824499   2.616122   1.293904   0.000000
    46  N    2.469974   3.049085   3.264653   1.340953   2.272621
    47  H    3.406259   3.920705   4.110556   2.053343   2.502562
    48  H    2.649420   3.237633   3.558999   2.057525   3.196890
    49  Zn   3.858769   3.926855   3.571073   3.181405   1.981291
                   46         47         48         49
    46  N    0.000000
    47  H    1.015223   0.000000
    48  H    1.013619   1.740598   0.000000
    49  Zn   4.247418   4.353775   5.168317   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.250801   -4.543747    1.044732
      2          6           0        3.323224   -3.753623   -0.288450
      3          6           0        2.093607   -2.929922   -0.550806
      4          6           0        1.901336   -1.569116   -0.722654
      5          7           0        0.807593   -3.484681   -0.639345
      6          6           0       -0.104424   -2.494589   -0.849419
      7          7           0        0.528287   -1.303709   -0.902552
      8          6           0       -4.304350   -1.678359    2.807691
      9          6           0       -4.921708   -0.550377    1.953506
     10          6           0       -3.964011    0.012512    0.937215
     11          6           0       -2.626617   -0.241681    0.678058
     12          7           0       -4.328458    0.988496   -0.003963
     13          6           0       -3.253707    1.297200   -0.784196
     14          7           0       -2.191142    0.562455   -0.396678
     15          1           0        3.110310   -3.873120    1.900199
     16          1           0        4.182150   -5.098647    1.197775
     17          1           0        2.433750   -5.277124    1.045325
     18          1           0        4.189387   -3.083321   -0.273618
     19          1           0        3.488372   -4.451389   -1.121170
     20          1           0        2.645335   -0.789551   -0.737831
     21          1           0        0.593243   -4.472683   -0.556110
     22          1           0       -1.164844   -2.659831   -0.956176
     23          1           0       -3.993103   -2.527362    2.186774
     24          1           0       -3.438400   -1.321265    3.379176
     25          1           0       -5.043512   -2.046192    3.525613
     26          1           0       -5.265589    0.259205    2.613356
     27          1           0       -5.814979   -0.930837    1.437417
     28          1           0       -1.966476   -0.918692    1.194073
     29          1           0       -5.251696    1.401541   -0.088749
     30          1           0       -3.271372    2.023766   -1.580626
     31          8           0       -0.442526    1.008682   -3.172166
     32          1           0        0.054407    1.777028   -3.514179
     33          1           0       -0.853316    0.496202   -3.894617
     34          6           0        3.975224    2.106944    3.081958
     35          1           0        3.217444    1.988838    3.864276
     36          1           0        4.316941    1.109530    2.783250
     37          1           0        4.828466    2.631223    3.519455
     38          6           0        3.425340    2.889481    1.870085
     39          1           0        4.221026    2.990152    1.121183
     40          1           0        3.158673    3.900402    2.210853
     41          6           0        2.194506    2.186283    1.248011
     42          1           0        1.355533    2.210226    1.962316
     43          1           0        2.400278    1.123175    1.075215
     44          6           0        1.660097    2.755766   -0.056022
     45          8           0        0.863650    2.075578   -0.815762
     46          7           0        2.007512    3.998923   -0.419365
     47          1           0        1.637044    4.411976   -1.269552
     48          1           0        2.654908    4.546547    0.135982
     49         30           0       -0.315181    0.521837   -1.164703
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1995519      0.1572421      0.1205096
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.7910603646 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12329 LenP2D=   47344.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999984    0.005308   -0.001783   -0.001123 Ang=   0.65 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09195413     A.U. after   11 cycles
            NFock= 11  Conv=0.43D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12329 LenP2D=   47344.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000070300   -0.000172940   -0.000187206
      3        6          -0.000111343    0.000149850   -0.000049707
      4        6           0.000411975   -0.000110470    0.000301738
      5        7          -0.000069171    0.000166211    0.000048515
      6        6           0.000225390    0.000144517    0.000185834
      7        7          -0.000771601   -0.000274805   -0.000353969
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000133558   -0.000042599    0.000029212
     10        6          -0.000614411    0.000276584    0.000279830
     11        6           0.000610311   -0.000137099    0.000160103
     12        7           0.000049388   -0.000291535   -0.000255605
     13        6           0.000161510   -0.000276113    0.000181707
     14        7          -0.000041971    0.000500964   -0.000119947
     15        1          -0.000061320   -0.000054035    0.000051014
     16        1           0.000055926   -0.000071256   -0.000004696
     17        1          -0.000011528    0.000135623    0.000026834
     18        1           0.000089427   -0.000056191    0.000041614
     19        1           0.000075156    0.000175104   -0.000001981
     20        1          -0.000099286    0.000056416   -0.000101495
     21        1          -0.000003263    0.000102856   -0.000021347
     22        1          -0.000021208    0.000023657   -0.000052448
     23        1          -0.000039400    0.000137645    0.000001204
     24        1           0.000112132    0.000126626   -0.000006063
     25        1           0.000072034    0.000091933    0.000106339
     26        1           0.000073038   -0.000014418    0.000015079
     27        1           0.000010322   -0.000013868   -0.000049298
     28        1          -0.000034451    0.000103811    0.000000619
     29        1          -0.000002104    0.000048097    0.000013527
     30        1           0.000004529    0.000049930   -0.000133100
     31        8           0.000290537    0.000328279    0.000057783
     32        1          -0.000110273   -0.000107805    0.000151852
     33        1          -0.000218728    0.000056640   -0.000101043
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000940353   -0.000149705    0.000771925
     36        1          -0.000787523    0.001114431    0.000302908
     37        1          -0.000624871   -0.001101773    0.000634266
     38        6           0.000511212    0.000207473    0.001253696
     39        1          -0.001053818    0.000073944   -0.001087957
     40        1           0.000955924   -0.000136543   -0.001076629
     41        6           0.002726888   -0.000046337   -0.000287594
     42        1          -0.000292171   -0.000404971    0.000533620
     43        1          -0.001909143    0.000156172   -0.000131152
     44        6          -0.000259427   -0.000901714    0.000062479
     45        8           0.000106884    0.000213604    0.000784408
     46        7          -0.000599421    0.000567391   -0.000013862
     47        1          -0.000201555   -0.000146683   -0.000053820
     48        1           0.000400176   -0.000384791    0.000190370
     49       30           0.000379660   -0.000713957   -0.000437910
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002726888 RMS     0.000454399

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001583569 RMS     0.000317909
 Search for a local minimum.
 Step number  99 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   97   98   99
 DE= -1.50D-04 DEPred=-1.78D-04 R= 8.46D-01
 TightC=F SS=  1.41D+00  RLast= 3.03D-01 DXNew= 2.2298D-01 9.0815D-01
 Trust test= 8.46D-01 RLast= 3.03D-01 DXMaxT set to 2.23D-01
 ITU=  1 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00063   0.00092   0.00138   0.00165   0.00232
     Eigenvalues ---    0.00241   0.00248   0.00336   0.00396   0.00599
     Eigenvalues ---    0.00758   0.00925   0.01260   0.01383   0.01536
     Eigenvalues ---    0.01905   0.01930   0.02008   0.02044   0.02133
     Eigenvalues ---    0.02256   0.02291   0.02416   0.02457   0.03044
     Eigenvalues ---    0.03190   0.03482   0.03608   0.03760   0.03984
     Eigenvalues ---    0.04087   0.04109   0.04309   0.04475   0.04596
     Eigenvalues ---    0.04713   0.04900   0.05286   0.05337   0.05344
     Eigenvalues ---    0.05396   0.05468   0.05533   0.05549   0.05594
     Eigenvalues ---    0.05926   0.06524   0.08611   0.09533   0.09545
     Eigenvalues ---    0.10069   0.10873   0.11444   0.11712   0.12597
     Eigenvalues ---    0.12842   0.13021   0.13234   0.13704   0.14198
     Eigenvalues ---    0.14436   0.15312   0.15361   0.15786   0.15809
     Eigenvalues ---    0.15862   0.15985   0.15995   0.15999   0.16007
     Eigenvalues ---    0.16025   0.16027   0.16038   0.16068   0.16088
     Eigenvalues ---    0.16112   0.16182   0.16215   0.16396   0.16471
     Eigenvalues ---    0.16570   0.19965   0.21264   0.21813   0.22379
     Eigenvalues ---    0.23079   0.23279   0.23751   0.23989   0.24951
     Eigenvalues ---    0.24991   0.25527   0.25984   0.26789   0.27745
     Eigenvalues ---    0.28110   0.29629   0.31825   0.32367   0.32555
     Eigenvalues ---    0.32834   0.33509   0.33659   0.33833   0.33929
     Eigenvalues ---    0.33966   0.33991   0.34066   0.34127   0.34157
     Eigenvalues ---    0.34173   0.34211   0.34290   0.34454   0.35785
     Eigenvalues ---    0.36240   0.36357   0.36438   0.37085   0.39139
     Eigenvalues ---    0.39526   0.40257   0.42673   0.43141   0.44881
     Eigenvalues ---    0.45132   0.45140   0.45306   0.45742   0.46915
     Eigenvalues ---    0.50780   0.51066   0.51503   0.51934   0.53380
     Eigenvalues ---    0.53969   0.56394   0.701421000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:    99   98   97   96
 RFO step:  Lambda=-5.29628343D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.32980   -0.17487   -0.82300    0.66808
 Iteration  1 RMS(Cart)=  0.03020746 RMS(Int)=  0.00027464
 Iteration  2 RMS(Cart)=  0.00049210 RMS(Int)=  0.00014957
 New curvilinear step failed, DQL= 3.20D-05 SP=-1.04D-03.
 ITry= 1 IFail=1 DXMaxC= 1.11D-01 DCOld= 1.00D+10 DXMaxT= 2.23D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02834604 RMS(Int)=  0.00029195
 Iteration  2 RMS(Cart)=  0.00048291 RMS(Int)=  0.00015003
 New curvilinear step failed, DQL= 3.03D-05 SP=-8.38D-04.
 ITry= 2 IFail=1 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 2.23D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02683297 RMS(Int)=  0.00032194
 Iteration  2 RMS(Cart)=  0.00049170 RMS(Int)=  0.00014984
 New curvilinear step failed, DQL= 2.69D-05 SP=-2.60D-04.
 ITry= 3 IFail=1 DXMaxC= 1.22D-01 DCOld= 1.00D+10 DXMaxT= 2.23D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.02572144 RMS(Int)=  0.00036337
 Iteration  2 RMS(Cart)=  0.00051835 RMS(Int)=  0.00014898
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00014898
 ITry= 4 IFail=0 DXMaxC= 1.30D-01 DCOld= 1.00D+10 DXMaxT= 2.23D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622   0.00003   0.00000   0.00000   0.00000  -7.67622
    Y1        6.25075   0.00002   0.00000   0.00000   0.00000   6.25075
    Z1        3.45363  -0.00010   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00017   0.00000   0.00000   0.00000   7.77057
    Y8        4.32166   0.00043   0.00000   0.00000   0.00000   4.32166
    Z8        4.84353   0.00018   0.00000   0.00000   0.00000   4.84353
   X34       -5.43844  -0.00008   0.00000   0.00000   0.00000  -5.43844
   Y34       -6.71215  -0.00105   0.00000   0.00000   0.00000  -6.71215
   Z34        4.72044   0.00158   0.00000   0.00000   0.00000   4.72044
    R1        2.93177   0.00016   0.00017   0.00075   0.00067   2.93243
    R2        2.07122   0.00005   0.00004   0.00012   0.00010   2.07132
    R3        2.06901  -0.00007   0.00008  -0.00024  -0.00012   2.06889
    R4        2.07476   0.00011   0.00005  -0.00009   0.00006   2.07482
    R5        2.84042  -0.00005  -0.00018   0.00009  -0.00009   2.84033
    R6        2.06989  -0.00001   0.00009  -0.00021  -0.00005   2.06984
    R7        2.07661   0.00009   0.00013  -0.00009   0.00007   2.07668
    R8        2.61732   0.00015  -0.00006   0.00032   0.00008   2.61740
    R9        2.65197   0.00007   0.00019   0.00018   0.00037   2.65234
   R10        2.66449  -0.00024   0.00011  -0.00045  -0.00024   2.66425
   R11        2.03660   0.00001   0.00004   0.00002   0.00006   2.03666
   R12        2.57460   0.00018  -0.00004   0.00043   0.00035   2.57495
   R13        1.91695   0.00009   0.00006   0.00017   0.00018   1.91714
   R14        2.55032   0.00040   0.00007   0.00053   0.00045   2.55077
   R15        2.03810   0.00000   0.00003   0.00001   0.00004   2.03813
   R16        3.83236   0.00037   0.00018   0.00200   0.00158   3.83394
   R17        2.91723  -0.00008   0.00002   0.00012   0.00008   2.91731
   R18        2.07287   0.00012  -0.00001   0.00042   0.00033   2.07320
   R19        2.07352  -0.00015   0.00003  -0.00035  -0.00034   2.07318
   R20        2.06757   0.00015   0.00004   0.00035   0.00038   2.06795
   R21        2.84520  -0.00016   0.00008  -0.00023  -0.00016   2.84504
   R22        2.07791   0.00006   0.00010   0.00004   0.00013   2.07803
   R23        2.07787   0.00002   0.00001   0.00008   0.00007   2.07793
   R24        2.61875  -0.00054   0.00001  -0.00062  -0.00053   2.61823
   R25        2.65315   0.00032   0.00006   0.00050   0.00042   2.65357
   R26        2.66668   0.00008  -0.00001   0.00011  -0.00004   2.66664
   R27        2.03565   0.00006   0.00000   0.00020   0.00013   2.03578
   R28        2.57666  -0.00011   0.00005  -0.00022  -0.00007   2.57658
   R29        1.91801  -0.00001   0.00000   0.00003   0.00002   1.91803
   R30        2.54872   0.00012   0.00001   0.00035   0.00026   2.54899
   R31        2.03750   0.00009   0.00002   0.00017   0.00014   2.03764
   R32        3.83141   0.00009   0.00035   0.00025   0.00044   3.83185
   R33        1.84601   0.00005   0.00001   0.00007   0.00006   1.84607
   R34        1.84509   0.00006  -0.00001   0.00017   0.00011   1.84520
   R35        3.91093  -0.00012  -0.00047   0.00065  -0.00002   3.91091
   R36        2.07026   0.00118   0.00367  -0.00325   0.00130   2.07157
   R37        2.07081   0.00134   0.00320  -0.00242   0.00144   2.07225
   R38        2.06516   0.00139   0.00180   0.00077   0.00254   2.06771
   R39        2.91739   0.00048   0.00011  -0.00068  -0.00039   2.91700
   R40        2.07363   0.00148   0.00295  -0.00171   0.00176   2.07539
   R41        2.07801   0.00048   0.00193  -0.00276   0.00001   2.07802
   R42        2.92536  -0.00104   0.00239  -0.00114   0.00139   2.92676
   R43        2.08272   0.00005   0.00075  -0.00239  -0.00092   2.08180
   R44        2.07216   0.00097   0.00065   0.00088   0.00126   2.07342
   R45        2.87239  -0.00073   0.00002  -0.00102  -0.00072   2.87166
   R46        2.44512  -0.00012  -0.00027  -0.00006  -0.00051   2.44462
   R47        2.53403  -0.00007   0.00063  -0.00027   0.00045   2.53448
   R48        3.74410  -0.00008   0.00038  -0.00003   0.00014   3.74424
   R49        1.91849   0.00000   0.00000  -0.00001  -0.00001   1.91849
   R50        1.91546   0.00022   0.00002   0.00007   0.00007   1.91553
    A1        1.94451   0.00002  -0.00002  -0.00033  -0.00023   1.94429
    A2        1.91615  -0.00004  -0.00052   0.00016  -0.00038   1.91577
    A3        1.95562   0.00007   0.00078  -0.00071   0.00025   1.95588
    A4        1.88603  -0.00004  -0.00027  -0.00016  -0.00035   1.88568
    A5        1.88904   0.00002   0.00007   0.00011   0.00012   1.88916
    A6        1.86965  -0.00002  -0.00007   0.00099   0.00060   1.87025
    A7        1.97240   0.00021   0.00062  -0.00033   0.00047   1.97288
    A8        1.91446  -0.00010  -0.00043  -0.00030  -0.00071   1.91375
    A9        1.91220  -0.00006   0.00039  -0.00049   0.00006   1.91226
   A10        1.89010  -0.00011  -0.00079   0.00006  -0.00077   1.88933
   A11        1.91627  -0.00006  -0.00019   0.00035   0.00003   1.91630
   A12        1.85459   0.00011   0.00037   0.00079   0.00094   1.85552
   A13        2.30992  -0.00026  -0.00028  -0.00039  -0.00067   2.30926
   A14        2.14604   0.00019   0.00028   0.00036   0.00069   2.14673
   A15        1.82694   0.00007   0.00002  -0.00005  -0.00004   1.82690
   A16        1.91342   0.00010   0.00001   0.00036   0.00032   1.91373
   A17        2.23523  -0.00013  -0.00007  -0.00016  -0.00022   2.23501
   A18        2.13448   0.00002   0.00005  -0.00023  -0.00014   2.13434
   A19        1.91334  -0.00014  -0.00004  -0.00022  -0.00020   1.91315
   A20        2.18154   0.00008   0.00035   0.00012   0.00043   2.18197
   A21        2.18830   0.00006  -0.00030   0.00011  -0.00023   2.18807
   A22        1.91081   0.00005   0.00004   0.00013   0.00009   1.91090
   A23        2.16772  -0.00004  -0.00003  -0.00010  -0.00008   2.16764
   A24        2.20465  -0.00001  -0.00001  -0.00003  -0.00001   2.20464
   A25        1.86024  -0.00008  -0.00003  -0.00021  -0.00016   1.86008
   A26        2.20303   0.00021  -0.00130   0.00102  -0.00086   2.20217
   A27        2.21984  -0.00013   0.00132  -0.00091   0.00097   2.22081
   A28        1.94529   0.00005   0.00006   0.00027   0.00023   1.94552
   A29        1.94551   0.00008   0.00014   0.00048   0.00055   1.94606
   A30        1.91618   0.00001  -0.00014   0.00015  -0.00007   1.91610
   A31        1.89946  -0.00003   0.00018  -0.00025   0.00005   1.89951
   A32        1.87854  -0.00006   0.00004  -0.00074  -0.00057   1.87798
   A33        1.87635  -0.00005  -0.00029   0.00004  -0.00025   1.87611
   A34        1.97392  -0.00007   0.00002  -0.00024  -0.00037   1.97355
   A35        1.90816   0.00001   0.00021  -0.00007   0.00015   1.90831
   A36        1.90897   0.00006  -0.00023   0.00044   0.00023   1.90920
   A37        1.90576   0.00005   0.00003   0.00032   0.00031   1.90607
   A38        1.90635  -0.00003  -0.00007  -0.00023  -0.00018   1.90617
   A39        1.85704  -0.00003   0.00005  -0.00022  -0.00013   1.85690
   A40        2.30706  -0.00002  -0.00004   0.00033   0.00001   2.30707
   A41        2.14989  -0.00003   0.00008  -0.00039  -0.00002   2.14987
   A42        1.82623   0.00005  -0.00005   0.00006   0.00001   1.82624
   A43        1.91317   0.00006   0.00011   0.00010   0.00020   1.91337
   A44        2.23587  -0.00004  -0.00002   0.00006   0.00001   2.23588
   A45        2.13394  -0.00002  -0.00009  -0.00013  -0.00019   2.13375
   A46        1.91386  -0.00003  -0.00004  -0.00003  -0.00010   1.91376
   A47        2.18342  -0.00002  -0.00001  -0.00029  -0.00020   2.18322
   A48        2.18591   0.00005   0.00005   0.00033   0.00030   2.18621
   A49        1.91053  -0.00010   0.00008  -0.00010  -0.00003   1.91050
   A50        2.16801   0.00006   0.00000   0.00000   0.00001   2.16802
   A51        2.20464   0.00004  -0.00008   0.00010   0.00001   2.20465
   A52        1.86099   0.00002  -0.00010  -0.00003  -0.00009   1.86090
   A53        2.16834  -0.00001   0.00009   0.00095   0.00056   2.16890
   A54        2.25366   0.00000  -0.00002  -0.00079  -0.00041   2.25326
   A55        1.94744   0.00008  -0.00026   0.00006  -0.00022   1.94723
   A56        2.08671  -0.00030  -0.00040  -0.00129  -0.00130   2.08541
   A57        2.23971   0.00021  -0.00014   0.00086   0.00046   2.24017
   A58        1.88833  -0.00006   0.00013  -0.00105  -0.00049   1.88784
   A59        1.88167  -0.00009  -0.00118  -0.00058  -0.00164   1.88003
   A60        1.94854  -0.00040  -0.00176   0.00069  -0.00121   1.94734
   A61        1.87792  -0.00016   0.00088  -0.00285  -0.00119   1.87672
   A62        1.93741   0.00069   0.00182   0.00219   0.00340   1.94082
   A63        1.92749  -0.00001   0.00011   0.00135   0.00095   1.92844
   A64        1.90071   0.00016   0.00223   0.00039   0.00268   1.90340
   A65        1.88505   0.00098   0.00223   0.00446   0.00551   1.89056
   A66        1.94807  -0.00036  -0.00008  -0.00139  -0.00155   1.94652
   A67        1.87864  -0.00001  -0.00158  -0.00033  -0.00186   1.87677
   A68        1.92192   0.00001  -0.00175  -0.00067  -0.00209   1.91983
   A69        1.92764  -0.00073  -0.00103  -0.00231  -0.00252   1.92512
   A70        1.91234  -0.00001  -0.00187  -0.00007  -0.00209   1.91025
   A71        1.93320  -0.00078  -0.00331  -0.00677  -0.00820   1.92500
   A72        2.04216  -0.00122  -0.00511  -0.00009  -0.00458   2.03758
   A73        1.84008   0.00044   0.00502   0.00284   0.00713   1.84721
   A74        1.85485   0.00084   0.00434   0.00396   0.00699   1.86185
   A75        1.86923   0.00096   0.00202   0.00088   0.00254   1.87177
   A76        2.12140  -0.00020   0.00225  -0.00137   0.00040   2.12180
   A77        2.08140  -0.00028  -0.00146   0.00107  -0.00028   2.08112
   A78        2.08028   0.00048  -0.00078   0.00037  -0.00007   2.08021
   A79        2.10547   0.00015   0.00033   0.00039   0.00060   2.10606
   A80        2.11517   0.00007   0.00024   0.00067   0.00070   2.11587
   A81        2.06244  -0.00022  -0.00058  -0.00094  -0.00124   2.06121
   A82        1.93253   0.00008   0.00006   0.00080   0.00095   1.93348
   A83        1.94200  -0.00020  -0.00226  -0.00182  -0.00362   1.93837
   A84        2.02161  -0.00009   0.00360  -0.00473   0.00008   2.02169
   A85        1.88156   0.00015   0.00228   0.00528   0.00593   1.88749
   A86        2.05792  -0.00010  -0.00436   0.00009  -0.00465   2.05327
   A87        1.59377   0.00019   0.00080   0.00129   0.00200   1.59576
   A88        2.83167   0.00023  -0.00449   0.00657  -0.00095   2.83072
   A89        3.62852  -0.00025  -0.01041  -0.01141  -0.01750   3.61102
    D1       -1.02251  -0.00001   0.00105   0.00040   0.00139  -1.02112
    D2        1.08837  -0.00007   0.00014   0.00004   0.00021   1.08858
    D3        3.11783  -0.00003   0.00057   0.00055   0.00097   3.11881
    D4       -3.11115   0.00006   0.00174   0.00070   0.00222  -3.10893
    D5       -1.00027   0.00000   0.00084   0.00034   0.00104  -0.99923
    D6        1.02920   0.00004   0.00126   0.00085   0.00180   1.03100
    D7        1.09683   0.00007   0.00168  -0.00019   0.00155   1.09838
    D8       -3.07548   0.00000   0.00077  -0.00056   0.00038  -3.07510
    D9       -1.04601   0.00005   0.00120  -0.00005   0.00114  -1.04487
   D10        2.08944  -0.00009  -0.00928  -0.02644  -0.02785   2.06158
   D11       -1.02250  -0.00010  -0.01117  -0.02231  -0.02686  -1.04935
   D12       -0.03521  -0.00003  -0.00858  -0.02589  -0.02672  -0.06193
   D13        3.13604  -0.00003  -0.01046  -0.02176  -0.02572   3.11032
   D14       -2.05318  -0.00007  -0.00848  -0.02705  -0.02742  -2.08060
   D15        1.11807  -0.00007  -0.01037  -0.02292  -0.02642   1.09165
   D16       -3.10928  -0.00004  -0.00195   0.00300   0.00013  -3.10915
   D17        0.04436   0.00004  -0.00114   0.00632   0.00327   0.04763
   D18        0.00659  -0.00003  -0.00031  -0.00057  -0.00072   0.00587
   D19       -3.12295   0.00005   0.00049   0.00275   0.00242  -3.12054
   D20        3.11531   0.00001   0.00124  -0.00292  -0.00079   3.11452
   D21       -0.02312  -0.00002   0.00142  -0.00527  -0.00226  -0.02539
   D22       -0.00362   0.00002  -0.00019   0.00024  -0.00001  -0.00364
   D23        3.14113  -0.00001  -0.00001  -0.00211  -0.00149   3.13964
   D24       -0.00723   0.00004   0.00071   0.00070   0.00120  -0.00603
   D25        3.12192  -0.00003   0.00269  -0.00716  -0.00231   3.11961
   D26        3.12314  -0.00004  -0.00004  -0.00239  -0.00173   3.12141
   D27       -0.03089  -0.00010   0.00194  -0.01025  -0.00524  -0.03613
   D28       -0.00080   0.00001   0.00065   0.00019   0.00077  -0.00002
   D29        3.13867  -0.00003   0.00017  -0.00078  -0.00038   3.13828
   D30        3.13762   0.00004   0.00047   0.00256   0.00226   3.13988
   D31       -0.00610   0.00001  -0.00002   0.00158   0.00110  -0.00500
   D32        0.00483  -0.00003  -0.00083  -0.00054  -0.00119   0.00364
   D33       -3.12417   0.00004  -0.00282   0.00741   0.00238  -3.12178
   D34       -3.13457   0.00001  -0.00032   0.00046  -0.00001  -3.13458
   D35        0.01961   0.00007  -0.00232   0.00841   0.00357   0.02319
   D36       -2.60206   0.00012   0.00786   0.00178   0.00922  -2.59284
   D37        1.58889   0.00001   0.00645  -0.00420   0.00351   1.59240
   D38       -0.19941  -0.00005   0.00496  -0.00233   0.00314  -0.19627
   D39        0.52457   0.00004   0.01024  -0.00767   0.00498   0.52955
   D40       -1.56766  -0.00007   0.00883  -0.01366  -0.00073  -1.56839
   D41        2.92722  -0.00013   0.00734  -0.01178  -0.00110   2.92612
   D42       -1.06241   0.00000   0.00061   0.00093   0.00114  -1.06127
   D43        3.09335  -0.00003   0.00041   0.00074   0.00088   3.09424
   D44        1.06635  -0.00004   0.00037   0.00079   0.00083   1.06719
   D45        1.06375   0.00005   0.00098   0.00114   0.00176   1.06551
   D46       -1.06367   0.00002   0.00078   0.00094   0.00150  -1.06217
   D47       -3.09067   0.00001   0.00074   0.00100   0.00145  -3.08922
   D48        3.14096   0.00004   0.00061   0.00158   0.00175  -3.14047
   D49        1.01354   0.00001   0.00042   0.00139   0.00150   1.01504
   D50       -1.01346   0.00000   0.00037   0.00144   0.00144  -1.01201
   D51       -0.06959   0.00001  -0.00073  -0.00092  -0.00127  -0.07086
   D52        3.07164   0.00001   0.00244  -0.00299   0.00050   3.07214
   D53        2.05918   0.00002  -0.00044  -0.00094  -0.00111   2.05807
   D54       -1.08278   0.00002   0.00274  -0.00301   0.00066  -1.08211
   D55       -2.19983   0.00000  -0.00040  -0.00115  -0.00119  -2.20102
   D56        0.94140   0.00000   0.00277  -0.00323   0.00058   0.94198
   D57        3.14096  -0.00001   0.00270  -0.00196   0.00147  -3.14075
   D58       -0.02195   0.00002   0.00242  -0.00033   0.00220  -0.01975
   D59       -0.00032  -0.00002  -0.00004  -0.00016  -0.00006  -0.00037
   D60        3.11995   0.00001  -0.00033   0.00147   0.00067   3.12063
   D61       -3.14155   0.00001  -0.00203   0.00166  -0.00098   3.14065
   D62        0.00137  -0.00002  -0.00272   0.00144  -0.00174  -0.00037
   D63       -0.00023   0.00001   0.00040   0.00007   0.00037   0.00014
   D64       -3.14050  -0.00001  -0.00028  -0.00015  -0.00039  -3.14089
   D65        0.00075   0.00002  -0.00033   0.00019  -0.00028   0.00048
   D66       -3.12172  -0.00009   0.00105  -0.00655  -0.00371  -3.12543
   D67       -3.12100  -0.00001  -0.00007  -0.00133  -0.00096  -3.12196
   D68        0.03971  -0.00012   0.00132  -0.00807  -0.00439   0.03532
   D69        0.00072   0.00000  -0.00064   0.00004  -0.00056   0.00016
   D70       -3.13648  -0.00003  -0.00104  -0.00032  -0.00119  -3.13767
   D71        3.14098   0.00002   0.00005   0.00026   0.00020   3.14118
   D72        0.00378   0.00000  -0.00035  -0.00010  -0.00042   0.00336
   D73       -0.00089  -0.00001   0.00059  -0.00014   0.00051  -0.00038
   D74        3.12033   0.00010  -0.00089   0.00707   0.00418   3.12451
   D75        3.13619   0.00002   0.00100   0.00023   0.00115   3.13734
   D76       -0.02577   0.00013  -0.00048   0.00744   0.00481  -0.02096
   D77        0.49019   0.00001  -0.00419   0.01986   0.00975   0.49995
   D78        2.61826  -0.00009  -0.00548   0.02152   0.00971   2.62797
   D79       -1.89540   0.00018  -0.00510   0.02632   0.01367  -1.88173
   D80       -2.62779  -0.00012  -0.00248   0.01151   0.00551  -2.62228
   D81       -0.49972  -0.00022  -0.00376   0.01317   0.00547  -0.49425
   D82        1.26980   0.00005  -0.00338   0.01797   0.00943   1.27923
   D83       -2.03478   0.00008  -0.00450  -0.00688  -0.00918  -2.04396
   D84        2.12621   0.00001  -0.00464  -0.01020  -0.01199   2.11422
   D85        0.03280   0.00001  -0.00076  -0.01192  -0.00904   0.02376
   D86        0.94740  -0.00007  -0.01108  -0.01003  -0.01796   0.92944
   D87       -1.17479  -0.00014  -0.01122  -0.01336  -0.02078  -1.19557
   D88        3.01498  -0.00013  -0.00734  -0.01507  -0.01783   2.99716
   D89        3.13163   0.00005  -0.00556  -0.00567  -0.00959   3.12204
   D90        1.09624  -0.00055  -0.00614  -0.00792  -0.01185   1.08438
   D91       -1.02597  -0.00007  -0.00629  -0.00715  -0.01141  -1.03738
   D92       -1.04303   0.00018  -0.00535  -0.00502  -0.00869  -1.05172
   D93       -3.07843  -0.00042  -0.00593  -0.00728  -0.01095  -3.08938
   D94        1.08255   0.00007  -0.00608  -0.00650  -0.01051   1.07204
   D95        1.03832   0.00043  -0.00300  -0.00630  -0.00737   1.03095
   D96       -0.99707  -0.00017  -0.00358  -0.00856  -0.00963  -1.00670
   D97       -3.11928   0.00031  -0.00373  -0.00778  -0.00919  -3.12847
   D98        1.15977  -0.00002  -0.01891  -0.02567  -0.03691   1.12285
   D99       -0.86300  -0.00010  -0.02200  -0.02516  -0.03960  -0.90261
   D100      -3.01160   0.00021  -0.01820  -0.02051  -0.03258  -3.04417
   D101      -3.01013  -0.00006  -0.01733  -0.02656  -0.03598  -3.04611
   D102       1.25028  -0.00014  -0.02043  -0.02605  -0.03867   1.21161
   D103      -0.89831   0.00017  -0.01663  -0.02140  -0.03164  -0.92995
   D104      -0.93760  -0.00052  -0.02097  -0.02883  -0.04114  -0.97874
   D105      -2.96037  -0.00060  -0.02406  -0.02831  -0.04383  -3.00420
   D106       1.17422  -0.00029  -0.02026  -0.02366  -0.03680   1.13742
   D107       2.84701  -0.00030  -0.07284   0.04779  -0.03938   2.80763
   D108      -0.31042  -0.00025  -0.07228   0.05294  -0.03528  -0.34570
   D109      -1.29442  -0.00048  -0.07535   0.05079  -0.03968  -1.33410
   D110       1.83133  -0.00042  -0.07480   0.05593  -0.03558   1.79575
   D111       0.66593   0.00083  -0.06648   0.05619  -0.02721   0.63872
   D112      -2.49151   0.00089  -0.06592   0.06133  -0.02311  -2.51461
   D113      -0.73436   0.00001  -0.00486   0.02202   0.01051  -0.72385
   D114       1.45489   0.00003  -0.00498   0.02151   0.00979   1.46468
   D115      -2.79232   0.00023  -0.00577   0.02646   0.01274  -2.77958
   D116       2.49700  -0.00012   0.00009   0.02326   0.01640   2.51340
   D117      -1.59693  -0.00009  -0.00003   0.02275   0.01568  -1.58125
   D118       0.43905   0.00010  -0.00082   0.02770   0.01863   0.45768
   D119      -3.10411  -0.00016  -0.00181  -0.00423  -0.00475  -3.10886
   D120       0.05340  -0.00045  -0.00102  -0.01338  -0.01036   0.04304
   D121       0.02202  -0.00011  -0.00127   0.00078  -0.00075   0.02128
   D122      -3.10366  -0.00040  -0.00047  -0.00837  -0.00636  -3.11001
         Item               Value     Threshold  Converged?
 Maximum Force            0.001479     0.000450     NO 
 RMS     Force            0.000299     0.000300     YES
 Maximum Displacement     0.130415     0.001800     NO 
 RMS     Displacement     0.025799     0.001200     NO 
 Predicted change in Energy=-7.617124D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062081    3.307753    1.827582
      2          6           0       -4.072934    2.810959    0.357518
      3          6           0       -2.712055    2.408049   -0.137252
      4          6           0       -2.203261    1.200940   -0.587170
      5          7           0       -1.624947    3.294215   -0.190911
      6          6           0       -0.521796    2.637752   -0.647863
      7          7           0       -0.836420    1.349424   -0.899270
      8          6           0        4.112007    2.286925    2.563084
      9          6           0        4.898688    1.543644    1.462221
     10          6           0        4.010842    0.949517    0.401392
     11          6           0        2.633069    0.884511    0.270468
     12          7           0        4.506792    0.298904   -0.739898
     13          6           0        3.467448   -0.131017   -1.510598
     14          7           0        2.301715    0.209938   -0.923866
     15          1           0       -3.673642    2.539802    2.506396
     16          1           0       -5.081151    3.554607    2.142497
     17          1           0       -3.455984    4.214762    1.951940
     18          1           0       -4.740855    1.947771    0.265359
     19          1           0       -4.488545    3.593631   -0.292361
     20          1           0       -2.724526    0.266198   -0.714036
     21          1           0       -1.658458    4.273321    0.072619
     22          1           0        0.444355    3.097518   -0.783508
     23          1           0        3.536090    3.124066    2.149417
     24          1           0        3.426949    1.613051    3.092400
     25          1           0        4.806947    2.696719    3.302435
     26          1           0        5.499472    0.744653    1.920367
     27          1           0        5.611074    2.236530    0.991556
     28          1           0        1.882578    1.254083    0.949241
     29          1           0        5.489834    0.168823   -0.956433
     30          1           0        3.582280   -0.663528   -2.441143
     31          8           0        0.427983   -0.179787   -3.634193
     32          1           0        0.111576   -0.982809   -4.091764
     33          1           0        0.601624    0.546761   -4.263006
     34          6           0       -2.877897   -3.551917    2.497948
     35          1           0       -2.083552   -3.436849    3.244601
     36          1           0       -3.455582   -2.620345    2.467036
     37          1           0       -3.548397   -4.344125    2.844468
     38          6           0       -2.304096   -3.899327    1.107697
     39          1           0       -3.133342   -4.024585    0.398606
     40          1           0       -1.781948   -4.864344    1.180561
     41          6           0       -1.335944   -2.801353    0.601897
     42          1           0       -0.458859   -2.751117    1.266582
     43          1           0       -1.813888   -1.815530    0.661780
     44          6           0       -0.802823   -2.958359   -0.812448
     45          8           0       -0.301001   -1.958463   -1.461971
     46          7           0       -0.841084   -4.164942   -1.396810
     47          1           0       -0.465078   -4.300496   -2.330038
     48          1           0       -1.251929   -4.963661   -0.926963
     49         30           0        0.405139   -0.110119   -1.565925
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.551776   0.000000
     3  C    2.548060   1.503039   0.000000
     4  C    3.704714   2.642021   1.385067   0.000000
     5  N    3.164510   2.554790   1.403558   2.207548   0.000000
     6  C    4.371538   3.694777   2.260691   2.212563   1.362604
     7  N    4.655714   3.767045   2.284594   1.409862   2.214895
     8  C    8.270355   8.493079   7.339912   7.140453   6.442962
     9  C    9.140074   9.127785   7.824891   7.399671   6.953787
    10  C    8.530380   8.295440   6.900348   6.297265   6.132744
    11  C    7.288467   6.977769   5.572949   4.921967   4.914290
    12  N    9.437729   9.007022   7.544762   6.772135   6.846276
    13  C    8.925380   8.306771   6.820499   5.897777   6.277442
    14  N    7.593737   7.003101   5.530674   4.624961   5.046650
    15  H    1.096094   2.202415   2.816182   3.677597   3.470123
    16  H    1.094810   2.180748   3.482020   4.612275   4.178270
    17  H    1.097945   2.212119   2.860484   4.135157   2.965116
    18  H    2.179639   1.095310   2.118957   2.779199   3.424905
    19  H    2.181228   1.098931   2.141396   3.321808   2.880995
    20  H    4.183293   3.072823   2.218189   1.077755   3.263682
    21  H    3.128837   2.837140   2.152523   3.189304   1.014505
    22  H    5.212481   4.667972   3.294836   3.262734   2.161452
    23  H    7.607203   7.823439   6.691850   6.642851   5.669426
    24  H    7.781861   8.072349   6.982124   6.738571   6.255247
    25  H    9.011560   9.356168   8.273462   8.155329   7.343687
    26  H    9.899565   9.916808   8.627274   8.113447   7.855896
    27  H    9.768132   9.721728   8.401078   8.039195   7.407897
    28  H    6.350434   6.184022   4.860325   4.365485   4.214833
    29  H   10.432771  10.007691   8.541439   7.770800   7.808598
    30  H    9.614018   8.860410   7.373002   6.354993   6.916826
    31  O    7.883819   6.718376   5.365196   4.256078   5.304658
    32  H    8.418254   7.190196   5.925283   4.733858   6.043600
    33  H    8.152822   6.951787   5.609520   4.669808   5.393337
    34  C    6.993337   6.818779   6.518663   5.706376   7.461191
    35  H    7.170229   7.164356   6.781945   6.017132   7.571016
    36  H    5.993254   5.859202   5.711382   5.049623   6.737798
    37  H    7.736225   7.593108   7.428457   6.658323   8.441411
    38  C    7.453238   6.979935   6.441996   5.375450   7.341299
    39  H    7.527796   6.899941   6.468647   5.398417   7.495840
    40  H    8.508867   8.052099   7.449123   6.331670   8.274519
    41  C    6.801126   6.248911   5.438556   4.264325   6.153700
    42  H    7.071622   6.695120   5.802123   4.700860   6.326933
    43  H    5.715024   5.157544   4.391329   3.287944   5.183847
    44  C    7.540337   6.734054   5.735799   4.394513   6.336945
    45  O    7.259471   6.347079   5.160861   3.790210   5.564086
    46  N    8.752869   7.885793   6.949189   5.594974   7.596556
    47  H    9.386677   8.415010   7.406875   6.026995   7.975011
    48  H    9.159736   8.369748   7.556303   6.246822   8.299002
    49  Zn   6.569155   5.682031   4.254313   3.079056   4.195403
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.349808   0.000000
     8  C    5.648486   6.111770   0.000000
     9  C    5.918714   6.205306   1.543772   0.000000
    10  C    4.949331   5.034639   2.543974   1.505528   0.000000
    11  C    3.724293   3.690770   3.067590   2.643437   1.385506
    12  N    5.546655   5.447835   3.875277   2.559743   1.404210
    13  C    4.931984   4.592244   4.780876   3.700079   2.262418
    14  N    3.733990   3.338701   4.444081   3.770471   2.285695
    15  H    4.460165   4.589705   7.789961   8.692955   8.124736
    16  H    5.423508   5.668591   9.289675  10.203133   9.616770
    17  H    4.225565   4.816812   7.833552   8.784944   8.295753
    18  H    4.371556   4.118130   9.152471   9.721964   8.809496
    19  H    4.095751   4.329298   9.155901   9.767350   8.928169
    20  H    3.237386   2.184637   7.846084   8.030028   6.861216
    21  H    2.118061   3.188964   6.591392   7.237285   6.580025
    22  H    1.078533   2.170165   5.030746   5.224834   4.328709
    23  H    4.952547   5.618068   1.097089   2.196962   2.830131
    24  H    5.534634   5.846302   1.097081   2.197343   2.832443
    25  H    6.633539   7.163597   1.094310   2.173565   3.478872
    26  H    6.814345   6.961294   2.171807   1.099648   2.136650
    27  H    6.360878   6.777341   2.172428   1.099595   2.136688
    28  H    3.200983   3.289229   2.939661   3.073095   2.218650
    29  H    6.506191   6.435726   4.332639   2.844200   2.154203
    30  H    5.563968   5.094531   5.833358   4.673413   3.296299
    31  O    4.214115   3.378905   7.619904   6.995059   5.513452
    32  H    5.036871   4.065713   8.425058   7.755395   6.255127
    33  H    4.324763   3.745258   7.870607   7.227500   5.791510
    34  C    7.332075   6.303322   9.107967   9.354824   8.491948
    35  H    7.381810   6.452551   8.462329   8.759787   8.029052
    36  H    6.779179   5.826757   9.019918   9.388412   8.529847
    37  H    8.372770   7.333955  10.135669  10.388920   9.546379
    38  C    6.999427   5.807872   9.030738   9.035027   7.993034
    39  H    7.232011   5.986677   9.849629   9.831071   8.705232
    40  H    7.823845   6.620471   9.369670   9.261346   8.244058
    41  C    5.639911   4.442069   7.708242   7.647862   6.534321
    42  H    5.719175   4.652731   6.924998   6.869247   5.866981
    43  H    4.818338   3.661865   7.453947   7.548737   6.452966
    44  C    5.605579   4.308789   7.941207   7.612449   6.317933
    45  O    4.672977   3.397856   7.327962   6.917544   5.524533
    46  N    6.851242   5.536768   9.046572   8.585278   7.275467
    47  H    7.139483   5.840085   9.396088   8.792337   7.420055
    48  H    7.641496   6.326804   9.670741   9.267325   8.026641
    49  Zn   3.041848   2.028833   6.044452   5.665384   4.241964
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207853   0.000000
    13  C    2.213522   1.363469   0.000000
    14  N    1.411127   2.214525   1.348865   0.000000
    15  H    6.893037   9.081825   8.617696   7.273229   0.000000
    16  H    8.375147  10.527889  10.000373   8.665801   1.772944
    17  H    7.141042   9.272850   8.877437   7.580237   1.777719
    18  H    7.450188   9.447131   8.651684   7.350655   2.551801
    19  H    7.640254   9.590182   8.868761   7.612872   3.099622
    20  H    5.482279   7.231439   6.255625   5.030934   4.054784
    21  H    5.471781   7.380142   6.941159   5.760820   3.604070
    22  H    3.286142   4.933308   4.482319   3.436220   5.300228
    23  H    3.059658   4.155953   4.898570   4.411451   7.242170
    24  H    3.020649   4.192798   4.922500   4.400600   7.184752
    25  H    4.147610   4.709572   5.740700   5.506532   8.519313
    26  H    3.310286   2.874215   4.082577   4.312914   9.365469
    27  H    3.349095   2.823431   4.057238   4.327560   9.412368
    28  H    1.077290   3.263749   3.237457   2.185051   5.911800
    29  H    3.190392   1.014978   2.118265   3.188550  10.078790
    30  H    3.263473   2.162229   1.078271   2.169081   9.348147
    31  O    4.608851   5.024218   3.708151   3.317925   7.869328
    32  H    5.373442   5.674127   4.318547   4.031740   8.382862
    33  H    4.979280   5.265364   4.030891   3.762129   8.250753
    34  C    7.417162   8.935664   8.248297   7.258701   6.143479
    35  H    7.054511   8.559481   8.022098   7.064400   6.228458
    36  H    7.360747   9.066744   8.363413   7.256390   5.164902
    37  H    8.495565   9.964510   9.270327   8.316468   6.893362
    38  C    6.925435   8.211391   7.373354   6.498215   6.730111
    39  H    7.574109   8.852141   7.897807   7.015694   6.915626
    40  H    7.305475   8.360355   7.563259   6.844943   7.756141
    41  C    5.426648   6.749043   5.887777   4.962700   6.133505
    42  H    4.875454   6.163301   5.476636   4.602899   6.313937
    43  H    5.217161   6.810766   5.953934   4.853348   5.082343
    44  C    5.267420   6.229530   5.168800   4.437192   7.034636
    45  O    4.437636   5.360221   4.188453   3.430110   6.881644
    46  N    6.351892   6.996945   5.903301   5.407443   8.259056
    47  H    6.576127   6.957192   5.789715   5.475078   8.970823
    48  H    7.122370   7.803362   6.779941   6.276505   8.599686
    49  Zn   3.053735   4.203948   3.062881   2.027727   6.343684
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.764450   0.000000
    18  H    2.494267   3.103981   0.000000
    19  H    2.506239   2.547326   1.756009   0.000000
    20  H    4.952483   4.820127   2.802229   3.789642   0.000000
    21  H    4.063959   2.601226   3.866071   2.933356   4.220470
    22  H    6.269103   4.893216   5.413728   4.982054   4.250060
    23  H    8.627992   7.079387   8.569782   8.401044   7.453998
    24  H    8.778367   7.446094   8.649695   8.833705   7.358235
    25  H    9.992792   8.509073  10.047153  10.006656   8.874827
    26  H   10.949646   9.604314  10.442741  10.619478   8.648881
    27  H   10.834466   9.329913  10.381386  10.270952   8.733469
    28  H    7.430328   6.186377   6.694681   6.899729   4.996781
    29  H   11.524435  10.239918  10.455832  10.570636   8.218513
    30  H   10.670400   9.624658   9.133379   9.374373   6.604778
    31  O    8.812854   8.099515   6.815416   7.041219   4.320247
    32  H    9.296159   8.733189   7.149749   7.519334   4.583944
    33  H    9.075877   8.279129   7.142199   7.138576   4.872083
    34  C    7.448715   7.807280   6.221064   7.838295   4.991829
    35  H    7.686396   7.880463   6.703079   8.229322   5.458407
    36  H    6.393577   6.854488   5.231347   6.877120   4.357268
    37  H    8.076637   8.605794   6.903746   8.586707   5.881903
    38  C    8.021469   8.238812   6.390296   7.929464   4.565859
    39  H    8.017435   8.390696   6.186347   7.768605   4.451507
    40  H    9.093338   9.264318   7.483157   9.001806   5.549812
    41  C    7.536461   7.452722   5.853277   7.185709   3.615205
    42  H    7.867335   7.614194   6.435642   7.676229   4.261488
    43  H    6.458010   6.381646   4.784006   6.109271   2.656260
    44  C    8.333937   8.132329   6.382780   7.535490   3.755049
    45  O    8.138548   7.727704   6.160733   7.051898   3.373721
    46  N    9.491907   9.395280   7.438836   8.644029   4.862976
    47  H   10.149598   9.989519   8.003699   9.091626   5.345209
    48  H    9.830840   9.868606   7.833398   9.170913   5.437398
    49  Zn   7.568486   6.781463   5.836931   6.268004   3.265292
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556813   0.000000
    23  H    5.711148   4.261640   0.000000
    24  H    6.485175   5.110985   1.784459   0.000000
    25  H    7.397219   5.990640   1.768375   1.767157   0.000000
    26  H    8.191559   6.196863   3.093370   2.534389   2.490033
    27  H    7.605200   5.530563   2.536518   3.093974   2.489690
    28  H    4.735314   2.910181   2.769722   2.665910   4.021275
    29  H    8.306861   5.836438   4.711357   4.768054   4.999455
    30  H    7.626062   5.171053   5.951575   5.985569   6.766074
    31  O    6.158236   4.343662   7.350232   7.579916   8.692894
    32  H    6.935562   5.263494   8.218641   8.327209   9.500506
    33  H    6.147591   4.317175   7.508180   7.951191   8.918686
    34  C    8.282729   8.125287   9.264418   8.171986   9.937277
    35  H    8.347988   8.081703   8.707779   7.475980   9.225128
    36  H    7.515685   7.646535   9.054425   8.104440   9.860955
    37  H    9.247453   9.191426  10.317311   9.176321  10.935949
    38  C    8.263196   7.751546   9.193530   8.195745   9.944427
    39  H    8.434263   8.057397   9.932264   9.059629  10.800756
    40  H    9.205418   8.497366   9.645460   8.529031  10.251124
    41  C    7.101772   6.315496   7.825735   6.955194   8.675069
    42  H    7.225463   6.263002   7.159384   6.122016   7.845529
    43  H    6.119263   5.597013   7.432021   6.717846   8.436166
    44  C    7.335711   6.183036   8.037083   7.350959   8.965584
    45  O    6.559939   5.155464   7.321031   6.884448   8.394130
    46  N    8.604163   7.400799   9.212221   8.470793  10.053137
    47  H    8.983722   7.612453   9.549816   8.917441  10.415374
    48  H    9.299799   8.238966   9.889417   9.016669  10.643270
    49  Zn   5.114471   3.301916   5.836658   5.813832   7.138290
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760920   0.000000
    28  H    3.779488   3.855992   0.000000
    29  H    2.933880   2.843373   4.221573   0.000000
    30  H    4.968034   4.930493   4.249814   2.556547   0.000000
    31  O    7.578108   7.355309   5.017937   5.737095   3.406899
    32  H    8.255862   8.151611   5.792397   6.331051   3.856459
    33  H    7.890638   7.453880   5.413748   5.913616   3.697066
    34  C    9.432625  10.384506   6.939614   9.787521   8.629674
    35  H    8.760183   9.821950   6.557721   9.381137   8.492387
    36  H    9.582017  10.390887   6.768371   9.975974   8.800616
    37  H   10.421782  11.429532   8.026662  10.793663   9.608903
    38  C    9.117162  10.015595   6.641610   9.030826   7.596978
    39  H    9.979321  10.771163   7.302533   9.684005   8.028726
    40  H    9.221021  10.252556   7.135643   9.098259   7.716121
    41  C    7.812518   8.590295   5.189036   7.605366   6.165980
    42  H    6.938987   7.861065   4.650232   6.989620   5.868224
    43  H    7.850083   8.465105   4.813421   7.739549   6.330392
    44  C    7.803813   8.448632   5.297131   7.028338   5.210376
    45  O    7.238268   7.653129   4.571916   6.189886   4.208979
    46  N    8.678159   9.397525   6.502933   7.684789   5.737306
    47  H    8.893555   9.522884   6.864293   7.571168   5.442516
    48  H    9.288355  10.130364   7.211492   8.473171   6.644806
    49  Zn   6.231941   6.256935   3.220238   5.128685   3.341630
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976898   0.000000
    33  H    0.976438   1.615257   0.000000
    34  C    7.739719   7.678644   8.638098   0.000000
    35  H    8.014615   8.041341   8.913108   1.096227   0.000000
    36  H    7.633046   7.643560   8.472600   1.096587   1.775881
    37  H    8.667545   8.532594   9.573904   1.094184   1.768905
    38  C    6.617005   6.432414   7.553500   1.543612   2.197472
    39  H    6.612788   6.320231   7.521822   2.167003   3.089851
    40  H    7.071826   6.815362   8.037033   2.158489   2.527640
    41  C    5.284742   5.237640   6.215410   2.556555   2.818982
    42  H    5.604981   5.671348   6.525103   2.830068   2.649984
    43  H    5.114394   5.195866   5.972323   2.742019   3.061431
    44  C    4.146997   3.936095   5.115144   3.951830   4.281222
    45  O    2.900630   2.835126   3.864801   4.986024   5.245467
    46  N    4.743193   4.277419   5.700583   4.437741   4.859685
    47  H    4.413459   3.800429   5.326362   5.448992   5.868726
    48  H    5.747751   5.265197   6.702954   4.045591   4.519369
    49  Zn   2.069567   2.688425   2.782867   6.256145   6.356246
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.767056   0.000000
    38  C    2.193061   2.182315   0.000000
    39  H    2.520740   2.501323   1.098248   0.000000
    40  H    3.080844   2.481845   1.099639   1.772827   0.000000
    41  C    2.829200   3.507736   1.548773   2.183634   2.188539
    42  H    3.230873   3.817413   2.179112   3.086739   2.494733
    43  H    2.569403   3.763833   2.186631   2.586531   3.092802
    44  C    4.231595   4.778237   2.612699   2.834573   2.926354
    45  O    5.081984   5.897658   3.792431   3.968974   4.197656
    46  N    4.914335   5.034886   2.912647   2.915075   2.831471
    47  H    5.897283   6.023642   3.919304   3.826390   3.791619
    48  H    4.676157   4.458843   2.525808   2.485701   2.175418
    49  Zn   6.121370   7.280715   5.370875   5.630565   5.910092
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101639   0.000000
    43  H    1.097208   1.754199   0.000000
    44  C    1.519618   2.117457   2.121712   0.000000
    45  O    2.457869   2.845737   2.611432   1.293637   0.000000
    46  N    2.469634   3.039516   3.271679   1.341188   2.272551
    47  H    3.406183   3.916157   4.116470   2.053895   2.503114
    48  H    2.649537   3.214957   3.570803   2.058165   3.197141
    49  Zn   3.869568   3.967928   3.577034   3.184238   1.981367
                   46         47         48         49
    46  N    0.000000
    47  H    1.015219   0.000000
    48  H    1.013657   1.739983   0.000000
    49  Zn   4.245381   4.347460   5.168270   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.273256   -4.509411    1.082019
      2          6           0        3.333702   -3.750660   -0.270258
      3          6           0        2.101594   -2.933835   -0.541982
      4          6           0        1.904137   -1.574047   -0.716329
      5          7           0        0.818521   -3.494614   -0.638035
      6          6           0       -0.096598   -2.508570   -0.854748
      7          7           0        0.531354   -1.314824   -0.906010
      8          6           0       -4.291925   -1.662284    2.831500
      9          6           0       -4.914682   -0.545137    1.966984
     10          6           0       -3.961430    0.007991    0.941326
     11          6           0       -2.624351   -0.245661    0.681503
     12          7           0       -4.330711    0.973232   -0.009331
     13          6           0       -3.258783    1.275815   -0.795754
     14          7           0       -2.193325    0.547925   -0.402801
     15          1           0        3.138178   -3.818809    1.922403
     16          1           0        4.207270   -5.058067    1.240777
     17          1           0        2.457808   -5.244209    1.106548
     18          1           0        4.198948   -3.079092   -0.277433
     19          1           0        3.492669   -4.467665   -1.087743
     20          1           0        2.645022   -0.791442   -0.729601
     21          1           0        0.607868   -4.483650   -0.556475
     22          1           0       -1.155562   -2.678659   -0.968318
     23          1           0       -3.979906   -2.517282    2.218941
     24          1           0       -3.425862   -1.297220    3.397405
     25          1           0       -5.028527   -2.024868    3.555008
     26          1           0       -5.258244    0.271051    2.618926
     27          1           0       -5.808852   -0.933046    1.457969
     28          1           0       -1.961360   -0.916047    1.202636
     29          1           0       -5.255323    1.382783   -0.096160
     30          1           0       -3.280434    1.993058   -1.600591
     31          8           0       -0.434571    0.988685   -3.181496
     32          1           0        0.056220    1.762361   -3.520433
     33          1           0       -0.827305    0.466664   -3.907227
     34          6           0        3.972559    2.158091    3.072537
     35          1           0        3.218081    2.098236    3.865566
     36          1           0        4.282444    1.137522    2.817754
     37          1           0        4.845684    2.675090    3.481933
     38          6           0        3.434932    2.904159    1.832749
     39          1           0        4.227768    2.957621    1.074658
     40          1           0        3.189636    3.934417    2.128730
     41          6           0        2.185977    2.202278    1.244384
     42          1           0        1.364345    2.240589    1.977229
     43          1           0        2.390501    1.137024    1.079253
     44          6           0        1.636162    2.762426   -0.056837
     45          8           0        0.854310    2.066478   -0.817009
     46          7           0        1.958158    4.012798   -0.419710
     47          1           0        1.580427    4.418714   -1.270134
     48          1           0        2.589638    4.575921    0.138525
     49         30           0       -0.317477    0.508638   -1.171782
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1991828      0.1571840      0.1205492
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1915.2524315333 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12330 LenP2D=   47331.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999993    0.003122   -0.000368   -0.001901 Ang=   0.42 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09205975     A.U. after   10 cycles
            NFock= 10  Conv=0.43D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12330 LenP2D=   47331.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000005729   -0.000175836   -0.000121018
      3        6          -0.000007654    0.000239782   -0.000061244
      4        6           0.000246899   -0.000096728    0.000076392
      5        7          -0.000024339    0.000000133    0.000090193
      6        6           0.000136115    0.000071255    0.000056190
      7        7          -0.000564388   -0.000152782   -0.000114616
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000138527    0.000029246    0.000016852
     10        6          -0.000379957    0.000067878    0.000219795
     11        6           0.000274807   -0.000104441    0.000192984
     12        7           0.000020257   -0.000166452   -0.000185182
     13        6           0.000109124   -0.000296286    0.000190653
     14        7           0.000021945    0.000454595   -0.000293075
     15        1          -0.000029801   -0.000031668    0.000011494
     16        1          -0.000013553   -0.000028891   -0.000000145
     17        1           0.000010677    0.000042957   -0.000029007
     18        1           0.000012098   -0.000012306    0.000025264
     19        1           0.000034987    0.000088783    0.000021835
     20        1          -0.000073300    0.000045016   -0.000029796
     21        1          -0.000018441    0.000031249   -0.000004191
     22        1          -0.000012907    0.000011237   -0.000028448
     23        1           0.000011198    0.000023735    0.000006697
     24        1           0.000041607    0.000028917   -0.000005108
     25        1           0.000011684    0.000026721    0.000029292
     26        1           0.000026917    0.000003089   -0.000000980
     27        1          -0.000008724    0.000002355   -0.000008755
     28        1          -0.000010337    0.000091185   -0.000032137
     29        1          -0.000020215    0.000041768   -0.000006777
     30        1          -0.000000185    0.000060530   -0.000080212
     31        8           0.000219807    0.000285516    0.000072206
     32        1          -0.000091405   -0.000079562    0.000118912
     33        1          -0.000158898    0.000030237   -0.000046331
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000613552   -0.000125544    0.000475994
     36        1          -0.000397265    0.000713351    0.000029201
     37        1          -0.000154002   -0.000519461    0.000214998
     38        6           0.000077919    0.000415758    0.000388196
     39        1          -0.000460114    0.000164644   -0.000618742
     40        1           0.000611409   -0.000362474   -0.000149359
     41        6           0.000989220   -0.000221292   -0.000196585
     42        1          -0.000017184   -0.000070369    0.000313331
     43        1          -0.000756500    0.000035292   -0.000215817
     44        6          -0.000419314   -0.000486539   -0.000076490
     45        8           0.000361063    0.000218606    0.000603504
     46        7          -0.000295472    0.000388765    0.000016544
     47        1          -0.000120177   -0.000051850   -0.000022757
     48        1           0.000133212   -0.000210357    0.000112188
     49       30           0.000234874   -0.000530594   -0.000258794
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000989220 RMS     0.000236805

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000814462 RMS     0.000155829
 Search for a local minimum.
 Step number 100 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   97   98   99  100
 DE= -1.06D-04 DEPred=-7.62D-05 R= 1.39D+00
 TightC=F SS=  1.41D+00  RLast= 1.71D-01 DXNew= 3.7500D-01 5.1293D-01
 Trust test= 1.39D+00 RLast= 1.71D-01 DXMaxT set to 3.75D-01
 ITU=  1  1 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1  1
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1 -1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  0
     Eigenvalues ---    0.00061   0.00071   0.00165   0.00169   0.00231
     Eigenvalues ---    0.00242   0.00250   0.00342   0.00361   0.00599
     Eigenvalues ---    0.00745   0.00878   0.01254   0.01381   0.01536
     Eigenvalues ---    0.01899   0.01908   0.01934   0.02024   0.02050
     Eigenvalues ---    0.02255   0.02292   0.02400   0.02467   0.03031
     Eigenvalues ---    0.03200   0.03479   0.03605   0.03690   0.03970
     Eigenvalues ---    0.04078   0.04125   0.04324   0.04440   0.04578
     Eigenvalues ---    0.04733   0.04904   0.05280   0.05329   0.05347
     Eigenvalues ---    0.05382   0.05471   0.05514   0.05549   0.05584
     Eigenvalues ---    0.05840   0.06512   0.08498   0.09539   0.09544
     Eigenvalues ---    0.09926   0.10474   0.11125   0.11711   0.12574
     Eigenvalues ---    0.12866   0.13031   0.13275   0.13947   0.14276
     Eigenvalues ---    0.14361   0.15306   0.15435   0.15764   0.15857
     Eigenvalues ---    0.15909   0.15968   0.15994   0.15999   0.16011
     Eigenvalues ---    0.16018   0.16026   0.16037   0.16069   0.16083
     Eigenvalues ---    0.16090   0.16167   0.16311   0.16406   0.16468
     Eigenvalues ---    0.16622   0.19942   0.21369   0.21668   0.22383
     Eigenvalues ---    0.23152   0.23276   0.23755   0.23992   0.24923
     Eigenvalues ---    0.24979   0.25521   0.25946   0.26816   0.27712
     Eigenvalues ---    0.27922   0.28470   0.31758   0.32364   0.32507
     Eigenvalues ---    0.32793   0.33444   0.33665   0.33738   0.33929
     Eigenvalues ---    0.33958   0.33973   0.33996   0.34068   0.34129
     Eigenvalues ---    0.34171   0.34182   0.34245   0.34460   0.35114
     Eigenvalues ---    0.36231   0.36321   0.36437   0.36744   0.38997
     Eigenvalues ---    0.39511   0.40255   0.42687   0.43138   0.44876
     Eigenvalues ---    0.45132   0.45139   0.45300   0.45598   0.46923
     Eigenvalues ---    0.50728   0.51028   0.51503   0.51915   0.53376
     Eigenvalues ---    0.53840   0.56393   0.701431000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   100   99   98   97   96
 RFO step:  Lambda=-2.04052576D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    2.13498    0.10558   -0.41945   -0.73170   -0.08941
 Iteration  1 RMS(Cart)=  0.07351384 RMS(Int)=  0.00346636
 Iteration  2 RMS(Cart)=  0.00465084 RMS(Int)=  0.00031272
 Iteration  3 RMS(Cart)=  0.00001434 RMS(Int)=  0.00031268
 New curvilinear step failed, DQL= 6.98D-05 SP=-8.90D-05.
 ITry= 1 IFail=1 DXMaxC= 4.53D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07346799 RMS(Int)=  0.00334952
 Iteration  2 RMS(Cart)=  0.00451517 RMS(Int)=  0.00031173
 Iteration  3 RMS(Cart)=  0.00001282 RMS(Int)=  0.00031170
 New curvilinear step failed, DQL= 6.77D-05 SP=-7.66D-05.
 ITry= 2 IFail=1 DXMaxC= 4.48D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07349129 RMS(Int)=  0.00323649
 Iteration  2 RMS(Cart)=  0.00438575 RMS(Int)=  0.00031075
 Iteration  3 RMS(Cart)=  0.00001140 RMS(Int)=  0.00031072
 New curvilinear step failed, DQL= 6.58D-05 SP=-6.97D-05.
 ITry= 3 IFail=1 DXMaxC= 4.44D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07358342 RMS(Int)=  0.00312762
 Iteration  2 RMS(Cart)=  0.00426297 RMS(Int)=  0.00030977
 Iteration  3 RMS(Cart)=  0.00001008 RMS(Int)=  0.00030975
 New curvilinear step failed, DQL= 6.39D-05 SP=-6.26D-05.
 ITry= 4 IFail=1 DXMaxC= 4.40D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07374410 RMS(Int)=  0.00302331
 Iteration  2 RMS(Cart)=  0.00414750 RMS(Int)=  0.00030880
 Iteration  3 RMS(Cart)=  0.00000878 RMS(Int)=  0.00030878
 New curvilinear step failed, DQL= 6.26D-05 SP=-6.25D-05.
 ITry= 5 IFail=1 DXMaxC= 4.37D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07397288 RMS(Int)=  0.00292403
 Iteration  2 RMS(Cart)=  0.00404030 RMS(Int)=  0.00030783
 Iteration  3 RMS(Cart)=  0.00000755 RMS(Int)=  0.00030782
 New curvilinear step failed, DQL= 6.14D-05 SP=-5.05D-05.
 ITry= 6 IFail=1 DXMaxC= 4.33D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07426895 RMS(Int)=  0.00283032
 Iteration  2 RMS(Cart)=  0.00394228 RMS(Int)=  0.00030687
 Iteration  3 RMS(Cart)=  0.00000634 RMS(Int)=  0.00030686
 New curvilinear step failed, DQL= 6.08D-05 SP=-4.39D-05.
 ITry= 7 IFail=1 DXMaxC= 4.29D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07463134 RMS(Int)=  0.00274279
 Iteration  2 RMS(Cart)=  0.00385445 RMS(Int)=  0.00030591
 Iteration  3 RMS(Cart)=  0.00000526 RMS(Int)=  0.00030590
 New curvilinear step failed, DQL= 6.01D-05 SP=-4.05D-05.
 ITry= 8 IFail=1 DXMaxC= 4.26D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07505879 RMS(Int)=  0.00266211
 Iteration  2 RMS(Cart)=  0.00377787 RMS(Int)=  0.00030495
 Iteration  3 RMS(Cart)=  0.00000414 RMS(Int)=  0.00030495
 New curvilinear step failed, DQL= 6.03D-05 SP=-2.98D-05.
 ITry= 9 IFail=1 DXMaxC= 4.22D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.07554998 RMS(Int)=  0.00258903
 Iteration  2 RMS(Cart)=  0.00371371 RMS(Int)=  0.00030400
 Iteration  3 RMS(Cart)=  0.00000301 RMS(Int)=  0.00030400
 New curvilinear step failed, DQL= 6.13D-05 SP=-2.42D-05.
 ITry=10 IFail=1 DXMaxC= 4.18D-01 DCOld= 1.00D+10 DXMaxT= 3.75D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.01488219 RMS(Int)=  0.02191525 XScale=  4.99756132
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.01487793 RMS(Int)=  0.01644692 XScale=  2.49738635
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.01486629 RMS(Int)=  0.01101779 XScale=  1.66401021
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.01485244 RMS(Int)=  0.00569469 XScale=  1.24731740
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.01487367 RMS(Int)=  0.00131463 XScale=  0.99678319
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00297473 RMS(Int)=  0.00461580 XScale=  1.18779850
 RedQX1 iteration     2 Try  2 RMS(Cart)=  0.00297375 RMS(Int)=  0.00353663 XScale=  1.13370274
 RedQX1 iteration     2 Try  3 RMS(Cart)=  0.00297269 RMS(Int)=  0.00245516 XScale=  1.08434141
 RedQX1 iteration     2 Try  4 RMS(Cart)=  0.00297228 RMS(Int)=  0.00137002 XScale=  1.03917829
 RedQX1 iteration     2 Try  5 RMS(Cart)=  0.00298135 RMS(Int)=  0.00041147 XScale=  0.99796843
 RedQX1 iteration     3 Try  1 RMS(Cart)=  0.00059627 RMS(Int)=  0.00113580 XScale=  1.03071844
 RedQX1 iteration     3 Try  2 RMS(Cart)=  0.00059582 RMS(Int)=  0.00090068 XScale=  1.02244344
 RedQX1 iteration     3 Try  3 RMS(Cart)=  0.00059533 RMS(Int)=  0.00066723 XScale=  1.01437770
 RedQX1 iteration     3 Try  4 RMS(Cart)=  0.00059504 RMS(Int)=  0.00044724 XScale=  1.00658174
 RedQX1 iteration     3 Try  5 RMS(Cart)=  0.00059740 RMS(Int)=  0.00030761 XScale=  0.99927723
 RedQX1 iteration     3 Try  6 RMS(Cart)=  0.00008384 RMS(Int)=  0.00030272 XScale=  0.99985528
 RedQX1 iteration     4 Try  1 RMS(Cart)=  0.00000216 RMS(Int)=  0.00030269 XScale=  0.99988530
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00002479 RMS(Int)=  0.00003181 XScale=  5.03671797
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00002474 RMS(Int)=  0.00002410 XScale=  2.51901000
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00002468 RMS(Int)=  0.00001653 XScale=  1.67979063
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00002459 RMS(Int)=  0.00000940 XScale=  1.26018815
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00002442 RMS(Int)=  0.00000514 XScale=  1.00840317
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00000067 RMS(Int)=  0.00000513 XScale=  1.00845451
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67622  -0.00002   0.00000   0.00000   0.00004  -7.67618
    Y1        6.25075  -0.00003   0.00000   0.00000  -0.00005   6.25070
    Z1        3.45363  -0.00008   0.00000   0.00000   0.00001   3.45364
    X8        7.77057  -0.00004   0.00000   0.00000   0.00003   7.77060
    Y8        4.32166   0.00013   0.00000   0.00000   0.00006   4.32172
    Z8        4.84353   0.00010   0.00000   0.00000   0.00000   4.84352
   X34       -5.43844   0.00008   0.00000   0.00000  -0.00007  -5.43851
   Y34       -6.71215  -0.00021   0.00000   0.00000  -0.00001  -6.71216
   Z34        4.72044   0.00067   0.00000   0.00000   0.00000   4.72043
    R1        2.93243   0.00006   0.00113   0.00031   0.00148   2.93391
    R2        2.07132   0.00002   0.00018   0.00008   0.00026   2.07158
    R3        2.06889   0.00001  -0.00032   0.00024  -0.00008   2.06881
    R4        2.07482   0.00004  -0.00025   0.00044   0.00019   2.07501
    R5        2.84033  -0.00006  -0.00017  -0.00012  -0.00035   2.83998
    R6        2.06984   0.00000  -0.00024   0.00027   0.00003   2.06987
    R7        2.07668   0.00004  -0.00017   0.00030   0.00013   2.07681
    R8        2.61740   0.00011   0.00002   0.00034   0.00052   2.61791
    R9        2.65234  -0.00005   0.00039  -0.00068  -0.00040   2.65194
   R10        2.66425  -0.00015  -0.00019  -0.00083  -0.00096   2.66329
   R11        2.03666   0.00000  -0.00003  -0.00009  -0.00012   2.03655
   R12        2.57495   0.00004   0.00038   0.00015   0.00036   2.57531
   R13        1.91714   0.00003   0.00018  -0.00003   0.00014   1.91728
   R14        2.55077   0.00017   0.00035   0.00013   0.00047   2.55124
   R15        2.03813   0.00000   0.00002  -0.00002   0.00000   2.03814
   R16        3.83394   0.00021   0.00128   0.00184   0.00313   3.83707
   R17        2.91731  -0.00013   0.00020  -0.00089  -0.00066   2.91664
   R18        2.07320   0.00001   0.00029  -0.00007   0.00023   2.07342
   R19        2.07318  -0.00005  -0.00045   0.00016  -0.00028   2.07290
   R20        2.06795   0.00004   0.00025  -0.00004   0.00021   2.06816
   R21        2.84504  -0.00006  -0.00003  -0.00032  -0.00016   2.84488
   R22        2.07803   0.00001  -0.00005   0.00010   0.00004   2.07808
   R23        2.07793   0.00000  -0.00015   0.00019   0.00003   2.07797
   R24        2.61823  -0.00029  -0.00026  -0.00072  -0.00072   2.61751
   R25        2.65357   0.00021   0.00013   0.00084   0.00092   2.65449
   R26        2.66664   0.00010  -0.00010   0.00028   0.00042   2.66707
   R27        2.03578   0.00002   0.00001   0.00002   0.00004   2.03582
   R28        2.57658  -0.00012  -0.00006  -0.00031  -0.00047   2.57611
   R29        1.91803  -0.00002   0.00003  -0.00010  -0.00007   1.91796
   R30        2.54899   0.00003   0.00021  -0.00002   0.00017   2.54916
   R31        2.03764   0.00004   0.00001   0.00009   0.00010   2.03773
   R32        3.83185   0.00000   0.00018  -0.00133  -0.00095   3.83090
   R33        1.84607   0.00004  -0.00007   0.00004  -0.00003   1.84604
   R34        1.84520   0.00002   0.00006  -0.00006   0.00000   1.84520
   R35        3.91091  -0.00015   0.00176  -0.00349  -0.00173   3.90918
   R36        2.07157   0.00076   0.00184   0.00244   0.00427   2.07584
   R37        2.07225   0.00081   0.00244   0.00142   0.00384   2.07609
   R38        2.06771   0.00054   0.00228   0.00016   0.00244   2.07014
   R39        2.91700   0.00011   0.00017   0.00056   0.00076   2.91776
   R40        2.07539   0.00073   0.00217   0.00254   0.00470   2.08009
   R41        2.07802   0.00060   0.00111   0.00099   0.00208   2.08010
   R42        2.92676  -0.00060  -0.00161  -0.00341  -0.00461   2.92215
   R43        2.08180   0.00017   0.00027  -0.00030  -0.00006   2.08174
   R44        2.07342   0.00035   0.00266  -0.00024   0.00239   2.07581
   R45        2.87166  -0.00053  -0.00036  -0.00032  -0.00061   2.87105
   R46        2.44462  -0.00001   0.00050   0.00007   0.00098   2.44560
   R47        2.53448  -0.00015  -0.00102  -0.00076  -0.00179   2.53269
   R48        3.74424  -0.00011   0.00053  -0.00365  -0.00267   3.74157
   R49        1.91849  -0.00002   0.00011  -0.00004   0.00007   1.91856
   R50        1.91553   0.00016   0.00012   0.00013   0.00024   1.91578
    A1        1.94429   0.00000  -0.00087   0.00069  -0.00019   1.94410
    A2        1.91577  -0.00002   0.00028  -0.00032  -0.00005   1.91572
    A3        1.95588  -0.00003  -0.00109  -0.00032  -0.00141   1.95446
    A4        1.88568  -0.00001   0.00011  -0.00010   0.00001   1.88569
    A5        1.88916   0.00004  -0.00033   0.00070   0.00037   1.88952
    A6        1.87025   0.00002   0.00205  -0.00067   0.00138   1.87162
    A7        1.97288   0.00003  -0.00200   0.00045  -0.00171   1.97117
    A8        1.91375  -0.00002  -0.00043   0.00022  -0.00012   1.91363
    A9        1.91226  -0.00004   0.00007  -0.00056  -0.00049   1.91177
   A10        1.88933   0.00000   0.00036  -0.00012   0.00029   1.88962
   A11        1.91630   0.00000   0.00119  -0.00014   0.00110   1.91741
   A12        1.85552   0.00004   0.00099   0.00013   0.00110   1.85663
   A13        2.30926  -0.00012  -0.00004  -0.00106  -0.00088   2.30838
   A14        2.14673   0.00007   0.00007   0.00088   0.00061   2.14734
   A15        1.82690   0.00006  -0.00017   0.00022   0.00010   1.82699
   A16        1.91373   0.00000   0.00033  -0.00012   0.00011   1.91384
   A17        2.23501  -0.00007  -0.00029  -0.00038  -0.00062   2.23439
   A18        2.13434   0.00007  -0.00009   0.00048   0.00043   2.13477
   A19        1.91315  -0.00006  -0.00002  -0.00017  -0.00019   1.91296
   A20        2.18197   0.00002   0.00021  -0.00025  -0.00005   2.18192
   A21        2.18807   0.00004  -0.00017   0.00042   0.00023   2.18830
   A22        1.91090   0.00002  -0.00009  -0.00005  -0.00004   1.91085
   A23        2.16764  -0.00001   0.00003  -0.00010  -0.00011   2.16753
   A24        2.20464   0.00000   0.00005   0.00014   0.00014   2.20478
   A25        1.86008  -0.00002  -0.00005   0.00012   0.00003   1.86011
   A26        2.20217   0.00025  -0.00059   0.00169   0.00156   2.20373
   A27        2.22081  -0.00023   0.00054  -0.00190  -0.00197   2.21884
   A28        1.94552   0.00001   0.00037  -0.00015   0.00021   1.94573
   A29        1.94606   0.00001   0.00053  -0.00036   0.00017   1.94623
   A30        1.91610   0.00001   0.00029  -0.00014   0.00015   1.91625
   A31        1.89951   0.00000  -0.00023   0.00027   0.00004   1.89955
   A32        1.87798  -0.00002  -0.00060  -0.00022  -0.00081   1.87716
   A33        1.87611  -0.00002  -0.00043   0.00063   0.00020   1.87631
   A34        1.97355   0.00009   0.00007   0.00040   0.00090   1.97445
   A35        1.90831  -0.00003  -0.00019   0.00015  -0.00005   1.90826
   A36        1.90920  -0.00002   0.00034  -0.00039  -0.00028   1.90893
   A37        1.90607  -0.00002   0.00013   0.00052   0.00052   1.90658
   A38        1.90617  -0.00004  -0.00009  -0.00080  -0.00103   1.90515
   A39        1.85690   0.00001  -0.00029   0.00010  -0.00013   1.85677
   A40        2.30707   0.00008   0.00024   0.00088   0.00158   2.30865
   A41        2.14987  -0.00010  -0.00019  -0.00088  -0.00149   2.14839
   A42        1.82624   0.00003  -0.00004   0.00000  -0.00009   1.82615
   A43        1.91337  -0.00002   0.00036  -0.00020   0.00012   1.91348
   A44        2.23588   0.00000   0.00001  -0.00004  -0.00001   2.23586
   A45        2.13375   0.00001  -0.00034   0.00026  -0.00006   2.13369
   A46        1.91376   0.00001  -0.00020   0.00015   0.00003   1.91379
   A47        2.18322  -0.00001  -0.00026  -0.00014  -0.00044   2.18278
   A48        2.18621   0.00001   0.00046  -0.00001   0.00041   2.18662
   A49        1.91050  -0.00007   0.00029  -0.00042  -0.00002   1.91048
   A50        2.16802   0.00004  -0.00024   0.00053   0.00024   2.16826
   A51        2.20465   0.00003  -0.00006  -0.00010  -0.00022   2.20444
   A52        1.86090   0.00005  -0.00041   0.00046  -0.00004   1.86087
   A53        2.16890  -0.00006   0.00201   0.00126   0.00374   2.17263
   A54        2.25326   0.00001  -0.00162  -0.00144  -0.00357   2.24968
   A55        1.94723   0.00007   0.00006   0.00078   0.00065   1.94788
   A56        2.08541  -0.00022   0.00028  -0.00217  -0.00207   2.08334
   A57        2.24017   0.00014   0.00061  -0.00095  -0.00052   2.23965
   A58        1.88784   0.00007  -0.00062   0.00181   0.00119   1.88903
   A59        1.88003  -0.00001  -0.00095  -0.00174  -0.00270   1.87733
   A60        1.94734  -0.00020   0.00044  -0.00124  -0.00080   1.94653
   A61        1.87672   0.00008  -0.00324   0.00364   0.00039   1.87711
   A62        1.94082   0.00017   0.00203  -0.00035   0.00168   1.94250
   A63        1.92844  -0.00009   0.00207  -0.00191   0.00016   1.92860
   A64        1.90340   0.00016  -0.00225  -0.00117  -0.00371   1.89969
   A65        1.89056   0.00021   0.00306   0.00197   0.00477   1.89532
   A66        1.94652  -0.00008  -0.00094   0.00018   0.00014   1.94666
   A67        1.87677   0.00009   0.00285   0.00073   0.00372   1.88049
   A68        1.91983  -0.00013  -0.00035  -0.00078  -0.00140   1.91843
   A69        1.92512  -0.00023  -0.00218  -0.00087  -0.00331   1.92181
   A70        1.91025  -0.00004   0.00188   0.00144   0.00359   1.91384
   A71        1.92500  -0.00020  -0.00580  -0.00199  -0.00746   1.91754
   A72        2.03758  -0.00047   0.00662  -0.00187   0.00353   2.04111
   A73        1.84721   0.00017  -0.00067   0.00142   0.00062   1.84783
   A74        1.86185   0.00040  -0.00154   0.00498   0.00378   1.86563
   A75        1.87177   0.00022  -0.00098  -0.00351  -0.00411   1.86765
   A76        2.12180  -0.00027  -0.00394  -0.00199  -0.00404   2.11776
   A77        2.08112  -0.00010   0.00305   0.00125   0.00334   2.08446
   A78        2.08021   0.00037   0.00092   0.00078   0.00074   2.08095
   A79        2.10606   0.00006  -0.00007   0.00084   0.00074   2.10680
   A80        2.11587   0.00003   0.00034   0.00035   0.00064   2.11652
   A81        2.06121  -0.00009  -0.00015  -0.00115  -0.00134   2.05986
   A82        1.93348   0.00007   0.00233  -0.00091   0.00065   1.93413
   A83        1.93837  -0.00018  -0.00086  -0.00124  -0.00187   1.93651
   A84        2.02169  -0.00005  -0.00585  -0.00504  -0.01058   2.01111
   A85        1.88749   0.00009   0.00340  -0.00539  -0.00196   1.88553
   A86        2.05327  -0.00007   0.00142   0.00751   0.00963   2.06290
   A87        1.59576   0.00015  -0.00009   0.00517   0.00445   1.60021
   A88        2.83072   0.00027   0.01176   0.00633   0.02018   2.85090
   A89        3.61102  -0.00004  -0.00083   0.00692   0.00414   3.61516
    D1       -1.02112  -0.00002  -0.00190   0.00313   0.00121  -1.01991
    D2        1.08858  -0.00002  -0.00308   0.00344   0.00036   1.08894
    D3        3.11881  -0.00001  -0.00208   0.00341   0.00134   3.12015
    D4       -3.10893   0.00001  -0.00166   0.00303   0.00135  -3.10758
    D5       -0.99923   0.00001  -0.00284   0.00334   0.00050  -0.99873
    D6        1.03100   0.00002  -0.00185   0.00331   0.00148   1.03248
    D7        1.09838   0.00001  -0.00372   0.00430   0.00055   1.09894
    D8       -3.07510   0.00001  -0.00490   0.00460  -0.00030  -3.07540
    D9       -1.04487   0.00002  -0.00391   0.00457   0.00068  -1.04419
   D10        2.06158  -0.00002  -0.06218   0.03091  -0.03120   2.03039
   D11       -1.04935  -0.00001  -0.05221   0.02862  -0.02349  -1.07285
   D12       -0.06193  -0.00001  -0.06060   0.03043  -0.03014  -0.09207
   D13        3.11032   0.00001  -0.05064   0.02814  -0.02244   3.08788
   D14       -2.08060  -0.00005  -0.06263   0.03041  -0.03222  -2.11282
   D15        1.09165  -0.00004  -0.05266   0.02812  -0.02452   1.06713
   D16       -3.10915  -0.00002   0.00875  -0.00270   0.00610  -3.10305
   D17        0.04763   0.00002   0.01283  -0.00124   0.01160   0.05923
   D18        0.00587  -0.00003   0.00012  -0.00070  -0.00057   0.00530
   D19       -3.12054   0.00001   0.00421   0.00075   0.00493  -3.11560
   D20        3.11452   0.00002  -0.00746   0.00124  -0.00625   3.10827
   D21       -0.02539  -0.00001  -0.01129   0.00148  -0.00981  -0.03520
   D22       -0.00364   0.00003   0.00017  -0.00049  -0.00034  -0.00398
   D23        3.13964   0.00000  -0.00365  -0.00024  -0.00390   3.13574
   D24       -0.00603   0.00002  -0.00037   0.00164   0.00128  -0.00475
   D25        3.11961  -0.00001  -0.01120  -0.00375  -0.01503   3.10458
   D26        3.12141  -0.00002  -0.00417   0.00028  -0.00386   3.11755
   D27       -0.03613  -0.00004  -0.01500  -0.00512  -0.02017  -0.05630
   D28       -0.00002  -0.00002  -0.00041   0.00156   0.00117   0.00115
   D29        3.13828  -0.00003  -0.00177  -0.00057  -0.00235   3.13593
   D30        3.13988   0.00001   0.00342   0.00131   0.00475  -3.13856
   D31       -0.00500   0.00001   0.00206  -0.00082   0.00122  -0.00378
   D32        0.00364   0.00000   0.00047  -0.00194  -0.00148   0.00216
   D33       -3.12178   0.00002   0.01158   0.00349   0.01497  -3.10681
   D34       -3.13458   0.00001   0.00187   0.00025   0.00214  -3.13244
   D35        0.02319   0.00003   0.01298   0.00567   0.01859   0.04178
   D36       -2.59284   0.00002  -0.00536   0.00532  -0.00033  -2.59318
   D37        1.59240  -0.00001  -0.01061   0.01354   0.00294   1.59534
   D38       -0.19627  -0.00007  -0.00708   0.01048   0.00388  -0.19240
   D39        0.52955   0.00000  -0.01847  -0.00115  -0.01992   0.50963
   D40       -1.56839  -0.00003  -0.02372   0.00707  -0.01665  -1.58504
   D41        2.92612  -0.00009  -0.02019   0.00402  -0.01571   2.91041
   D42       -1.06127   0.00000   0.00176  -0.00281  -0.00100  -1.06227
   D43        3.09424  -0.00002   0.00167  -0.00386  -0.00224   3.09199
   D44        1.06719   0.00000   0.00193  -0.00385  -0.00190   1.06528
   D45        1.06551   0.00002   0.00209  -0.00282  -0.00068   1.06483
   D46       -1.06217  -0.00001   0.00201  -0.00387  -0.00192  -1.06409
   D47       -3.08922   0.00001   0.00226  -0.00386  -0.00158  -3.09080
   D48       -3.14047   0.00001   0.00208  -0.00235  -0.00022  -3.14069
   D49        1.01504  -0.00001   0.00199  -0.00340  -0.00146   1.01358
   D50       -1.01201   0.00001   0.00225  -0.00338  -0.00112  -1.01313
   D51       -0.07086   0.00002  -0.00590   0.01144   0.00539  -0.06547
   D52        3.07214   0.00000  -0.00621   0.00796   0.00150   3.07364
   D53        2.05807   0.00003  -0.00600   0.01228   0.00631   2.06438
   D54       -1.08211   0.00001  -0.00631   0.00880   0.00242  -1.07969
   D55       -2.20102   0.00001  -0.00632   0.01224   0.00587  -2.19515
   D56        0.94198  -0.00001  -0.00663   0.00876   0.00198   0.94397
   D57       -3.14075  -0.00004  -0.00097  -0.00298  -0.00426   3.13818
   D58       -0.01975   0.00001   0.00016  -0.00195  -0.00183  -0.02158
   D59       -0.00037  -0.00002  -0.00070   0.00003  -0.00089  -0.00127
   D60        3.12063   0.00003   0.00042   0.00106   0.00154   3.12216
   D61        3.14065   0.00001   0.00067   0.00233   0.00327  -3.13926
   D62       -0.00037  -0.00001   0.00052   0.00146   0.00207   0.00169
   D63        0.00014   0.00000   0.00044  -0.00033   0.00029   0.00043
   D64       -3.14089  -0.00002   0.00028  -0.00120  -0.00091   3.14139
   D65        0.00048   0.00003   0.00073   0.00029   0.00118   0.00166
   D66       -3.12543  -0.00006   0.00253  -0.01709  -0.01421  -3.13964
   D67       -3.12196  -0.00001  -0.00033  -0.00067  -0.00108  -3.12304
   D68        0.03532  -0.00011   0.00147  -0.01805  -0.01648   0.01885
   D69        0.00016   0.00002   0.00000   0.00053   0.00044   0.00060
   D70       -3.13767  -0.00002  -0.00044  -0.00022  -0.00083  -3.13850
   D71        3.14118   0.00004   0.00016   0.00140   0.00165  -3.14036
   D72        0.00336   0.00000  -0.00028   0.00065   0.00037   0.00373
   D73       -0.00038  -0.00003  -0.00044  -0.00049  -0.00098  -0.00136
   D74        3.12451   0.00007  -0.00233   0.01805   0.01542   3.13992
   D75        3.13734   0.00001   0.00001   0.00028   0.00033   3.13767
   D76       -0.02096   0.00011  -0.00188   0.01882   0.01673  -0.00423
   D77        0.49995   0.00004   0.00515   0.00647   0.01147   0.51141
   D78        2.62797  -0.00009   0.00773   0.00086   0.00829   2.63626
   D79       -1.88173   0.00012   0.01030   0.00721   0.01679  -1.86494
   D80       -2.62228  -0.00008   0.00736  -0.01501  -0.00754  -2.62982
   D81       -0.49425  -0.00021   0.00994  -0.02062  -0.01072  -0.50497
   D82        1.27923   0.00000   0.01251  -0.01428  -0.00222   1.27702
   D83       -2.04396   0.00005  -0.00523   0.00667   0.00113  -2.04283
   D84        2.11422   0.00002  -0.00977   0.01211   0.00276   2.11698
   D85        0.02376   0.00002  -0.01196   0.00319  -0.00891   0.01485
   D86        0.92944  -0.00006  -0.00139  -0.01205  -0.01373   0.91571
   D87       -1.19557  -0.00009  -0.00592  -0.00661  -0.01210  -1.20767
   D88        2.99716  -0.00009  -0.00811  -0.01554  -0.02377   2.97339
   D89        3.12204   0.00004  -0.00331   0.00182  -0.00156   3.12048
   D90        1.08438  -0.00027  -0.00717   0.00050  -0.00660   1.07778
   D91       -1.03738  -0.00007  -0.00590   0.00017  -0.00573  -1.04311
   D92       -1.05172   0.00011  -0.00239   0.00303   0.00057  -1.05116
   D93       -3.08938  -0.00020  -0.00625   0.00171  -0.00447  -3.09385
   D94        1.07204   0.00000  -0.00498   0.00138  -0.00360   1.06844
   D95        1.03095   0.00025  -0.00379   0.00611   0.00225   1.03321
   D96       -1.00670  -0.00005  -0.00765   0.00479  -0.00278  -1.00949
   D97       -3.12847   0.00015  -0.00637   0.00445  -0.00192  -3.13038
   D98        1.12285  -0.00007  -0.02678   0.00569  -0.02100   1.10186
   D99       -0.90261  -0.00014  -0.02374   0.00427  -0.01955  -0.92215
   D100      -3.04417   0.00008  -0.02263   0.01212  -0.01045  -3.05463
   D101      -3.04611  -0.00001  -0.03049   0.00380  -0.02654  -3.07265
   D102       1.21161  -0.00008  -0.02745   0.00238  -0.02509   1.18652
   D103      -0.92995   0.00015  -0.02633   0.01023  -0.01600  -0.94595
   D104      -0.97874  -0.00013  -0.02854   0.00368  -0.02486  -1.00360
   D105      -3.00420  -0.00020  -0.02550   0.00226  -0.02341  -3.02762
   D106       1.13742   0.00003  -0.02438   0.01011  -0.01432   1.12310
   D107       2.80763   0.00000   0.14065   0.02516   0.16586   2.97349
   D108      -0.34570  -0.00003   0.14280   0.02923   0.17202  -0.17368
   D109      -1.33410  -0.00006   0.14635   0.02971   0.17604  -1.15806
   D110       1.79575  -0.00009   0.14851   0.03379   0.18220   1.97796
   D111       0.63872   0.00043   0.14440   0.03204   0.17661   0.81532
   D112      -2.51461   0.00039   0.14656   0.03612   0.18277  -2.33184
   D113      -0.72385  -0.00002   0.01027  -0.00006   0.01040  -0.71345
   D114       1.46468   0.00004   0.01212   0.00076   0.01368   1.47837
   D115      -2.77958   0.00019   0.01613   0.00239   0.01871  -2.76087
   D116       2.51340  -0.00014   0.00406  -0.01229  -0.00845   2.50495
   D117      -1.58125  -0.00009   0.00591  -0.01147  -0.00517  -1.58642
   D118       0.45768   0.00006   0.00992  -0.00984  -0.00015   0.45753
   D119      -3.10886  -0.00007  -0.00202  -0.00793  -0.00995  -3.11881
   D120       0.04304  -0.00015  -0.01135  -0.01255  -0.02390   0.01913
   D121       0.02128  -0.00011   0.00001  -0.00397  -0.00395   0.01733
   D122      -3.11001  -0.00019  -0.00932  -0.00859  -0.01790  -3.12791
         Item               Value     Threshold  Converged?
 Maximum Force            0.000814     0.000450     NO 
 RMS     Force            0.000152     0.000300     YES
 Maximum Displacement     0.453009     0.001800     NO 
 RMS     Displacement     0.073817     0.001200     NO 
 Predicted change in Energy=-1.011757D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062061    3.307729    1.827586
      2          6           0       -4.074096    2.866548    0.339080
      3          6           0       -2.716601    2.461833   -0.162901
      4          6           0       -2.215676    1.255749   -0.625074
      5          7           0       -1.622783    3.340076   -0.203296
      6          6           0       -0.523163    2.679995   -0.664103
      7          7           0       -0.847466    1.397169   -0.932128
      8          6           0        4.112023    2.286955    2.563082
      9          6           0        4.891689    1.538565    1.461183
     10          6           0        3.999882    0.957554    0.396536
     11          6           0        2.622487    0.911709    0.257781
     12          7           0        4.493400    0.303807   -0.744616
     13          6           0        3.452800   -0.108969   -1.522520
     14          7           0        2.288523    0.246613   -0.941397
     15          1           0       -3.687345    2.509033    2.478276
     16          1           0       -5.078750    3.557139    2.147981
     17          1           0       -3.442599    4.200279    1.986743
     18          1           0       -4.754263    2.017422    0.212202
     19          1           0       -4.474618    3.679903   -0.282074
     20          1           0       -2.745206    0.328028   -0.767744
     21          1           0       -1.650458    4.317256    0.068229
     22          1           0        0.446414    3.134300   -0.793587
     23          1           0        3.546916    3.132676    2.151651
     24          1           0        3.418122    1.619561    3.088766
     25          1           0        4.810390    2.686336    3.305064
     26          1           0        5.483675    0.732127    1.917785
     27          1           0        5.611860    2.225342    0.993378
     28          1           0        1.873311    1.290346    0.933030
     29          1           0        5.475851    0.161939   -0.956189
     30          1           0        3.565310   -0.639224   -2.454695
     31          8           0        0.427172   -0.138764   -3.656578
     32          1           0        0.108790   -0.941006   -4.114111
     33          1           0        0.596689    0.589736   -4.284257
     34          6           0       -2.877934   -3.551923    2.497945
     35          1           0       -2.102432   -3.300951    3.234345
     36          1           0       -3.566664   -2.699550    2.419984
     37          1           0       -3.446461   -4.400948    2.892905
     38          6           0       -2.263649   -3.903865    1.125806
     39          1           0       -3.074888   -4.168192    0.430362
     40          1           0       -1.622162   -4.790327    1.245412
     41          6           0       -1.441589   -2.726041    0.553002
     42          1           0       -0.589341   -2.511395    1.217185
     43          1           0       -2.052966   -1.813471    0.544283
     44          6           0       -0.877832   -2.896684   -0.847467
     45          8           0       -0.338035   -1.905748   -1.481108
     46          7           0       -0.933953   -4.098475   -1.438062
     47          1           0       -0.545520   -4.239087   -2.365475
     48          1           0       -1.360364   -4.893031   -0.974798
     49         30           0        0.393784   -0.069193   -1.589368
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552558   0.000000
     3  C    2.547124   1.502854   0.000000
     4  C    3.692600   2.641588   1.385340   0.000000
     5  N    3.174209   2.554865   1.403346   2.207677   0.000000
     6  C    4.373370   3.694632   2.260524   2.212374   1.362797
     7  N    4.647567   3.766455   2.284488   1.409355   2.215220
     8  C    8.270344   8.502627   7.354705   7.160133   6.453675
     9  C    9.134212   9.132795   7.834293   7.412630   6.960910
    10  C    8.518577   8.296787   6.905575   6.306011   6.136006
    11  C    7.272440   6.976549   5.575457   4.930073   4.912421
    12  N    9.425268   9.007997   7.548482   6.777329   6.849791
    13  C    8.908994   8.305023   6.820490   5.899109   6.276767
    14  N    7.574141   6.999042   5.528518   4.626686   5.041093
    15  H    1.096232   2.203078   2.814318   3.656133   3.484807
    16  H    1.094767   2.181369   3.481324   4.602545   4.185609
    17  H    1.098048   2.211882   2.858363   4.122765   2.974551
    18  H    2.180253   1.095327   2.119026   2.779496   3.424649
    19  H    2.181601   1.098998   2.142084   3.331215   2.873092
    20  H    4.165148   3.071659   2.218057   1.077693   3.263567
    21  H    3.151240   2.837593   2.152366   3.189509   1.014580
    22  H    5.217947   4.667936   3.294638   3.262525   2.161565
    23  H    7.617887   7.838116   6.711098   6.666373   5.684591
    24  H    7.771333   8.077690   6.994111   6.757562   6.261674
    25  H    9.016067   9.368224   8.290524   8.176685   7.356744
    26  H    9.887514   9.919629   8.635141   8.125289   7.861433
    27  H    9.769965   9.729182   8.411668   8.051696   7.417190
    28  H    6.332353   6.181329   4.862174   4.375923   4.208955
    29  H   10.421956  10.009701   8.546057   7.775966   7.813962
    30  H    9.596518   8.857547   7.370975   6.352813   6.915196
    31  O    7.880836   6.727451   5.371423   4.256681   5.313172
    32  H    8.411392   7.198952   5.930785   4.733103   6.051486
    33  H    8.151445   6.955239   5.609653   4.662895   5.398580
    34  C    6.993309   6.876647   6.578099   5.771095   7.508113
    35  H    7.035181   7.092818   6.717750   5.972559   7.493376
    36  H    6.056712   5.963984   5.833848   5.171261   6.865665
    37  H    7.806253   7.728678   7.547743   6.774159   8.534385
    38  C    7.465512   7.052315   6.510610   5.448807   7.392692
    39  H    7.669169   7.105936   6.666151   5.592078   7.673606
    40  H    8.477650   8.090807   7.468264   6.356573   8.258463
    41  C    6.700583   6.184893   5.390010   4.223947   6.115766
    42  H    6.804012   6.468142   5.582371   4.497806   6.109458
    43  H    5.648896   5.101927   4.383919   3.288463   5.225226
    44  C    7.469268   6.696181   5.706436   4.368294   6.314039
    45  O    7.210837   6.328194   5.144999   3.775367   5.549959
    46  N    8.677636   7.844124   6.916756   5.565203   7.571735
    47  H    9.322138   8.381856   7.380193   6.000970   7.954824
    48  H    9.077720   8.324764   7.522804   6.217827   8.273339
    49  Zn   6.552383   5.683259   4.256218   3.081333   4.196528
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350056   0.000000
     8  C    5.661639   6.132271   0.000000
     9  C    5.927927   6.219793   1.543421   0.000000
    10  C    4.954765   5.045334   2.544368   1.505446   0.000000
    11  C    3.724489   3.700288   3.069924   2.643936   1.385125
    12  N    5.551455   5.454855   3.875460   2.559064   1.404696
    13  C    4.931883   4.594486   4.781963   3.699629   2.262641
    14  N    3.728782   3.340403   4.446293   3.770676   2.285662
    15  H    4.462715   4.575151   7.802991   8.693452   8.113827
    16  H    5.424995   5.661828   9.287410  10.195880   9.604528
    17  H    4.226271   4.807489   7.814429   8.764776   8.272518
    18  H    4.371398   4.117920   9.176618   9.738256   8.819997
    19  H    4.093869   4.334707   9.152357   9.764834   8.926862
    20  H    3.237277   2.184377   7.871048   8.047091   6.873723
    21  H    2.118426   3.189423   6.599440   7.243005   6.581924
    22  H    1.078535   2.170470   5.042015   5.233624   4.333792
    23  H    4.969802   5.642010   1.097209   2.196895   2.831389
    24  H    5.544571   5.866199   1.096931   2.197041   2.832808
    25  H    6.648392   7.185199   1.094422   2.173450   3.479246
    26  H    6.822202   6.974785   2.171481   1.099671   2.136974
    27  H    6.371221   6.790901   2.171929   1.099614   2.135879
    28  H    3.197662   3.300432   2.943150   3.074275   2.218307
    29  H    6.512609   6.442880   4.331395   2.842539   2.154379
    30  H    5.562287   5.092907   5.834339   4.672916   3.296675
    31  O    4.219413   3.377339   7.625380   6.995485   5.513066
    32  H    5.041187   4.062820   8.427961   7.752954   6.252285
    33  H    4.327674   3.738222   7.881890   7.235840   5.798865
    34  C    7.374299   6.354660   9.108031   9.346389   8.488560
    35  H    7.311888   6.403653   8.384196   8.688081   7.964061
    36  H    6.907532   5.950949   9.156852   9.509188   8.644152
    37  H    8.446167   7.416456  10.097897  10.336943   9.507546
    38  C    7.041326   5.860172   9.002289   8.996187   7.962226
    39  H    7.389643   6.147441   9.892882   9.853731   8.736521
    40  H    7.788437   6.605069   9.203535   9.084695   8.084931
    41  C    5.616945   4.422607   7.746816   7.689087   6.572896
    42  H    5.522151   4.468002   6.851162   6.819340   5.811027
    43  H    4.898136   3.733796   7.674382   7.765635   6.658632
    44  C    5.590954   4.294795   7.962450   7.634702   6.339936
    45  O    4.661631   3.386762   7.330569   6.918842   5.526442
    46  N    6.834867   5.519561   9.068889   8.609294   7.298760
    47  H    7.125227   5.823490   9.411302   8.808395   7.436024
    48  H    7.625494   6.311220   9.696176   9.294493   8.052462
    49  Zn   3.042193   2.030488   6.051411   5.667618   4.242873
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207862   0.000000
    13  C    2.213746   1.363220   0.000000
    14  N    1.411351   2.214380   1.348957   0.000000
    15  H    6.877211   9.065023   8.593135   7.247324   0.000000
    16  H    8.359438  10.515576   9.985002   8.647574   1.773028
    17  H    7.112614   9.253264   8.856132   7.553227   1.778150
    18  H    7.459298   9.453636   8.653708   7.353052   2.552466
    19  H    7.636966   9.593608   8.873456   7.613295   3.100043
    20  H    5.495864   7.238683   6.259068   5.037381   4.022568
    21  H    5.467334   7.383460   6.940115   5.753699   3.636881
    22  H    3.283379   4.938844   4.482019   3.428403   5.308861
    23  H    3.061700   4.157727   4.900679   4.413599   7.268436
    24  H    3.024660   4.193119   4.924731   4.404905   7.186900
    25  H    4.149959   4.709229   5.741285   5.508584   8.539703
    26  H    3.312742   2.872713   4.082597   4.315048   9.358374
    27  H    3.347100   2.822033   4.054663   4.324730   9.421285
    28  H    1.077309   3.263836   3.237684   2.185236   5.898633
    29  H    3.190229   1.014938   2.118221   3.188487  10.063228
    30  H    3.263714   2.162182   1.078322   2.169093   9.319159
    31  O    4.609241   5.020916   3.702636   3.314416   7.847070
    32  H    5.372585   5.668145   4.311732   4.028374   8.353022
    33  H    4.983737   5.272112   4.033949   3.762280   8.232163
    34  C    7.429467   8.928461   8.252046   7.276690   6.114795
    35  H    6.995092   8.504788   7.979794   7.021575   6.069556
    36  H    7.484779   9.165123   8.457382   7.366272   5.210307
    37  H    8.485302   9.920064   9.247533   8.318157   6.926600
    38  C    6.915023   8.176838   7.354770   6.497850   6.706813
    39  H    7.635134   8.868954   7.931063   7.080848   7.011019
    40  H    7.176746   8.204298   7.438535   6.741391   7.685415
    41  C    5.462335   6.788806   5.925530   4.998363   6.012994
    42  H    4.791027   6.132559   5.442108   4.533011   6.032634
    43  H    5.419277   6.999931   6.122946   5.029883   5.009547
    44  C    5.289392   6.253308   5.194365   4.462616   6.940872
    45  O    4.441451   5.363517   4.195301   3.438423   6.810645
    46  N    6.373860   7.022614   5.930168   5.432386   8.159536
    47  H    6.591543   6.975370   5.809906   5.493751   8.880884
    48  H    7.146843   7.831135   6.808362   6.303288   8.492886
    49  Zn   3.056345   4.202331   3.060005   2.027224   6.312574
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765394   0.000000
    18  H    2.494647   3.103921   0.000000
    19  H    2.507033   2.546250   1.756803   0.000000
    20  H    4.937006   4.802904   2.801902   3.802869   0.000000
    21  H    4.081217   2.627956   3.865692   2.916302   4.220340
    22  H    6.273679   4.898058   5.413508   4.977538   4.249972
    23  H    8.636104   7.072503   8.597374   8.400446   7.481960
    24  H    8.765621   7.412426   8.672992   8.826264   7.384263
    25  H    9.994610   8.493635  10.074514  10.003306   8.901484
    26  H   10.936110   9.576597  10.458316  10.615855   8.665440
    27  H   10.834940   9.320428  10.397594  10.270325   8.748823
    28  H    7.412530   6.151172   6.706188   6.890767   5.014916
    29  H   11.513594  10.222905  10.462465  10.575554   8.224894
    30  H   10.654288   9.605101   9.131560   9.381663   6.603332
    31  O    8.812932   8.102438   6.816440   7.070859   4.315929
    32  H    9.292883   8.733019   7.149725   7.552810   4.577545
    33  H    9.076881   8.287178   7.133661   7.161338   4.858253
    34  C    7.450156   7.789532   6.305777   7.910576   5.073101
    35  H    7.554605   7.721465   6.667132   8.168526   5.440530
    36  H    6.442558   6.914531   5.341771   6.987341   4.472430
    37  H    8.157845   8.648830   7.077569   8.742870   6.021240
    38  C    8.039665   8.234579   6.488410   8.023967   4.661153
    39  H    8.163726   8.519909   6.413245   8.003713   4.664777
    40  H    9.079803   9.202965   7.564590   9.067223   5.613518
    41  C    7.433118   7.350753   5.795721   7.136718   3.573671
    42  H    7.605805   7.333476   6.234320   7.461591   4.080444
    43  H    6.369511   6.338531   4.699258   6.060069   2.605116
    44  C    8.262702   8.060873   6.348075   7.517184   3.727226
    45  O    8.092453   7.677752   6.145049   7.053262   3.360523
    46  N    9.415278   9.321584   7.397454   8.624140   4.829482
    47  H   10.084770   9.927627   7.968804   9.082333   5.315064
    48  H    9.745949   9.787478   7.789857   9.147331   5.405564
    49  Zn   7.554249   6.762751   5.839691   6.282204   3.268961
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557144   0.000000
    23  H    5.723336   4.276394   0.000000
    24  H    6.487812   5.118413   1.784458   0.000000
    25  H    7.408074   6.003658   1.768035   1.767259   0.000000
    26  H    8.195722   6.204512   3.093278   2.534807   2.489335
    27  H    7.614017   5.540874   2.535516   3.093559   2.489732
    28  H    4.725147   2.901277   2.771313   2.672456   4.025142
    29  H    8.312663   5.844365   4.712190   4.766610   4.997369
    30  H    7.624702   5.169746   5.953654   5.987799   6.766417
    31  O    6.168213   4.348567   7.360071   7.585325   8.698175
    32  H    6.945232   5.267636   8.226505   8.330044   9.502990
    33  H    6.155340   4.322287   7.522719   7.961313   8.930219
    34  C    8.326716   8.160333   9.278065   8.169065   9.933662
    35  H    8.262303   8.008327   8.630117   7.396563   9.145475
    36  H    7.644486   7.775965   9.202711   8.239491   9.998308
    37  H    9.338711   9.247954  10.305934   9.132765  10.889218
    38  C    8.311516   7.782304   9.183024   8.163575   9.910698
    39  H    8.611793   8.199025  10.005689   9.095294  10.836331
    40  H    9.183389   8.440156   9.503401   8.359969  10.075732
    41  C    7.063049   6.302495   7.859099   6.995080   8.715211
    42  H    7.005465   6.081929   7.059560   6.052055   7.780279
    43  H    6.162342   5.702389   7.642427   6.942111   8.658859
    44  C    7.312755   6.174893   8.057685   7.371948   8.987185
    45  O    6.545890   5.146856   7.326357   6.886237   8.396485
    46  N    8.579442   7.391467   9.233297   8.492859  10.076129
    47  H    8.964085   7.604051   9.565320   8.932131  10.430833
    48  H    9.273697   8.230147   9.913025   9.042143  10.669688
    49  Zn   5.115417   3.301273   5.847173   5.820949   7.145265
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760867   0.000000
    28  H    3.783660   3.854168   0.000000
    29  H    2.930000   2.841996   4.221463   0.000000
    30  H    4.967827   4.927810   4.250034   2.556863   0.000000
    31  O    7.576291   7.354731   5.019778   5.733383   3.397483
    32  H    8.250608   8.148373   5.793626   6.324105   3.846072
    33  H    7.897356   7.461942   5.416706   5.921594   3.697344
    34  C    9.413085  10.378685   6.962101   9.772898   8.632951
    35  H    8.691839   9.750495   6.494812   9.326444   8.460098
    36  H    9.692122  10.513566   6.908229  10.067459   8.881018
    37  H   10.346335  11.382843   8.033176  10.735135   9.587091
    38  C    9.063149   9.980398   6.643148   8.986952   7.579882
    39  H    9.973693  10.800641   7.384645   9.684405   8.054154
    40  H    9.024550  10.080387   7.020719   8.930497   7.604755
    41  C    7.860079   8.629094   5.221527   7.646507   6.202426
    42  H    6.920462   7.806514   4.538571   6.975444   5.852252
    43  H    8.072641   8.675440   5.020006   7.926964   6.475936
    44  C    7.828388   8.469945   5.316971   7.052396   5.236489
    45  O    7.239002   7.654425   4.575274   6.192910   4.217588
    46  N    8.705307   9.420734   6.522438   7.711609   5.765702
    47  H    8.911255   9.538556   6.877900   7.590259   5.464969
    48  H    9.319351  10.156617   7.233990   8.502171   6.674371
    49  Zn   6.232915   6.258097   3.224878   5.126572   3.336511
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976881   0.000000
    33  H    0.976437   1.615601   0.000000
    34  C    7.775058   7.710817   8.673212   0.000000
    35  H    7.992693   8.028615   8.885498   1.098488   0.000000
    36  H    7.709277   7.700379   8.549840   1.098620   1.780124
    37  H    8.721638   8.585412   9.631493   1.095473   1.770025
    38  C    6.654899   6.470218   7.592283   1.544013   2.198962
    39  H    6.723377   6.418939   7.638455   2.166444   3.091941
    40  H    7.061608   6.821873   8.027802   2.163204   2.530762
    41  C    5.282692   5.231823   6.208706   2.554989   2.820786
    42  H    5.515092   5.601449   6.425694   2.821471   2.642305
    43  H    5.157806   5.209129   6.009233   2.742185   3.074325
    44  C    4.147320   3.933074   5.112814   3.952407   4.280685
    45  O    2.905244   2.839557   3.867660   4.999384   5.224480
    46  N    4.738542   4.268274   5.694121   4.423792   4.881882
    47  H    4.407462   3.789879   5.320140   5.437390   5.887449
    48  H    5.743717   5.256634   6.696515   4.020141   4.560951
    49  Zn   2.068650   2.686189   2.781688   6.288057   6.320091
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769988   0.000000
    38  C    2.196160   2.183753   0.000000
    39  H    2.521378   2.501272   1.100736   0.000000
    40  H    3.087403   2.488759   1.100739   1.778137   0.000000
    41  C    2.828827   3.507132   1.546336   2.182317   2.184792
    42  H    3.216610   3.813343   2.179594   3.089015   2.502209
    43  H    2.568009   3.762033   2.179977   2.569438   3.088502
    44  C    4.236144   4.780277   2.613179   2.841942   2.918912
    45  O    5.125689   5.917798   3.807421   4.032709   4.171773
    46  N    4.875723   5.016121   2.894716   2.842442   2.855402
    47  H    5.864990   6.007681   3.905558   3.770867   3.808087
    48  H    4.604744   4.421886   2.491367   2.332265   2.237950
    49  Zn   6.219230   7.321363   5.398038   5.736967   5.864223
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101607   0.000000
    43  H    1.098472   1.755589   0.000000
    44  C    1.519294   2.120015   2.119259   0.000000
    45  O    2.455263   2.776824   2.655507   1.294155   0.000000
    46  N    2.470953   3.112542   3.225388   1.340244   2.272669
    47  H    3.407310   3.977725   4.077095   2.053491   2.503922
    48  H    2.652663   3.327381   3.502998   2.057778   3.197713
    49  Zn   3.875201   3.848067   3.685317   3.187810   1.979952
                   46         47         48         49
    46  N    0.000000
    47  H    1.015257   0.000000
    48  H    1.013785   1.739424   0.000000
    49  Zn   4.245102   4.344266   5.169540   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.250747   -4.483529    1.127409
      2          6           0        3.302043   -3.778462   -0.254867
      3          6           0        2.076420   -2.956452   -0.538974
      4          6           0        1.890173   -1.597160   -0.730818
      5          7           0        0.788203   -3.507002   -0.621270
      6          6           0       -0.119250   -2.515542   -0.846550
      7          7           0        0.519445   -1.328278   -0.918138
      8          6           0       -4.309760   -1.608266    2.850832
      9          6           0       -4.919061   -0.488541    1.980709
     10          6           0       -3.961633    0.045927    0.949185
     11          6           0       -2.630592   -0.229113    0.682246
     12          7           0       -4.322600    1.011766   -0.004769
     13          6           0       -3.251659    1.293565   -0.799780
     14          7           0       -2.194905    0.551209   -0.410084
     15          1           0        3.135743   -3.758820    1.941838
     16          1           0        4.180034   -5.037434    1.295131
     17          1           0        2.425792   -5.205481    1.190201
     18          1           0        4.175598   -3.119198   -0.299740
     19          1           0        3.439538   -4.529295   -1.045526
     20          1           0        2.638737   -0.822506   -0.762252
     21          1           0        0.569661   -4.493412   -0.528487
     22          1           0       -1.179990   -2.677917   -0.954730
     23          1           0       -4.011500   -2.471898    2.243340
     24          1           0       -3.437291   -1.251795    3.412067
     25          1           0       -5.049527   -1.956220    3.578452
     26          1           0       -5.251275    0.335791    2.628310
     27          1           0       -5.818956   -0.868068    1.475438
     28          1           0       -1.974702   -0.907524    1.202015
     29          1           0       -5.241804    1.433923   -0.088106
     30          1           0       -3.267719    2.006051   -1.609030
     31          8           0       -0.441740    0.978228   -3.190267
     32          1           0        0.053881    1.748149   -3.530676
     33          1           0       -0.830873    0.452124   -3.914988
     34          6           0        3.965797    2.187721    3.099587
     35          1           0        3.190858    2.000933    3.855401
     36          1           0        4.398640    1.221862    2.805091
     37          1           0        4.758964    2.773320    3.577103
     38          6           0        3.396472    2.942629    1.878948
     39          1           0        4.211490    3.125145    1.161973
     40          1           0        3.020322    3.920857    2.215412
     41          6           0        2.262726    2.143460    1.195497
     42          1           0        1.419786    2.024427    1.894655
     43          1           0        2.608723    1.126446    0.966134
     44          6           0        1.692466    2.719291   -0.089602
     45          8           0        0.876898    2.038376   -0.828547
     46          7           0        2.034702    3.959774   -0.464207
     47          1           0        1.649851    4.371067   -1.308882
     48          1           0        2.680143    4.516077    0.085058
     49         30           0       -0.320621    0.501504   -1.180945
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1989959      0.1565469      0.1207291
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.8620498112 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12328 LenP2D=   47321.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999988    0.003402    0.000290    0.003476 Ang=   0.56 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09214570     A.U. after   10 cycles
            NFock= 10  Conv=0.80D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12328 LenP2D=   47321.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002445    0.000003366    0.000071409
      3        6          -0.000012565   -0.000072894   -0.000005511
      4        6          -0.000037659    0.000195409   -0.000166514
      5        7           0.000033919    0.000015109    0.000087923
      6        6          -0.000064234    0.000040731   -0.000235271
      7        7           0.000052120    0.000006073    0.000241797
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000024059   -0.000005479    0.000010154
     10        6           0.000020307   -0.000018196   -0.000130565
     11        6          -0.000065825   -0.000007572    0.000070569
     12        7          -0.000016147    0.000012278    0.000033611
     13        6           0.000043858   -0.000175021    0.000138448
     14        7           0.000064796   -0.000053753   -0.000042052
     15        1          -0.000028302    0.000031672   -0.000050334
     16        1          -0.000039039    0.000032896    0.000009742
     17        1          -0.000067938   -0.000065061    0.000051043
     18        1          -0.000006958    0.000047810   -0.000000210
     19        1           0.000023534   -0.000040487    0.000021702
     20        1           0.000025634    0.000008394    0.000075556
     21        1           0.000035557   -0.000042828    0.000058276
     22        1          -0.000004089   -0.000019323    0.000000858
     23        1           0.000016808   -0.000055286   -0.000000740
     24        1          -0.000017835   -0.000022711    0.000049111
     25        1          -0.000011960   -0.000052418   -0.000009747
     26        1          -0.000009608   -0.000017955   -0.000030994
     27        1           0.000018536    0.000006933    0.000013460
     28        1          -0.000004025    0.000052775   -0.000023402
     29        1           0.000006721    0.000018989   -0.000033578
     30        1           0.000010475    0.000056549   -0.000035086
     31        8           0.000027949    0.000150777    0.000077614
     32        1          -0.000018180   -0.000014104   -0.000044702
     33        1          -0.000061444   -0.000009803   -0.000069277
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000364677   -0.000151615   -0.000529062
     36        1           0.000421961   -0.000424724    0.000036164
     37        1           0.000213168    0.000183703   -0.000153842
     38        6          -0.000431084   -0.000540236   -0.000084963
     39        1           0.000241071    0.000186451    0.000414805
     40        1          -0.000118630    0.000203266   -0.000154288
     41        6           0.000515823    0.000081541    0.000130078
     42        1          -0.000248206   -0.000016949   -0.000279573
     43        1          -0.000183167    0.000151598   -0.000128238
     44        6           0.000574018    0.000236105    0.000059521
     45        8          -0.000125787   -0.000140287    0.000338543
     46        7          -0.000082098   -0.000284197    0.000019616
     47        1          -0.000044174    0.000058161    0.000003308
     48        1          -0.000002770   -0.000035703    0.000020142
     49       30          -0.000123365    0.000006901   -0.000047077
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000574018 RMS     0.000149362

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000646762 RMS     0.000103268
 Search for a local minimum.
 Step number 101 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101
 DE= -8.59D-05 DEPred=-1.01D-04 R= 8.49D-01
 TightC=F SS=  1.41D+00  RLast= 4.50D-01 DXNew= 6.3067D-01 1.3506D+00
 Trust test= 8.49D-01 RLast= 4.50D-01 DXMaxT set to 6.31D-01
 ITU=  1  1  1 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0 -1
 ITU=  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0 -1
 ITU= -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0  1
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00062   0.00063   0.00162   0.00178   0.00231
     Eigenvalues ---    0.00242   0.00252   0.00327   0.00366   0.00596
     Eigenvalues ---    0.00754   0.00878   0.01255   0.01388   0.01545
     Eigenvalues ---    0.01837   0.01906   0.01931   0.02021   0.02047
     Eigenvalues ---    0.02254   0.02292   0.02404   0.02468   0.03046
     Eigenvalues ---    0.03187   0.03484   0.03653   0.03708   0.03974
     Eigenvalues ---    0.04081   0.04128   0.04320   0.04453   0.04608
     Eigenvalues ---    0.04733   0.04907   0.05276   0.05329   0.05351
     Eigenvalues ---    0.05374   0.05454   0.05485   0.05548   0.05584
     Eigenvalues ---    0.05839   0.06483   0.08505   0.09522   0.09552
     Eigenvalues ---    0.10085   0.10514   0.11157   0.11654   0.12638
     Eigenvalues ---    0.12865   0.13030   0.13284   0.13948   0.14249
     Eigenvalues ---    0.14946   0.15266   0.15416   0.15782   0.15856
     Eigenvalues ---    0.15932   0.15982   0.15993   0.15999   0.16012
     Eigenvalues ---    0.16016   0.16031   0.16063   0.16073   0.16084
     Eigenvalues ---    0.16106   0.16171   0.16357   0.16412   0.16484
     Eigenvalues ---    0.16731   0.20182   0.21422   0.21908   0.22390
     Eigenvalues ---    0.23179   0.23274   0.23751   0.24005   0.24914
     Eigenvalues ---    0.25025   0.25532   0.25983   0.26905   0.27746
     Eigenvalues ---    0.28052   0.29017   0.31731   0.32375   0.32543
     Eigenvalues ---    0.32780   0.33458   0.33691   0.33760   0.33922
     Eigenvalues ---    0.33931   0.33992   0.34033   0.34082   0.34135
     Eigenvalues ---    0.34171   0.34181   0.34274   0.34464   0.35033
     Eigenvalues ---    0.36229   0.36319   0.36437   0.36729   0.39059
     Eigenvalues ---    0.39514   0.40249   0.42693   0.43138   0.44879
     Eigenvalues ---    0.45131   0.45141   0.45302   0.45582   0.46925
     Eigenvalues ---    0.50742   0.51024   0.51506   0.51914   0.53378
     Eigenvalues ---    0.53863   0.56429   0.701241000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   101  100   99   98   97
 RFO step:  Lambda=-7.68337004D-06.
 DidBck=T Rises=F RFO-DIIS coefs:    0.59505    1.07745   -0.20744   -0.11192   -0.35315
 Iteration  1 RMS(Cart)=  0.02038479 RMS(Int)=  0.00023466
 Iteration  2 RMS(Cart)=  0.00031438 RMS(Int)=  0.00009433
 New curvilinear step failed, DQL= 3.86D-07 SP=-2.81D-01.
 ITry= 1 IFail=1 DXMaxC= 9.39D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01976195 RMS(Int)=  0.00022925
 Iteration  2 RMS(Cart)=  0.00030287 RMS(Int)=  0.00009453
 New curvilinear step failed, DQL= 3.67D-07 SP=-2.94D-01.
 ITry= 2 IFail=1 DXMaxC= 9.16D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01916727 RMS(Int)=  0.00022412
 Iteration  2 RMS(Cart)=  0.00029186 RMS(Int)=  0.00009474
 New curvilinear step failed, DQL= 3.52D-07 SP=-3.10D-01.
 ITry= 3 IFail=1 DXMaxC= 8.96D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01860347 RMS(Int)=  0.00021926
 Iteration  2 RMS(Cart)=  0.00028131 RMS(Int)=  0.00009494
 New curvilinear step failed, DQL= 3.39D-07 SP=-3.28D-01.
 ITry= 4 IFail=1 DXMaxC= 8.80D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01807342 RMS(Int)=  0.00021467
 Iteration  2 RMS(Cart)=  0.00027123 RMS(Int)=  0.00009514
 New curvilinear step failed, DQL= 3.29D-07 SP=-3.39D-01.
 ITry= 5 IFail=1 DXMaxC= 8.63D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01757913 RMS(Int)=  0.00021035
 Iteration  2 RMS(Cart)=  0.00026172 RMS(Int)=  0.00009533
 New curvilinear step failed, DQL= 3.18D-07 SP=-3.45D-01.
 ITry= 6 IFail=1 DXMaxC= 8.46D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01712450 RMS(Int)=  0.00020629
 Iteration  2 RMS(Cart)=  0.00025272 RMS(Int)=  0.00009553
 New curvilinear step failed, DQL= 3.10D-07 SP=-3.53D-01.
 ITry= 7 IFail=1 DXMaxC= 8.29D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01671320 RMS(Int)=  0.00020249
 Iteration  2 RMS(Cart)=  0.00024422 RMS(Int)=  0.00009572
 New curvilinear step failed, DQL= 3.04D-07 SP=-3.58D-01.
 ITry= 8 IFail=1 DXMaxC= 8.13D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01634851 RMS(Int)=  0.00019896
 Iteration  2 RMS(Cart)=  0.00023609 RMS(Int)=  0.00009591
 New curvilinear step failed, DQL= 3.52D-07 SP=-3.07D-01.
 ITry= 9 IFail=1 DXMaxC= 7.96D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01603361 RMS(Int)=  0.00019569
 Iteration  2 RMS(Cart)=  0.00022847 RMS(Int)=  0.00009611
 New curvilinear step failed, DQL= 7.52D-07 SP=-1.43D-01.
 ITry=10 IFail=1 DXMaxC= 7.79D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00407696 RMS(Int)=  0.00487252 XScale=  5.00160543
 RedQX1 iteration     1 Try  2 RMS(Cart)=  0.00407736 RMS(Int)=  0.00365592 XScale=  2.50120101
 RedQX1 iteration     1 Try  3 RMS(Cart)=  0.00407905 RMS(Int)=  0.00244052 XScale=  1.66763222
 RedQX1 iteration     1 Try  4 RMS(Cart)=  0.00408352 RMS(Int)=  0.00122788 XScale=  1.25073436
 RedQX1 iteration     1 Try  5 RMS(Cart)=  0.00409694 RMS(Int)=  0.00011877 XScale=  1.00035028
 RedQX1 iteration     1 Try  6 RMS(Cart)=  0.00011293 RMS(Int)=  0.00009001 XScale=  0.99993425
 RedQX1 iteration     2 Try  1 RMS(Cart)=  0.00000083 RMS(Int)=  0.00009001 XScale=  0.99997071
 RedQX1 iteration     1 Try  1 RMS(Cart)=  0.00000839 RMS(Int)=  0.00001023 XScale=  5.04431037
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67618  -0.00010  -0.00002   0.00000  -0.00005  -7.67624
    Y1        6.25070   0.00005   0.00002   0.00000   0.00000   6.25070
    Z1        3.45364   0.00014   0.00000   0.00000   0.00000   3.45363
    X8        7.77060   0.00001  -0.00001   0.00000  -0.00003   7.77057
    Y8        4.32172  -0.00016  -0.00002   0.00000  -0.00008   4.32164
    Z8        4.84352   0.00005   0.00000   0.00000   0.00000   4.84353
   X34       -5.43851   0.00023   0.00003   0.00000   0.00009  -5.43842
   Y34       -6.71216  -0.00037   0.00000   0.00000   0.00008  -6.71208
   Z34        4.72043  -0.00041   0.00000   0.00000   0.00000   4.72043
    R1        2.93391  -0.00014   0.00003  -0.00029  -0.00026   2.93365
    R2        2.07158  -0.00006  -0.00001  -0.00020  -0.00021   2.07137
    R3        2.06881   0.00005  -0.00014   0.00027   0.00013   2.06894
    R4        2.07501  -0.00008  -0.00017  -0.00021  -0.00037   2.07464
    R5        2.83998  -0.00001   0.00014  -0.00042  -0.00032   2.83966
    R6        2.06987  -0.00003  -0.00014  -0.00001  -0.00015   2.06972
    R7        2.07681  -0.00005  -0.00011  -0.00011  -0.00022   2.07658
    R8        2.61791  -0.00012  -0.00014  -0.00019  -0.00029   2.61763
    R9        2.65194   0.00004   0.00037   0.00000   0.00033   2.65227
   R10        2.66329  -0.00005   0.00020  -0.00015   0.00007   2.66336
   R11        2.03655  -0.00003   0.00005  -0.00011  -0.00006   2.03648
   R12        2.57531   0.00002   0.00006   0.00000   0.00000   2.57531
   R13        1.91728  -0.00003   0.00004  -0.00004   0.00000   1.91728
   R14        2.55124  -0.00004   0.00010  -0.00019  -0.00009   2.55114
   R15        2.03814  -0.00001   0.00000  -0.00002  -0.00001   2.03812
   R16        3.83707   0.00006  -0.00050   0.00069   0.00017   3.83724
   R17        2.91664   0.00002   0.00035  -0.00035   0.00002   2.91666
   R18        2.07342  -0.00005   0.00009  -0.00023  -0.00014   2.07328
   R19        2.07290   0.00005  -0.00015   0.00019   0.00004   2.07294
   R20        2.06816  -0.00003   0.00010  -0.00011  -0.00001   2.06815
   R21        2.84488  -0.00003  -0.00001  -0.00005  -0.00002   2.84486
   R22        2.07808   0.00000  -0.00003   0.00005   0.00003   2.07811
   R23        2.07797   0.00001  -0.00008   0.00005  -0.00003   2.07794
   R24        2.61751  -0.00001   0.00005  -0.00012  -0.00003   2.61748
   R25        2.65449  -0.00004  -0.00026   0.00019  -0.00007   2.65443
   R26        2.66707  -0.00003  -0.00024   0.00007  -0.00013   2.66694
   R27        2.03582   0.00001   0.00001   0.00001   0.00002   2.03584
   R28        2.57611  -0.00005   0.00016  -0.00014   0.00001   2.57613
   R29        1.91796   0.00001   0.00005  -0.00003   0.00002   1.91797
   R30        2.54916   0.00003   0.00007  -0.00004   0.00003   2.54919
   R31        2.03773   0.00000  -0.00001   0.00002   0.00001   2.03775
   R32        3.83090  -0.00001   0.00046  -0.00041   0.00008   3.83098
   R33        1.84604   0.00004  -0.00002   0.00009   0.00008   1.84611
   R34        1.84520   0.00003   0.00005   0.00002   0.00007   1.84527
   R35        3.90918   0.00003   0.00180  -0.00149   0.00031   3.90949
   R36        2.07584  -0.00065  -0.00072  -0.00251  -0.00322   2.07262
   R37        2.07609  -0.00060  -0.00035  -0.00246  -0.00282   2.07327
   R38        2.07014  -0.00031   0.00049  -0.00144  -0.00095   2.06919
   R39        2.91776  -0.00023  -0.00035  -0.00086  -0.00120   2.91656
   R40        2.08009  -0.00048  -0.00060  -0.00204  -0.00263   2.07746
   R41        2.08010  -0.00025  -0.00038  -0.00094  -0.00133   2.07877
   R42        2.92215   0.00025   0.00161  -0.00144   0.00029   2.92244
   R43        2.08174  -0.00036  -0.00015  -0.00109  -0.00124   2.08049
   R44        2.07581   0.00023   0.00042  -0.00009   0.00033   2.07614
   R45        2.87105  -0.00024  -0.00037  -0.00032  -0.00067   2.87038
   R46        2.44560  -0.00024  -0.00030  -0.00021  -0.00039   2.44521
   R47        2.53269   0.00022   0.00042  -0.00004   0.00038   2.53308
   R48        3.74157   0.00007   0.00126  -0.00072   0.00067   3.74224
   R49        1.91856  -0.00003   0.00002  -0.00010  -0.00008   1.91848
   R50        1.91578   0.00004  -0.00002   0.00006   0.00004   1.91582
    A1        1.94410  -0.00004  -0.00033  -0.00030  -0.00063   1.94347
    A2        1.91572  -0.00001   0.00010  -0.00025  -0.00015   1.91557
    A3        1.95446   0.00010   0.00008   0.00027   0.00034   1.95480
    A4        1.88569   0.00001  -0.00005   0.00023   0.00018   1.88586
    A5        1.88952  -0.00002  -0.00019  -0.00014  -0.00033   1.88919
    A6        1.87162  -0.00004   0.00041   0.00023   0.00064   1.87227
    A7        1.97117   0.00009  -0.00009   0.00010  -0.00008   1.97109
    A8        1.91363  -0.00007  -0.00018  -0.00027  -0.00042   1.91322
    A9        1.91177   0.00002   0.00011  -0.00004   0.00009   1.91185
   A10        1.88962   0.00000   0.00000   0.00040   0.00042   1.89004
   A11        1.91741  -0.00005  -0.00001  -0.00007  -0.00006   1.91734
   A12        1.85663   0.00000   0.00020  -0.00012   0.00006   1.85669
   A13        2.30838  -0.00008   0.00032  -0.00039   0.00000   2.30838
   A14        2.14734   0.00010  -0.00020   0.00042   0.00009   2.14742
   A15        1.82699  -0.00003  -0.00011  -0.00002  -0.00011   1.82688
   A16        1.91384   0.00007   0.00015   0.00004   0.00015   1.91399
   A17        2.23439  -0.00004   0.00011  -0.00022  -0.00010   2.23429
   A18        2.13477  -0.00003  -0.00025   0.00019  -0.00004   2.13473
   A19        1.91296  -0.00002   0.00004  -0.00004  -0.00001   1.91295
   A20        2.18192   0.00003   0.00010   0.00019   0.00028   2.18220
   A21        2.18830  -0.00001  -0.00013  -0.00015  -0.00028   2.18803
   A22        1.91085   0.00000  -0.00002  -0.00002  -0.00001   1.91085
   A23        2.16753   0.00002   0.00006   0.00003   0.00006   2.16759
   A24        2.20478  -0.00001  -0.00003   0.00000  -0.00005   2.20473
   A25        1.86011  -0.00002  -0.00006   0.00004  -0.00002   1.86009
   A26        2.20373   0.00001   0.00019  -0.00221  -0.00185   2.20189
   A27        2.21884   0.00001  -0.00004   0.00222   0.00195   2.22079
   A28        1.94573  -0.00002   0.00012  -0.00012   0.00000   1.94573
   A29        1.94623   0.00003   0.00026  -0.00016   0.00010   1.94633
   A30        1.91625  -0.00002   0.00006  -0.00007  -0.00001   1.91624
   A31        1.89955   0.00000  -0.00011   0.00021   0.00010   1.89965
   A32        1.87716   0.00004  -0.00003   0.00028   0.00025   1.87742
   A33        1.87631  -0.00002  -0.00032  -0.00013  -0.00045   1.87586
   A34        1.97445   0.00000  -0.00043   0.00031  -0.00005   1.97441
   A35        1.90826   0.00004  -0.00008   0.00010   0.00003   1.90829
   A36        1.90893  -0.00002   0.00036  -0.00025   0.00005   1.90898
   A37        1.90658  -0.00003  -0.00014  -0.00025  -0.00042   1.90617
   A38        1.90515   0.00002   0.00039   0.00018   0.00054   1.90569
   A39        1.85677   0.00000  -0.00007  -0.00010  -0.00017   1.85661
   A40        2.30865  -0.00006  -0.00058  -0.00007  -0.00058   2.30806
   A41        2.14839   0.00001   0.00055  -0.00008   0.00042   2.14880
   A42        1.82615   0.00006   0.00003   0.00015   0.00017   1.82632
   A43        1.91348  -0.00005   0.00013  -0.00024  -0.00011   1.91337
   A44        2.23586   0.00003   0.00000   0.00015   0.00015   2.23601
   A45        2.13369   0.00003  -0.00013   0.00012  -0.00001   2.13368
   A46        1.91379  -0.00002  -0.00010  -0.00004  -0.00013   1.91366
   A47        2.18278   0.00003   0.00003   0.00011   0.00013   2.18291
   A48        2.18662  -0.00001   0.00008  -0.00007   0.00000   2.18661
   A49        1.91048   0.00000   0.00009  -0.00009   0.00001   1.91049
   A50        2.16826  -0.00001  -0.00019   0.00008  -0.00012   2.16814
   A51        2.20444   0.00001   0.00010   0.00001   0.00011   2.20455
   A52        1.86087   0.00002  -0.00015   0.00022   0.00007   1.86093
   A53        2.17263  -0.00007  -0.00045  -0.00074  -0.00111   2.17152
   A54        2.24968   0.00005   0.00054   0.00052   0.00104   2.25072
   A55        1.94788  -0.00006  -0.00026  -0.00024  -0.00054   1.94734
   A56        2.08334  -0.00001   0.00101  -0.00137  -0.00039   2.08295
   A57        2.23965   0.00006   0.00044   0.00058   0.00099   2.24064
   A58        1.88903   0.00006  -0.00075   0.00081   0.00006   1.88909
   A59        1.87733   0.00010   0.00009   0.00061   0.00070   1.87804
   A60        1.94653  -0.00019   0.00007  -0.00118  -0.00111   1.94542
   A61        1.87711   0.00007  -0.00133   0.00136   0.00002   1.87713
   A62        1.94250   0.00003   0.00101  -0.00055   0.00045   1.94295
   A63        1.92860  -0.00007   0.00082  -0.00089  -0.00008   1.92853
   A64        1.89969  -0.00005   0.00130  -0.00020   0.00101   1.90070
   A65        1.89532   0.00007   0.00080  -0.00093  -0.00020   1.89512
   A66        1.94666  -0.00006  -0.00093   0.00008  -0.00060   1.94606
   A67        1.88049   0.00001  -0.00056   0.00094   0.00042   1.88091
   A68        1.91843   0.00008  -0.00013  -0.00013  -0.00034   1.91810
   A69        1.92181  -0.00004  -0.00042   0.00025  -0.00024   1.92157
   A70        1.91384   0.00015  -0.00099   0.00129   0.00040   1.91424
   A71        1.91754  -0.00005  -0.00136   0.00031  -0.00096   1.91658
   A72        2.04111  -0.00005  -0.00047   0.00019  -0.00063   2.04049
   A73        1.84783   0.00002   0.00135  -0.00040   0.00091   1.84874
   A74        1.86563  -0.00010  -0.00020   0.00097   0.00088   1.86651
   A75        1.86765   0.00003   0.00197  -0.00248  -0.00041   1.86724
   A76        2.11776  -0.00010  -0.00023  -0.00014   0.00018   2.11793
   A77        2.08446  -0.00015  -0.00010  -0.00029  -0.00067   2.08379
   A78        2.08095   0.00025   0.00034   0.00043   0.00050   2.08145
   A79        2.10680  -0.00006  -0.00024   0.00007  -0.00018   2.10662
   A80        2.11652   0.00003   0.00003   0.00011   0.00013   2.11664
   A81        2.05986   0.00003   0.00026  -0.00018   0.00006   2.05992
   A82        1.93413   0.00001   0.00101   0.00026   0.00096   1.93509
   A83        1.93651  -0.00012  -0.00117  -0.00175  -0.00282   1.93369
   A84        2.01111   0.00013   0.00292   0.00026   0.00328   2.01439
   A85        1.88553   0.00006   0.00343   0.00174   0.00523   1.89077
   A86        2.06290  -0.00016  -0.00448  -0.00172  -0.00597   2.05693
   A87        1.60021   0.00008  -0.00189   0.00145  -0.00064   1.59957
   A88        2.85090   0.00014  -0.00423   0.00535   0.00170   2.85260
   A89        3.61516  -0.00009  -0.00464  -0.00005  -0.00526   3.60989
    D1       -1.01991  -0.00002  -0.00126  -0.00254  -0.00381  -1.02372
    D2        1.08894   0.00000  -0.00145  -0.00217  -0.00362   1.08532
    D3        3.12015  -0.00003  -0.00126  -0.00249  -0.00374   3.11641
    D4       -3.10758   0.00000  -0.00105  -0.00247  -0.00353  -3.11111
    D5       -0.99873   0.00002  -0.00125  -0.00209  -0.00334  -1.00207
    D6        1.03248  -0.00001  -0.00105  -0.00242  -0.00346   1.02902
    D7        1.09894   0.00000  -0.00169  -0.00275  -0.00445   1.09448
    D8       -3.07540   0.00001  -0.00188  -0.00238  -0.00426  -3.07966
    D9       -1.04419  -0.00001  -0.00169  -0.00270  -0.00438  -1.04857
   D10        2.03039  -0.00006  -0.01720  -0.00815  -0.02534   2.00505
   D11       -1.07285  -0.00007  -0.01562  -0.00857  -0.02415  -1.09700
   D12       -0.09207  -0.00003  -0.01691  -0.00815  -0.02505  -0.11712
   D13        3.08788  -0.00004  -0.01533  -0.00856  -0.02386   3.06401
   D14       -2.11282  -0.00001  -0.01713  -0.00818  -0.02533  -2.13814
   D15        1.06713  -0.00002  -0.01555  -0.00860  -0.02414   1.04299
   D16       -3.10305  -0.00001   0.00142  -0.00072   0.00074  -3.10232
   D17        0.05923  -0.00006   0.00142  -0.00124   0.00019   0.05942
   D18        0.00530  -0.00001   0.00004  -0.00035  -0.00029   0.00501
   D19       -3.11560  -0.00005   0.00005  -0.00087  -0.00084  -3.11644
   D20        3.10827   0.00007  -0.00089   0.00153   0.00062   3.10889
   D21       -0.03520   0.00003  -0.00147   0.00082  -0.00066  -0.03586
   D22       -0.00398   0.00007   0.00032   0.00122   0.00152  -0.00246
   D23        3.13574   0.00003  -0.00026   0.00051   0.00024   3.13598
   D24       -0.00475  -0.00006  -0.00039  -0.00064  -0.00104  -0.00579
   D25        3.10458  -0.00002   0.00096   0.00087   0.00176   3.10634
   D26        3.11755  -0.00001  -0.00039  -0.00016  -0.00053   3.11702
   D27       -0.05630   0.00002   0.00096   0.00135   0.00227  -0.05403
   D28        0.00115  -0.00011  -0.00057  -0.00169  -0.00226  -0.00111
   D29        3.13593  -0.00002  -0.00012  -0.00054  -0.00066   3.13527
   D30       -3.13856  -0.00007   0.00000  -0.00097  -0.00097  -3.13953
   D31       -0.00378   0.00002   0.00046   0.00017   0.00062  -0.00316
   D32        0.00216   0.00010   0.00058   0.00142   0.00200   0.00416
   D33       -3.10681   0.00007  -0.00071   0.00000  -0.00074  -3.10755
   D34       -3.13244   0.00001   0.00011   0.00024   0.00036  -3.13208
   D35        0.04178  -0.00002  -0.00118  -0.00118  -0.00238   0.03940
   D36       -2.59318  -0.00004  -0.00238   0.00383   0.00139  -2.59179
   D37        1.59534  -0.00004  -0.00661   0.00262  -0.00397   1.59137
   D38       -0.19240  -0.00013  -0.00509   0.00172  -0.00322  -0.19562
   D39        0.50963   0.00000  -0.00081   0.00558   0.00470   0.51433
   D40       -1.58504   0.00000  -0.00504   0.00437  -0.00066  -1.58570
   D41        2.91041  -0.00009  -0.00351   0.00348   0.00009   2.91050
   D42       -1.06227   0.00000   0.00123  -0.00091   0.00033  -1.06194
   D43        3.09199   0.00001   0.00176  -0.00086   0.00088   3.09287
   D44        1.06528   0.00001   0.00169  -0.00065   0.00103   1.06632
   D45        1.06483   0.00000   0.00135  -0.00084   0.00053   1.06536
   D46       -1.06409   0.00002   0.00188  -0.00079   0.00108  -1.06301
   D47       -3.09080   0.00001   0.00181  -0.00058   0.00123  -3.08957
   D48       -3.14069  -0.00002   0.00116  -0.00114   0.00003  -3.14066
   D49        1.01358  -0.00001   0.00169  -0.00110   0.00057   1.01415
   D50       -1.01313  -0.00001   0.00162  -0.00089   0.00073  -1.01241
   D51       -0.06547  -0.00002  -0.00570   0.00521  -0.00053  -0.06600
   D52        3.07364  -0.00003  -0.00414   0.00557   0.00136   3.07500
   D53        2.06438   0.00000  -0.00619   0.00536  -0.00082   2.06356
   D54       -1.07969   0.00000  -0.00463   0.00572   0.00107  -1.07862
   D55       -2.19515  -0.00001  -0.00614   0.00520  -0.00095  -2.19610
   D56        0.94397  -0.00001  -0.00458   0.00556   0.00094   0.94490
   D57        3.13818  -0.00003   0.00138   0.00016   0.00145   3.13962
   D58       -0.02158   0.00003   0.00091   0.00211   0.00302  -0.01856
   D59       -0.00127  -0.00003   0.00003  -0.00015  -0.00019  -0.00146
   D60        3.12216   0.00003  -0.00044   0.00180   0.00138   3.12355
   D61       -3.13926   0.00002  -0.00113  -0.00051  -0.00156  -3.14082
   D62        0.00169  -0.00001  -0.00066  -0.00180  -0.00243  -0.00074
   D63        0.00043   0.00001   0.00006  -0.00024  -0.00012   0.00032
   D64        3.14139  -0.00002   0.00053  -0.00152  -0.00099   3.14040
   D65        0.00166   0.00003  -0.00011   0.00048   0.00043   0.00208
   D66       -3.13964   0.00005   0.00635  -0.00234   0.00413  -3.13551
   D67       -3.12304  -0.00002   0.00032  -0.00133  -0.00104  -3.12408
   D68        0.01885  -0.00001   0.00678  -0.00415   0.00267   0.02151
   D69        0.00060   0.00001  -0.00013   0.00055   0.00039   0.00099
   D70       -3.13850  -0.00005   0.00015  -0.00181  -0.00171  -3.14021
   D71       -3.14036   0.00004  -0.00060   0.00184   0.00127  -3.13909
   D72        0.00373  -0.00002  -0.00032  -0.00052  -0.00084   0.00289
   D73       -0.00136  -0.00002   0.00015  -0.00063  -0.00050  -0.00185
   D74        3.13992  -0.00004  -0.00671   0.00236  -0.00443   3.13550
   D75        3.13767   0.00003  -0.00015   0.00180   0.00166   3.13933
   D76       -0.00423   0.00001  -0.00700   0.00479  -0.00227  -0.00650
   D77        0.51141  -0.00003  -0.00080  -0.00557  -0.00643   0.50498
   D78        2.63626  -0.00014   0.00061  -0.00644  -0.00591   2.63035
   D79       -1.86494  -0.00008  -0.00159  -0.00436  -0.00616  -1.87110
   D80       -2.62982  -0.00001   0.00716  -0.00904  -0.00187  -2.63169
   D81       -0.50497  -0.00012   0.00857  -0.00991  -0.00135  -0.50632
   D82        1.27702  -0.00005   0.00637  -0.00784  -0.00159   1.27542
   D83       -2.04283  -0.00005  -0.00360   0.00197  -0.00175  -2.04458
   D84        2.11698  -0.00003  -0.00636   0.00160  -0.00460   2.11238
   D85        0.01485   0.00009  -0.00154   0.00249   0.00090   0.01575
   D86        0.91571  -0.00008   0.00439  -0.00563  -0.00136   0.91436
   D87       -1.20767  -0.00006   0.00163  -0.00600  -0.00421  -1.21187
   D88        2.97339   0.00006   0.00644  -0.00511   0.00130   2.97468
   D89        3.12048   0.00000  -0.00361   0.00144  -0.00219   3.11829
   D90        1.07778  -0.00002  -0.00409   0.00094  -0.00313   1.07465
   D91       -1.04311   0.00002  -0.00351   0.00120  -0.00231  -1.04542
   D92       -1.05116  -0.00004  -0.00382   0.00128  -0.00256  -1.05372
   D93       -3.09385  -0.00005  -0.00430   0.00078  -0.00351  -3.09736
   D94        1.06844  -0.00001  -0.00372   0.00104  -0.00269   1.06575
   D95        1.03321   0.00003  -0.00431   0.00204  -0.00229   1.03091
   D96       -1.00949   0.00002  -0.00479   0.00153  -0.00324  -1.01273
   D97       -3.13038   0.00006  -0.00421   0.00179  -0.00242  -3.13280
   D98        1.10186   0.00000  -0.01167  -0.00927  -0.02091   1.08095
   D99       -0.92215  -0.00008  -0.01196  -0.00971  -0.02168  -0.94384
   D100      -3.05463  -0.00004  -0.01311  -0.00678  -0.01987  -3.07449
   D101      -3.07265  -0.00005  -0.01074  -0.00955  -0.02025  -3.09291
   D102       1.18652  -0.00013  -0.01103  -0.00999  -0.02103   1.16549
   D103      -0.94595  -0.00009  -0.01219  -0.00706  -0.01921  -0.96516
   D104      -1.00360  -0.00002  -0.01177  -0.00832  -0.02009  -1.02370
   D105      -3.02762  -0.00011  -0.01206  -0.00876  -0.02087  -3.04849
   D106       1.12310  -0.00007  -0.01321  -0.00583  -0.01905   1.10404
   D107       2.97349  -0.00015  -0.02804   0.00898  -0.01905   2.95444
   D108      -0.17368  -0.00007  -0.02816   0.00962  -0.01858  -0.19226
   D109      -1.15806  -0.00006  -0.02985   0.01160  -0.01825  -1.17632
   D110       1.97796   0.00002  -0.02996   0.01223  -0.01779   1.96017
   D111       0.81532  -0.00007  -0.02751   0.01045  -0.01700   0.79833
   D112      -2.33184   0.00001  -0.02762   0.01109  -0.01653  -2.34838
   D113      -0.71345   0.00006   0.00061  -0.00135  -0.00065  -0.71410
   D114       1.47837   0.00012   0.00061  -0.00108  -0.00023   1.47814
   D115      -2.76087   0.00014   0.00067   0.00090   0.00165  -2.75922
   D116       2.50495  -0.00006   0.00599  -0.00684  -0.00093   2.50403
   D117      -1.58642  -0.00001   0.00599  -0.00657  -0.00050  -1.58692
   D118       0.45753   0.00001   0.00605  -0.00459   0.00137   0.45890
   D119      -3.11881  -0.00008   0.00109  -0.00213  -0.00103  -3.11985
   D120       0.01913  -0.00005   0.00155  -0.00166  -0.00010   0.01903
   D121       0.01733   0.00000   0.00095  -0.00151  -0.00058   0.01675
   D122      -3.12791   0.00003   0.00141  -0.00104   0.00035  -3.12756
         Item               Value     Threshold  Converged?
 Maximum Force            0.000647     0.000450     NO 
 RMS     Force            0.000097     0.000300     YES
 Maximum Displacement     0.093933     0.001800     NO 
 RMS     Displacement     0.020424     0.001200     NO 
 Predicted change in Energy=-2.589340D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.067075    2.898602    0.330050
      3          6           0       -2.710449    2.488641   -0.169504
      4          6           0       -2.213020    1.280322   -0.629150
      5          7           0       -1.613089    3.362796   -0.208573
      6          6           0       -0.515460    2.698504   -0.668067
      7          7           0       -0.843678    1.416249   -0.933797
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.890497    1.531341    1.465251
     10          6           0        3.998249    0.951764    0.400208
     11          6           0        2.620888    0.912464    0.259294
     12          7           0        4.490503    0.290698   -0.737224
     13          6           0        3.449110   -0.120125   -1.515115
     14          7           0        2.285681    0.244263   -0.937728
     15          1           0       -3.705704    2.489309    2.463719
     16          1           0       -5.077923    3.565764    2.144072
     17          1           0       -3.430174    4.186374    2.011808
     18          1           0       -4.756275    2.060709    0.180026
     19          1           0       -4.452807    3.729611   -0.276724
     20          1           0       -2.745569    0.354275   -0.771210
     21          1           0       -1.637318    4.340367    0.061874
     22          1           0        0.455886    3.149170   -0.796955
     23          1           0        3.551956    3.134016    2.147796
     24          1           0        3.413813    1.624542    3.089481
     25          1           0        4.810622    2.684943    3.305550
     26          1           0        5.476869    0.722882    1.925547
     27          1           0        5.615770    2.212832    0.997633
     28          1           0        1.872451    1.298812    0.931001
     29          1           0        5.472598    0.143579   -0.946893
     30          1           0        3.560648   -0.653599   -2.445576
     31          8           0        0.415933   -0.127737   -3.656887
     32          1           0        0.093598   -0.929400   -4.112751
     33          1           0        0.585545    0.599437   -4.286136
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.087143   -3.338339    3.227363
     36          1           0       -3.543357   -2.681036    2.448158
     37          1           0       -3.463742   -4.393648    2.881557
     38          6           0       -2.290769   -3.889539    1.111117
     39          1           0       -3.115569   -4.118991    0.421470
     40          1           0       -1.669631   -4.792683    1.203853
     41          6           0       -1.447536   -2.719707    0.552476
     42          1           0       -0.594078   -2.525850    1.220398
     43          1           0       -2.044788   -1.797583    0.551122
     44          6           0       -0.884468   -2.885724   -0.848444
     45          8           0       -0.345275   -1.892928   -1.479262
     46          7           0       -0.941399   -4.086054   -1.442382
     47          1           0       -0.554282   -4.223882   -2.370715
     48          1           0       -1.367785   -4.881816   -0.981120
     49         30           0        0.389877   -0.057433   -1.589431
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552423   0.000000
     3  C    2.546800   1.502683   0.000000
     4  C    3.683065   2.641290   1.385188   0.000000
     5  N    3.185367   2.554924   1.403521   2.207600   0.000000
     6  C    4.379270   3.694624   2.260661   2.212344   1.362795
     7  N    4.643391   3.766294   2.284513   1.409391   2.215172
     8  C    8.270360   8.500470   7.352117   7.156084   6.451072
     9  C    9.134311   9.132151   7.833469   7.410093   6.960787
    10  C    8.518040   8.297262   6.906026   6.304553   6.137655
    11  C    7.270419   6.977005   5.575962   4.928622   4.914223
    12  N    9.424835   9.009571   7.550295   6.777038   6.853546
    13  C    8.907408   8.307249   6.823232   5.899652   6.282011
    14  N    7.571389   7.000734   5.530706   4.626764   5.045525
    15  H    1.096123   2.202420   2.815031   3.640823   3.504734
    16  H    1.094837   2.181192   3.481058   4.595833   4.192996
    17  H    1.097851   2.211857   2.856295   4.111114   2.984991
    18  H    2.179769   1.095248   2.119128   2.780633   3.424333
    19  H    2.181458   1.098881   2.141802   3.337644   2.864122
    20  H    4.148473   3.071278   2.217837   1.077661   3.263475
    21  H    3.172316   2.838014   2.152681   3.189486   1.014581
    22  H    5.227374   4.667987   3.294794   3.262485   2.161594
    23  H    7.622755   7.836406   6.708510   6.662023   5.681770
    24  H    7.766248   8.074737   6.991011   6.753365   6.258469
    25  H    9.016498   9.365509   8.287402   8.172292   7.353408
    26  H    9.883458   9.917976   8.633616   8.122291   7.860733
    27  H    9.774895   9.730028   8.412146   8.050214   7.418474
    28  H    6.329167   6.180489   4.861047   4.373269   4.208046
    29  H   10.422083  10.011299   8.547860   7.775723   7.817637
    30  H    9.594692   8.860270   7.374336   6.354108   6.921211
    31  O    7.869848   6.719505   5.364843   4.249849   5.309579
    32  H    8.397056   7.190499   5.924093   4.726398   6.048003
    33  H    8.143273   6.945660   5.601725   4.655010   5.394132
    34  C    6.993275   6.908156   6.605391   5.794042   7.532441
    35  H    7.073188   7.156395   6.773545   6.018352   7.545568
    36  H    6.043135   5.991079   5.854182   5.189603   6.878376
    37  H    7.796156   7.749265   7.565865   6.788468   8.551973
    38  C    7.446579   7.060042   6.518996   5.455459   7.402513
    39  H    7.617690   7.082396   6.646366   5.574135   7.657124
    40  H    8.469329   8.103526   7.482452   6.366833   8.277076
    41  C    6.692664   6.202972   5.407688   4.240570   6.132165
    42  H    6.813691   6.502239   5.617470   4.530866   6.144631
    43  H    5.635871   5.117878   4.397058   3.300733   5.233833
    44  C    7.457696   6.706434   5.716552   4.378251   6.323316
    45  O    7.196995   6.331205   5.148559   3.778978   5.553795
    46  N    8.665990   7.854730   6.926498   5.574618   7.580160
    47  H    9.308896   8.388303   7.385956   6.006723   7.959498
    48  H    9.067342   8.339079   7.535589   6.229787   8.284361
    49  Zn   6.543722   5.682163   4.255668   3.080065   4.197215
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350006   0.000000
     8  C    5.658904   6.127401   0.000000
     9  C    5.927705   6.216867   1.543430   0.000000
    10  C    4.956398   5.043766   2.544326   1.505434   0.000000
    11  C    3.726474   3.698713   3.069201   2.643571   1.385109
    12  N    5.555355   5.455180   3.875586   2.559313   1.404661
    13  C    4.937608   4.596347   4.781734   3.699665   2.262513
    14  N    3.733953   3.341624   4.445623   3.770403   2.285502
    15  H    4.475434   4.570095   7.820961   8.706855   8.122378
    16  H    5.429212   5.658845   9.287941  10.196523   9.604737
    17  H    4.229781   4.800015   7.797201   8.751085   8.260837
    18  H    4.371563   4.118780   9.185671   9.746397   8.827227
    19  H    4.088892   4.336957   9.137939   9.755214   8.921604
    20  H    3.237196   2.184357   7.866317   8.043429   6.870830
    21  H    2.118276   3.189309   6.597535   7.243789   6.584582
    22  H    1.078529   2.170393   5.039898   5.234571   4.337065
    23  H    4.966148   5.636358   1.097135   2.196845   2.831159
    24  H    5.541818   5.861431   1.096951   2.197136   2.833087
    25  H    6.645070   7.180024   1.094416   2.173448   3.479205
    26  H    6.821871   6.971795   2.171519   1.099686   2.136671
    27  H    6.372002   6.788920   2.171965   1.099599   2.136254
    28  H    3.196604   3.296759   2.942048   3.073776   2.218378
    29  H    6.516304   6.443229   4.331863   2.843091   2.154426
    30  H    5.568733   5.095864   5.834148   4.673011   3.296540
    31  O    4.217603   3.374275   7.627552   7.000755   5.518907
    32  H    5.039691   4.060333   8.429653   7.757551   6.257147
    33  H    4.325357   3.734707   7.886401   7.244274   5.807969
    34  C    7.394050   6.371590   9.107928   9.340952   8.483193
    35  H    7.354457   6.439532   8.397272   8.689435   7.964282
    36  H    6.915090   5.959332   9.126791   9.478403   8.617840
    37  H    8.461136   7.428093  10.105606  10.339474   9.508514
    38  C    7.051208   5.867465   9.014006   9.004551   7.968398
    39  H    7.377392   6.134911   9.892419   9.854584   8.736099
    40  H    7.807309   6.618352   9.240969   9.115749   8.109833
    41  C    5.631652   4.436191   7.747083   7.686041   6.569586
    42  H    5.555750   4.499222   6.863870   6.826515   5.818589
    43  H    4.903067   3.738498   7.657494   7.746970   6.640782
    44  C    5.599313   4.303014   7.959865   7.629802   6.334539
    45  O    4.665645   3.390662   7.326595   6.914411   5.521855
    46  N    6.841873   5.526622   9.066166   8.603515   7.292111
    47  H    7.128811   5.827483   9.407819   8.802434   7.429056
    48  H    7.634508   6.320012   9.694337   9.288671   8.045685
    49  Zn   3.043639   2.030580   6.049264   5.666646   4.242346
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207963   0.000000
    13  C    2.213757   1.363227   0.000000
    14  N    1.411282   2.214406   1.348971   0.000000
    15  H    6.882710   9.069605   8.592534   7.246155   0.000000
    16  H    8.358474  10.515831   9.984274   8.645954   1.773109
    17  H    7.099658   9.245030   8.849275   7.543938   1.777687
    18  H    7.466411   9.459238   8.657823   7.357853   2.550030
    19  H    7.632876   9.592756   8.876620   7.615234   3.099442
    20  H    5.492938   7.236431   6.257196   5.035207   3.993118
    21  H    5.470083   7.388407   6.946556   5.759096   3.670626
    22  H    3.287210   4.944953   4.490372   3.436052   5.327874
    23  H    3.060820   4.157964   4.900707   4.413001   7.293085
    24  H    3.024193   4.193097   4.924166   4.404118   7.199092
    25  H    4.149252   4.709448   5.741161   5.507962   8.560068
    26  H    3.311944   2.872290   4.081743   4.314059   9.366406
    27  H    3.347450   2.823217   4.055984   4.325549   9.440113
    28  H    1.077318   3.263964   3.237703   2.185173   5.906126
    29  H    3.190349   1.014947   2.118235   3.188520  10.068563
    30  H    3.263744   2.162127   1.078328   2.169171   9.315521
    31  O    4.613059   5.030074   3.713140   3.320869   7.829345
    32  H    5.375354   5.675878   4.319965   4.032801   8.328999
    33  H    4.990144   5.285716   4.049239   3.772062   8.218697
    34  C    7.428220   8.917673   8.240903   7.271656   6.097737
    35  H    7.003165   8.494308   7.968569   7.021724   6.096259
    36  H    7.463396   9.138969   8.435662   7.348420   5.172917
    37  H    8.488451   9.915073   9.240197   8.315829   6.899872
    38  C    6.921648   8.177799   7.351992   6.498460   6.672427
    39  H    7.632089   8.867934   7.926935   7.075232   6.941807
    40  H    7.200656   8.219233   7.444937   6.752902   7.665525
    41  C    5.461748   6.781310   5.916916   4.994270   5.990495
    42  H    4.804345   6.133366   5.442234   4.541370   6.031574
    43  H    5.403522   6.980743   6.104598   5.013858   4.979369
    44  C    5.285909   6.244385   5.183907   4.455855   6.915257
    45  O    4.437445   5.357573   4.188254   3.432605   6.785542
    46  N    6.369519   7.011331   5.916963   5.424055   8.132307
    47  H    6.586402   6.964163   5.796552   5.484812   8.852692
    48  H    7.142956   7.818819   6.794213   6.294949   8.465593
    49  Zn   3.055470   4.202688   3.060778   2.027267   6.299818
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765709   0.000000
    18  H    2.495221   3.103614   0.000000
    19  H    2.505568   2.547899   1.756686   0.000000
    20  H    4.924673   4.785275   2.803517   3.814717   0.000000
    21  H    4.095525   2.653354   3.865061   2.900802   4.220329
    22  H    6.280624   4.905752   5.413489   4.970193   4.249872
    23  H    8.640674   7.062301   8.605279   8.385062   7.477057
    24  H    8.761948   7.386780   8.683635   8.811717   7.379464
    25  H    9.995409   8.475776  10.083853   9.986748   8.896516
    26  H   10.933132   9.557125  10.466799  10.606078   8.661228
    27  H   10.839734   9.314103  10.405333  10.261620   8.746144
    28  H    7.410689   6.133840   6.714497   6.883043   5.011565
    29  H   11.514292  10.215550  10.467817  10.574612   8.222745
    30  H   10.653300   9.600271   9.134137   9.387860   6.602097
    31  O    8.802019   8.095567   6.801686   7.071723   4.307501
    32  H    9.278953   8.723436   7.133720   7.555878   4.568872
    33  H    9.067610   8.285904   7.114560   7.159494   4.848828
    34  C    7.458298   7.773152   6.356274   7.949794   5.095382
    35  H    7.601640   7.739678   6.749834   8.235952   5.482473
    36  H    6.439711   6.882190   5.394418   7.024847   4.495988
    37  H    8.154858   8.624058   7.115310   8.771563   6.033345
    38  C    8.026006   8.205478   6.507773   8.040644   4.664757
    39  H    8.116259   8.462107   6.398353   7.992261   4.644298
    40  H    9.075468   9.185629   7.585815   9.086675   5.616912
    41  C    7.431019   7.331744   5.825707   7.163304   3.589764
    42  H    7.620092   7.329647   6.280349   7.500797   4.109810
    43  H    6.364188   6.313528   4.730359   6.085536   2.621097
    44  C    8.256023   8.042153   6.365206   7.538074   3.737280
    45  O    8.082316   7.659118   6.151537   7.066177   3.363432
    46  N    9.408710   9.303682   7.414054   8.647159   4.839631
    47  H   10.075973   9.910079   7.978666   9.101722   5.321624
    48  H    9.741333   9.769500   7.812092   9.174432   5.418395
    49  Zn   7.547413   6.750675   5.839554   6.286214   3.266498
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556959   0.000000
    23  H    5.721444   4.272873   0.000000
    24  H    6.485063   5.116465   1.784479   0.000000
    25  H    7.405255   6.000815   1.768134   1.766978   0.000000
    26  H    8.195800   6.205576   3.093259   2.534548   2.489573
    27  H    7.616386   5.542714   2.535898   3.093627   2.489504
    28  H    4.724926   2.901089   2.769350   2.672252   4.024014
    29  H    8.317545   5.850083   4.712609   4.766987   4.998001
    30  H    7.631897   5.178663   5.953584   5.987348   6.766368
    31  O    6.165142   4.349590   7.359893   7.587572   8.700574
    32  H    6.942191   5.268823   8.225937   8.331782   9.504997
    33  H    6.151493   4.323463   7.524571   7.965529   8.935004
    34  C    8.352304   8.177681   9.282601   8.168889   9.932943
    35  H    8.317764   8.046733   8.651953   7.410109   9.157794
    36  H    7.656856   7.779204   9.178699   8.206796   9.965832
    37  H    9.357855   9.262237  10.316208   9.141258  10.897307
    38  C    8.322215   7.792836   9.194698   8.176874   9.923160
    39  H    8.595073   8.189385  10.002110   9.096113  10.836786
    40  H    9.204225   8.461329   9.538792   8.401057  10.115616
    41  C    7.079644   6.315671   7.861682   6.995827   8.715170
    42  H    7.040985   6.113754   7.076987   6.064850   7.791726
    43  H    6.170885   5.704476   7.628472   6.924632   8.641559
    44  C    7.322012   6.182164   8.055842   7.370547   8.984545
    45  O    6.549690   5.150743   7.322167   6.883077   8.392532
    46  N    8.587879   7.397125   9.230874   8.492146  10.073480
    47  H    8.968657   7.606514   9.561213   8.931045  10.427561
    48  H    9.284888   8.237502   9.911989   9.042464  10.667900
    49  Zn   5.116344   3.303738   5.843883   5.819403   7.143140
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760758   0.000000
    28  H    3.783206   3.853870   0.000000
    29  H    2.930277   2.843148   4.221624   0.000000
    30  H    4.967225   4.929061   4.250081   2.556774   0.000000
    31  O    7.582889   7.360783   5.020479   5.743478   3.410724
    32  H    8.256554   8.153774   5.793849   6.333055   3.856938
    33  H    7.907294   7.471574   5.418835   5.936467   3.716046
    34  C    9.402297  10.374250   6.967799   9.759813   8.619349
    35  H    8.683463   9.753054   6.515737   9.311168   8.443199
    36  H    9.655271  10.485398   6.889987  10.039535   8.861490
    37  H   10.345403  11.385618   8.042619  10.728543   9.576448
    38  C    9.070498   9.988252   6.654610   8.987287   7.573669
    39  H    9.976772  10.800937   7.381907   9.684964   8.049892
    40  H    9.056201  10.109245   7.051744   8.944486   7.603036
    41  C    7.853925   8.626610   5.226288   7.637720   6.191851
    42  H    6.921553   7.814534   4.560214   6.973346   5.848626
    43  H    8.050908   8.658346   5.007667   7.907165   6.458313
    44  C    7.822000   8.465009   5.317647   7.042632   5.224201
    45  O    7.234124   7.650250   4.573279   6.186956   4.210217
    46  N    8.698447   9.414144   6.522843   7.699004   5.749484
    47  H    8.905230   9.531348   6.876809   7.577945   5.448409
    48  H    9.311855  10.149854   7.235710   8.488027   6.656719
    49  Zn   6.232292   6.257553   3.223354   5.127116   3.337991
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976921   0.000000
    33  H    0.976475   1.615369   0.000000
    34  C    7.775343   7.707686   8.674822   0.000000
    35  H    7.997891   8.027197   8.893931   1.096781   0.000000
    36  H    7.711478   7.703324   8.553364   1.097129   1.777573
    37  H    8.717862   8.577646   9.628262   1.094970   1.768696
    38  C    6.649155   6.460374   7.586463   1.543378   2.196311
    39  H    6.710783   6.405576   7.623868   2.165608   3.088707
    40  H    7.052524   6.804425   8.018775   2.161980   2.526663
    41  C    5.282950   5.229210   6.209855   2.554069   2.819011
    42  H    5.528017   5.609280   6.440562   2.810810   2.630074
    43  H    5.152754   5.203667   6.005282   2.749860   3.088364
    44  C    4.145466   3.929315   5.111263   3.951684   4.273580
    45  O    2.904718   2.838355   3.867408   4.998442   5.222608
    46  N    4.734412   4.262224   5.689668   4.422840   4.866038
    47  H    4.401585   3.782598   5.313421   5.436414   5.871314
    48  H    5.739569   5.250176   6.691993   4.019084   4.539948
    49  Zn   2.068815   2.686122   2.782441   6.292541   6.332572
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.768393   0.000000
    38  C    2.194797   2.182761   0.000000
    39  H    2.521543   2.499737   1.099343   0.000000
    40  H    3.085158   2.488524   1.100037   1.776716   0.000000
    41  C    2.826229   3.505963   1.546489   2.181168   2.184227
    42  H    3.198394   3.805665   2.179531   3.087767   2.509108
    43  H    2.573897   3.766153   2.179537   2.559750   3.088272
    44  C    4.240185   4.779057   2.612509   2.848059   2.909449
    45  O    5.125765   5.915672   3.805453   4.030220   4.166726
    46  N    4.886774   5.015304   2.894784   2.863921   2.834114
    47  H    5.876775   6.006674   3.905167   3.790448   3.787489
    48  H    4.619144   4.421720   2.492783   2.367257   2.207523
    49  Zn   6.217374   7.324129   5.400357   5.729583   5.870826
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.100950   0.000000
    43  H    1.098647   1.755808   0.000000
    44  C    1.518941   2.119892   2.118768   0.000000
    45  O    2.454894   2.784000   2.649508   1.293950   0.000000
    46  N    2.470332   3.105683   3.229338   1.340446   2.273000
    47  H    3.406683   3.972529   4.079910   2.053533   2.504340
    48  H    2.651979   3.316003   3.509785   2.058053   3.197988
    49  Zn   3.879633   3.867349   3.679359   3.189396   1.980309
                   46         47         48         49
    46  N    0.000000
    47  H    1.015214   0.000000
    48  H    1.013807   1.739437   0.000000
    49  Zn   4.245433   4.342940   5.170501   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.255385   -4.466239    1.150639
      2          6           0        3.292819   -3.792239   -0.247338
      3          6           0        2.068833   -2.968768   -0.533365
      4          6           0        1.884907   -1.609602   -0.727228
      5          7           0        0.779409   -3.517124   -0.614379
      6          6           0       -0.126052   -2.524564   -0.842797
      7          7           0        0.514632   -1.338458   -0.914873
      8          6           0       -4.313374   -1.597845    2.849183
      9          6           0       -4.919377   -0.476008    1.979461
     10          6           0       -3.960575    0.055458    0.947679
     11          6           0       -2.630394   -0.224045    0.681178
     12          7           0       -4.317713    1.023729   -0.005199
     13          6           0       -3.245278    1.302772   -0.799182
     14          7           0       -2.191499    0.555871   -0.410068
     15          1           0        3.159607   -3.722307    1.949937
     16          1           0        4.181903   -5.025366    1.316799
     17          1           0        2.424376   -5.177817    1.242055
     18          1           0        4.169993   -3.140197   -0.317864
     19          1           0        3.415025   -4.561073   -1.022902
     20          1           0        2.634795   -0.836307   -0.759412
     21          1           0        0.558769   -4.502900   -0.519843
     22          1           0       -1.187013   -2.685188   -0.951360
     23          1           0       -4.017867   -2.462153    2.241439
     24          1           0       -3.439831   -1.244244    3.410601
     25          1           0       -5.053998   -1.943519    3.577010
     26          1           0       -5.248166    0.349566    2.627254
     27          1           0       -5.821095   -0.852260    1.475023
     28          1           0       -1.977454   -0.906273    1.199683
     29          1           0       -5.235590    1.448686   -0.089049
     30          1           0       -3.258878    2.015249   -1.608493
     31          8           0       -0.428715    0.963210   -3.194820
     32          1           0        0.070140    1.731030   -3.535365
     33          1           0       -0.815278    0.435861   -3.920063
     34          6           0        3.955469    2.212095    3.104004
     35          1           0        3.174043    2.067038    3.859821
     36          1           0        4.364623    1.228918    2.840095
     37          1           0        4.760887    2.791379    3.567350
     38          6           0        3.409218    2.944847    1.860340
     39          1           0        4.229639    3.088890    1.142902
     40          1           0        3.053436    3.939392    2.167554
     41          6           0        2.260633    2.151942    1.194245
     42          1           0        1.420891    2.053002    1.899323
     43          1           0        2.592990    1.127836    0.975680
     44          6           0        1.691624    2.718465   -0.095121
     45          8           0        0.878959    2.031539   -0.831338
     46          7           0        2.032902    3.957402   -0.476381
     47          1           0        1.649688    4.362709   -1.324633
     48          1           0        2.676471    4.517943    0.070810
     49         30           0       -0.318373    0.493886   -1.182966
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1987076      0.1566572      0.1207221
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.6619739665 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12332 LenP2D=   47322.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999998    0.001955    0.000295    0.000516 Ang=   0.23 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09216691     A.U. after    9 cycles
            NFock=  9  Conv=0.64D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12332 LenP2D=   47322.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000006355    0.000003084    0.000037113
      3        6           0.000096802    0.000067448    0.000051388
      4        6           0.000003851    0.000078539   -0.000153314
      5        7          -0.000053518    0.000017358   -0.000060161
      6        6           0.000044084   -0.000042659    0.000064870
      7        7          -0.000049188   -0.000055041    0.000014125
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000014318   -0.000040656    0.000012879
     10        6           0.000014139   -0.000029315   -0.000005627
     11        6          -0.000038901    0.000073313   -0.000002676
     12        7          -0.000035549    0.000009116    0.000064197
     13        6           0.000008854   -0.000048866    0.000046143
     14        7           0.000039555   -0.000010926   -0.000159186
     15        1          -0.000017730   -0.000012323    0.000019422
     16        1          -0.000003992    0.000018993    0.000023305
     17        1          -0.000010811    0.000009525    0.000030440
     18        1          -0.000029190    0.000002279   -0.000014240
     19        1           0.000001778   -0.000008882   -0.000029716
     20        1           0.000006597   -0.000030631    0.000061881
     21        1          -0.000004900   -0.000009631    0.000021208
     22        1          -0.000004100   -0.000005928    0.000002478
     23        1           0.000002329   -0.000009564   -0.000002415
     24        1          -0.000031579   -0.000025944    0.000009703
     25        1           0.000001591   -0.000019387   -0.000030038
     26        1          -0.000002919   -0.000001209   -0.000009974
     27        1          -0.000000681    0.000015602   -0.000016141
     28        1           0.000011150   -0.000008448    0.000005530
     29        1          -0.000003564   -0.000012846   -0.000004590
     30        1          -0.000000066    0.000013209   -0.000009558
     31        8           0.000017508    0.000137166    0.000022693
     32        1           0.000011021   -0.000012284    0.000006194
     33        1          -0.000040061    0.000010229   -0.000006779
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000338124    0.000064192    0.000303343
     36        1          -0.000179631    0.000318311   -0.000058367
     37        1           0.000044996   -0.000065456   -0.000012831
     38        6           0.000024253    0.000068889    0.000078851
     39        1          -0.000207473   -0.000083685   -0.000198487
     40        1           0.000114091   -0.000230541    0.000083834
     41        6          -0.000154983    0.000166322   -0.000118803
     42        1           0.000094925    0.000025751   -0.000023009
     43        1           0.000004884    0.000109534   -0.000026105
     44        6           0.000394142    0.000097805    0.000005684
     45        8          -0.000075559   -0.000088960    0.000185276
     46        7          -0.000020306   -0.000130419   -0.000045644
     47        1          -0.000011364    0.000015198   -0.000011611
     48        1          -0.000033931    0.000006498   -0.000012838
     49       30          -0.000067634   -0.000088952    0.000009089
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000394142 RMS     0.000083109

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000458014 RMS     0.000064150
 Search for a local minimum.
 Step number 102 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102
 DE= -2.12D-05 DEPred=-2.59D-05 R= 8.19D-01
 TightC=F SS=  1.41D+00  RLast= 1.00D-01 DXNew= 1.0607D+00 3.0021D-01
 Trust test= 8.19D-01 RLast= 1.00D-01 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1  0
 ITU= -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0  0
 ITU= -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1  0
 ITU=  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00059   0.00067   0.00164   0.00185   0.00232
     Eigenvalues ---    0.00242   0.00257   0.00340   0.00392   0.00597
     Eigenvalues ---    0.00757   0.00910   0.01257   0.01393   0.01545
     Eigenvalues ---    0.01712   0.01907   0.01931   0.02029   0.02044
     Eigenvalues ---    0.02256   0.02292   0.02411   0.02489   0.03053
     Eigenvalues ---    0.03198   0.03492   0.03679   0.03709   0.03976
     Eigenvalues ---    0.04076   0.04128   0.04318   0.04455   0.04600
     Eigenvalues ---    0.04731   0.04908   0.05279   0.05331   0.05339
     Eigenvalues ---    0.05372   0.05447   0.05481   0.05548   0.05585
     Eigenvalues ---    0.05843   0.06481   0.08512   0.09520   0.09552
     Eigenvalues ---    0.10109   0.10474   0.11147   0.11639   0.12643
     Eigenvalues ---    0.12860   0.13042   0.13315   0.13877   0.14241
     Eigenvalues ---    0.15241   0.15397   0.15720   0.15783   0.15853
     Eigenvalues ---    0.15940   0.15992   0.15995   0.15999   0.16010
     Eigenvalues ---    0.16024   0.16031   0.16067   0.16080   0.16086
     Eigenvalues ---    0.16145   0.16250   0.16382   0.16413   0.16594
     Eigenvalues ---    0.18525   0.20549   0.21411   0.22372   0.22537
     Eigenvalues ---    0.23271   0.23582   0.23891   0.24104   0.24893
     Eigenvalues ---    0.25121   0.25522   0.26034   0.27051   0.27767
     Eigenvalues ---    0.28052   0.29045   0.31734   0.32376   0.32543
     Eigenvalues ---    0.32794   0.33497   0.33664   0.33807   0.33929
     Eigenvalues ---    0.33982   0.33991   0.34026   0.34077   0.34134
     Eigenvalues ---    0.34172   0.34184   0.34275   0.34472   0.35167
     Eigenvalues ---    0.36230   0.36329   0.36437   0.36746   0.39068
     Eigenvalues ---    0.39511   0.40251   0.42690   0.43130   0.44887
     Eigenvalues ---    0.45137   0.45142   0.45315   0.45604   0.46929
     Eigenvalues ---    0.50743   0.51019   0.51506   0.51910   0.53381
     Eigenvalues ---    0.53859   0.56383   0.700541000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   102  101  100   99   98
 RFO step:  Lambda=-2.66745544D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    0.87830    0.15971    0.09926   -0.16438    0.02711
 Iteration  1 RMS(Cart)=  0.01364834 RMS(Int)=  0.00008800
 Iteration  2 RMS(Cart)=  0.00013008 RMS(Int)=  0.00000667
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000667
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624  -0.00002   0.00001   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00004   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363   0.00006   0.00000   0.00000   0.00000   3.45363
    X8        7.77057  -0.00001   0.00001   0.00000   0.00000   7.77057
    Y8        4.32164  -0.00009   0.00001   0.00000   0.00000   4.32164
    Z8        4.84353   0.00001   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842   0.00025  -0.00001   0.00000   0.00000  -5.43842
   Y34       -6.71208   0.00031  -0.00001   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00008   0.00000   0.00000   0.00000   4.72043
    R1        2.93365   0.00001   0.00018  -0.00003   0.00015   2.93380
    R2        2.07137   0.00001   0.00005   0.00001   0.00006   2.07143
    R3        2.06894   0.00001  -0.00004   0.00008   0.00004   2.06898
    R4        2.07464   0.00001   0.00006  -0.00014  -0.00007   2.07457
    R5        2.83966   0.00003   0.00005  -0.00002   0.00002   2.83968
    R6        2.06972   0.00002   0.00000   0.00003   0.00003   2.06975
    R7        2.07658   0.00001   0.00004  -0.00008  -0.00004   2.07654
    R8        2.61763   0.00002   0.00008   0.00001   0.00008   2.61771
    R9        2.65227  -0.00005  -0.00002  -0.00004  -0.00006   2.65221
   R10        2.66336  -0.00004  -0.00010   0.00007  -0.00003   2.66333
   R11        2.03648   0.00001   0.00001   0.00002   0.00003   2.03652
   R12        2.57531   0.00002   0.00006  -0.00008  -0.00003   2.57528
   R13        1.91728   0.00000   0.00003  -0.00003  -0.00001   1.91727
   R14        2.55114   0.00000   0.00011  -0.00007   0.00004   2.55119
   R15        2.03812  -0.00001   0.00000  -0.00002  -0.00002   2.03811
   R16        3.83724   0.00000   0.00028   0.00040   0.00068   3.83792
   R17        2.91666   0.00000  -0.00003   0.00016   0.00014   2.91680
   R18        2.07328  -0.00001   0.00007  -0.00011  -0.00004   2.07325
   R19        2.07294   0.00004  -0.00007   0.00013   0.00005   2.07299
   R20        2.06815  -0.00003   0.00006  -0.00011  -0.00004   2.06811
   R21        2.84486  -0.00003  -0.00004  -0.00007  -0.00011   2.84475
   R22        2.07811   0.00000   0.00001  -0.00004  -0.00003   2.07808
   R23        2.07794   0.00002   0.00001  -0.00003  -0.00002   2.07792
   R24        2.61748   0.00000  -0.00011   0.00002  -0.00009   2.61738
   R25        2.65443  -0.00005   0.00009  -0.00024  -0.00015   2.65428
   R26        2.66694   0.00002   0.00002  -0.00014  -0.00013   2.66681
   R27        2.03584  -0.00001   0.00002  -0.00004  -0.00002   2.03581
   R28        2.57613  -0.00002  -0.00003   0.00007   0.00005   2.57618
   R29        1.91797   0.00000   0.00000   0.00000   0.00000   1.91797
   R30        2.54919  -0.00002   0.00004  -0.00003   0.00001   2.54919
   R31        2.03775   0.00000   0.00002  -0.00001   0.00001   2.03775
   R32        3.83098  -0.00004  -0.00003   0.00007   0.00004   3.83102
   R33        1.84611   0.00000  -0.00001   0.00001   0.00000   1.84612
   R34        1.84527   0.00001   0.00001  -0.00002  -0.00001   1.84526
   R35        3.90949  -0.00003   0.00004   0.00004   0.00007   3.90957
   R36        2.07262   0.00046   0.00065   0.00114   0.00178   2.07440
   R37        2.07327   0.00036   0.00058   0.00094   0.00152   2.07479
   R38        2.06919   0.00002   0.00053  -0.00012   0.00042   2.06961
   R39        2.91656   0.00015   0.00011   0.00001   0.00012   2.91668
   R40        2.07746   0.00030   0.00070   0.00060   0.00130   2.07875
   R41        2.07877   0.00026   0.00020   0.00102   0.00122   2.07999
   R42        2.92244   0.00028  -0.00002   0.00137   0.00136   2.92380
   R43        2.08049   0.00006  -0.00003   0.00014   0.00010   2.08060
   R44        2.07614   0.00009   0.00022   0.00061   0.00083   2.07697
   R45        2.87038   0.00002  -0.00016  -0.00004  -0.00020   2.87019
   R46        2.44521  -0.00017   0.00002  -0.00017  -0.00015   2.44506
   R47        2.53308   0.00013  -0.00005   0.00014   0.00009   2.53317
   R48        3.74224   0.00000  -0.00020   0.00031   0.00012   3.74236
   R49        1.91848   0.00000   0.00001   0.00000   0.00001   1.91849
   R50        1.91582   0.00000   0.00002   0.00004   0.00006   1.91587
    A1        1.94347   0.00000   0.00004  -0.00028  -0.00024   1.94323
    A2        1.91557   0.00002  -0.00001   0.00004   0.00003   1.91560
    A3        1.95480   0.00004  -0.00011   0.00027   0.00016   1.95497
    A4        1.88586  -0.00002  -0.00007  -0.00008  -0.00015   1.88572
    A5        1.88919  -0.00001   0.00009  -0.00006   0.00004   1.88922
    A6        1.87227  -0.00003   0.00006   0.00010   0.00016   1.87242
    A7        1.97109   0.00004  -0.00002  -0.00017  -0.00021   1.97088
    A8        1.91322  -0.00003  -0.00001  -0.00006  -0.00007   1.91315
    A9        1.91185   0.00003  -0.00008   0.00008   0.00001   1.91186
   A10        1.89004   0.00001  -0.00009   0.00057   0.00049   1.89054
   A11        1.91734  -0.00004   0.00003  -0.00025  -0.00021   1.91714
   A12        1.85669  -0.00001   0.00017  -0.00017   0.00000   1.85669
   A13        2.30838  -0.00004  -0.00008   0.00022   0.00014   2.30852
   A14        2.14742   0.00003   0.00006  -0.00017  -0.00012   2.14730
   A15        1.82688   0.00001   0.00001  -0.00006  -0.00004   1.82684
   A16        1.91399   0.00001   0.00003   0.00007   0.00009   1.91408
   A17        2.23429  -0.00001  -0.00003  -0.00002  -0.00006   2.23423
   A18        2.13473   0.00000   0.00000  -0.00002  -0.00002   2.13471
   A19        1.91295  -0.00002  -0.00003   0.00001  -0.00002   1.91293
   A20        2.18220   0.00000  -0.00002   0.00002   0.00000   2.18220
   A21        2.18803   0.00002   0.00005  -0.00003   0.00002   2.18804
   A22        1.91085   0.00002   0.00000   0.00010   0.00011   1.91095
   A23        2.16759   0.00000  -0.00002   0.00001   0.00000   2.16759
   A24        2.20473  -0.00001   0.00001  -0.00011  -0.00010   2.20463
   A25        1.86009  -0.00002  -0.00001  -0.00012  -0.00013   1.85995
   A26        2.20189   0.00010   0.00065   0.00044   0.00109   2.20298
   A27        2.22079  -0.00009  -0.00067  -0.00031  -0.00098   2.21981
   A28        1.94573   0.00000   0.00004  -0.00005  -0.00001   1.94572
   A29        1.94633   0.00000   0.00007   0.00001   0.00008   1.94641
   A30        1.91624  -0.00003   0.00000  -0.00014  -0.00015   1.91610
   A31        1.89965   0.00000  -0.00001   0.00008   0.00008   1.89973
   A32        1.87742   0.00002  -0.00014   0.00027   0.00013   1.87755
   A33        1.87586   0.00002   0.00003  -0.00016  -0.00013   1.87573
   A34        1.97441  -0.00001  -0.00002  -0.00037  -0.00040   1.97400
   A35        1.90829   0.00003  -0.00001   0.00010   0.00010   1.90838
   A36        1.90898  -0.00001   0.00004   0.00007   0.00011   1.90909
   A37        1.90617   0.00000   0.00010  -0.00010   0.00000   1.90617
   A38        1.90569   0.00000  -0.00011   0.00029   0.00018   1.90587
   A39        1.85661   0.00000   0.00000   0.00003   0.00003   1.85664
   A40        2.30806   0.00002   0.00012  -0.00057  -0.00046   2.30760
   A41        2.14880  -0.00003  -0.00010   0.00048   0.00039   2.14920
   A42        1.82632   0.00001  -0.00002   0.00009   0.00007   1.82639
   A43        1.91337  -0.00002   0.00004  -0.00003   0.00001   1.91338
   A44        2.23601   0.00000  -0.00002  -0.00003  -0.00006   2.23595
   A45        2.13368   0.00002  -0.00002   0.00006   0.00004   2.13372
   A46        1.91366   0.00002   0.00001  -0.00006  -0.00006   1.91360
   A47        2.18291   0.00000  -0.00006   0.00012   0.00006   2.18297
   A48        2.18661  -0.00002   0.00005  -0.00005   0.00000   2.18661
   A49        1.91049  -0.00001  -0.00002   0.00002  -0.00001   1.91049
   A50        2.16814   0.00001   0.00003  -0.00006  -0.00004   2.16811
   A51        2.20455   0.00000   0.00000   0.00005   0.00004   2.20459
   A52        1.86093   0.00001  -0.00001  -0.00001  -0.00002   1.86092
   A53        2.17152  -0.00004   0.00039  -0.00078  -0.00041   2.17111
   A54        2.25072   0.00004  -0.00037   0.00078   0.00042   2.25114
   A55        1.94734   0.00000   0.00007  -0.00023  -0.00015   1.94718
   A56        2.08295  -0.00001  -0.00009  -0.00005  -0.00014   2.08281
   A57        2.24064   0.00001  -0.00012   0.00038   0.00026   2.24091
   A58        1.88909   0.00003   0.00000   0.00009   0.00010   1.88919
   A59        1.87804   0.00001  -0.00049   0.00053   0.00003   1.87807
   A60        1.94542   0.00000  -0.00010  -0.00036  -0.00046   1.94496
   A61        1.87713   0.00008  -0.00002   0.00056   0.00054   1.87767
   A62        1.94295  -0.00005   0.00050  -0.00048   0.00002   1.94297
   A63        1.92853  -0.00006   0.00008  -0.00027  -0.00019   1.92833
   A64        1.90070   0.00001   0.00014   0.00063   0.00076   1.90146
   A65        1.89512  -0.00006   0.00105  -0.00121  -0.00016   1.89496
   A66        1.94606   0.00003  -0.00020  -0.00037  -0.00057   1.94549
   A67        1.88091   0.00000  -0.00009   0.00098   0.00089   1.88180
   A68        1.91810  -0.00002  -0.00031   0.00012  -0.00020   1.91790
   A69        1.92157   0.00004  -0.00055  -0.00010  -0.00066   1.92091
   A70        1.91424   0.00003  -0.00013   0.00035   0.00023   1.91447
   A71        1.91658   0.00005  -0.00135   0.00050  -0.00086   1.91572
   A72        2.04049   0.00004  -0.00065   0.00089   0.00023   2.04071
   A73        1.84874  -0.00001   0.00096  -0.00033   0.00063   1.84937
   A74        1.86651  -0.00007   0.00113  -0.00097   0.00016   1.86667
   A75        1.86724  -0.00005   0.00028  -0.00059  -0.00033   1.86691
   A76        2.11793  -0.00012  -0.00027  -0.00068  -0.00095   2.11698
   A77        2.08379   0.00006   0.00021   0.00046   0.00066   2.08446
   A78        2.08145   0.00007   0.00007   0.00023   0.00030   2.08175
   A79        2.10662  -0.00001   0.00011  -0.00032  -0.00021   2.10640
   A80        2.11664   0.00001   0.00010   0.00003   0.00013   2.11677
   A81        2.05992   0.00001  -0.00021   0.00030   0.00009   2.06001
   A82        1.93509   0.00003   0.00008  -0.00053  -0.00047   1.93462
   A83        1.93369  -0.00009  -0.00049  -0.00182  -0.00229   1.93140
   A84        2.01439   0.00004  -0.00047   0.00346   0.00299   2.01738
   A85        1.89077  -0.00002   0.00007   0.00256   0.00264   1.89341
   A86        2.05693  -0.00007   0.00045  -0.00377  -0.00329   2.05363
   A87        1.59957   0.00011   0.00034   0.00029   0.00062   1.60019
   A88        2.85260   0.00003   0.00023  -0.00020   0.00003   2.85263
   A89        3.60989   0.00001  -0.00109  -0.00092  -0.00201   3.60788
    D1       -1.02372  -0.00002   0.00059  -0.00445  -0.00386  -1.02758
    D2        1.08532   0.00000   0.00046  -0.00387  -0.00342   1.08190
    D3        3.11641  -0.00001   0.00062  -0.00407  -0.00345   3.11296
    D4       -3.11111  -0.00001   0.00066  -0.00420  -0.00354  -3.11465
    D5       -1.00207   0.00000   0.00053  -0.00363  -0.00310  -1.00517
    D6        1.02902  -0.00001   0.00069  -0.00382  -0.00314   1.02589
    D7        1.09448  -0.00001   0.00066  -0.00453  -0.00386   1.09062
    D8       -3.07966   0.00001   0.00054  -0.00396  -0.00342  -3.08308
    D9       -1.04857   0.00000   0.00069  -0.00415  -0.00346  -1.05203
   D10        2.00505  -0.00003  -0.00110  -0.01141  -0.01251   1.99254
   D11       -1.09700  -0.00004  -0.00066  -0.01102  -0.01168  -1.10868
   D12       -0.11712  -0.00002  -0.00102  -0.01162  -0.01264  -0.12976
   D13        3.06401  -0.00003  -0.00057  -0.01123  -0.01180   3.05221
   D14       -2.13814   0.00001  -0.00119  -0.01160  -0.01280  -2.15094
   D15        1.04299   0.00000  -0.00075  -0.01122  -0.01196   1.03103
   D16       -3.10232   0.00000   0.00027   0.00045   0.00073  -3.10159
   D17        0.05942  -0.00004   0.00092  -0.00091   0.00001   0.05943
   D18        0.00501   0.00001  -0.00011   0.00011   0.00000   0.00501
   D19       -3.11644  -0.00003   0.00054  -0.00125  -0.00072  -3.11716
   D20        3.10889   0.00000  -0.00050   0.00010  -0.00041   3.10848
   D21       -0.03586   0.00001  -0.00073  -0.00009  -0.00083  -0.03669
   D22       -0.00246  -0.00001  -0.00016   0.00039   0.00023  -0.00223
   D23        3.13598   0.00001  -0.00039   0.00020  -0.00019   3.13579
   D24       -0.00579   0.00000   0.00034  -0.00056  -0.00022  -0.00602
   D25        3.10634  -0.00001  -0.00115  -0.00002  -0.00119   3.10515
   D26        3.11702   0.00003  -0.00027   0.00071   0.00044   3.11747
   D27       -0.05403   0.00002  -0.00176   0.00125  -0.00052  -0.05455
   D28       -0.00111   0.00001   0.00038  -0.00076  -0.00038  -0.00149
   D29        3.13527   0.00001  -0.00016  -0.00048  -0.00063   3.13463
   D30       -3.13953  -0.00001   0.00062  -0.00057   0.00004  -3.13949
   D31       -0.00316  -0.00001   0.00008  -0.00029  -0.00021  -0.00337
   D32        0.00416   0.00000  -0.00044   0.00080   0.00037   0.00452
   D33       -3.10755   0.00000   0.00105   0.00023   0.00129  -3.10626
   D34       -3.13208   0.00000   0.00011   0.00051   0.00063  -3.13145
   D35        0.03940   0.00000   0.00161  -0.00006   0.00155   0.04095
   D36       -2.59179  -0.00006   0.00016  -0.00681  -0.00664  -2.59843
   D37        1.59137   0.00001   0.00033  -0.00847  -0.00813   1.58323
   D38       -0.19562  -0.00009   0.00044  -0.00949  -0.00904  -0.20466
   D39        0.51433  -0.00006  -0.00163  -0.00615  -0.00777   0.50655
   D40       -1.58570   0.00001  -0.00145  -0.00781  -0.00926  -1.59496
   D41        2.91050  -0.00009  -0.00135  -0.00883  -0.01017   2.90032
   D42       -1.06194   0.00001   0.00001  -0.00042  -0.00041  -1.06235
   D43        3.09287   0.00000  -0.00009  -0.00012  -0.00021   3.09266
   D44        1.06632  -0.00001  -0.00011  -0.00025  -0.00037   1.06595
   D45        1.06536   0.00001   0.00008  -0.00034  -0.00026   1.06509
   D46       -1.06301   0.00000  -0.00003  -0.00004  -0.00006  -1.06308
   D47       -3.08957  -0.00001  -0.00005  -0.00017  -0.00022  -3.08979
   D48       -3.14066   0.00001   0.00016  -0.00064  -0.00047  -3.14114
   D49        1.01415   0.00000   0.00006  -0.00033  -0.00027   1.01388
   D50       -1.01241  -0.00001   0.00004  -0.00047  -0.00043  -1.01284
   D51       -0.06600  -0.00003  -0.00018  -0.00604  -0.00622  -0.07222
   D52        3.07500  -0.00004  -0.00046  -0.00568  -0.00615   3.06885
   D53        2.06356   0.00000  -0.00013  -0.00623  -0.00637   2.05719
   D54       -1.07862  -0.00001  -0.00042  -0.00588  -0.00630  -1.08492
   D55       -2.19610   0.00000  -0.00014  -0.00609  -0.00622  -2.20232
   D56        0.94490  -0.00001  -0.00042  -0.00573  -0.00615   0.93875
   D57        3.13962  -0.00002  -0.00028   0.00056   0.00028   3.13990
   D58       -0.01856  -0.00002  -0.00030   0.00034   0.00003  -0.01853
   D59       -0.00146  -0.00001  -0.00003   0.00025   0.00022  -0.00124
   D60        3.12355  -0.00001  -0.00006   0.00003  -0.00003   3.12352
   D61       -3.14082   0.00003   0.00026  -0.00038  -0.00012  -3.14094
   D62       -0.00074   0.00001   0.00030  -0.00048  -0.00018  -0.00091
   D63        0.00032   0.00002   0.00004  -0.00011  -0.00007   0.00025
   D64        3.14040   0.00000   0.00008  -0.00021  -0.00012   3.14028
   D65        0.00208   0.00000   0.00001  -0.00030  -0.00029   0.00179
   D66       -3.13551   0.00000  -0.00148   0.00255   0.00107  -3.13444
   D67       -3.12408   0.00000   0.00003  -0.00009  -0.00006  -3.12414
   D68        0.02151  -0.00001  -0.00145   0.00276   0.00130   0.02282
   D69        0.00099  -0.00002  -0.00004  -0.00008  -0.00012   0.00087
   D70       -3.14021  -0.00002   0.00012  -0.00039  -0.00027  -3.14048
   D71       -3.13909   0.00000  -0.00008   0.00002  -0.00006  -3.13915
   D72        0.00289   0.00000   0.00008  -0.00029  -0.00021   0.00268
   D73       -0.00185   0.00001   0.00002   0.00023   0.00025  -0.00161
   D74        3.13550   0.00002   0.00160  -0.00280  -0.00121   3.13429
   D75        3.13933   0.00001  -0.00014   0.00055   0.00040   3.13974
   D76       -0.00650   0.00001   0.00144  -0.00248  -0.00105  -0.00755
   D77        0.50498  -0.00001   0.00256  -0.00087   0.00167   0.50665
   D78        2.63035  -0.00012   0.00205  -0.00179   0.00026   2.63061
   D79       -1.87110  -0.00003   0.00271  -0.00158   0.00113  -1.86997
   D80       -2.63169  -0.00002   0.00072   0.00264   0.00336  -2.62833
   D81       -0.50632  -0.00013   0.00021   0.00173   0.00194  -0.50437
   D82        1.27542  -0.00004   0.00088   0.00194   0.00281   1.27824
   D83       -2.04458  -0.00005  -0.00059  -0.00074  -0.00134  -2.04592
   D84        2.11238  -0.00001  -0.00044  -0.00062  -0.00104   2.11134
   D85        0.01575   0.00003  -0.00107   0.00275   0.00167   0.01741
   D86        0.91436  -0.00006  -0.00151  -0.00006  -0.00158   0.91278
   D87       -1.21187  -0.00002  -0.00136   0.00006  -0.00128  -1.21315
   D88        2.97468   0.00002  -0.00199   0.00343   0.00143   2.97611
   D89        3.11829  -0.00002  -0.00135  -0.00099  -0.00235   3.11595
   D90        1.07465   0.00001  -0.00189  -0.00184  -0.00374   1.07091
   D91       -1.04542  -0.00002  -0.00178  -0.00066  -0.00245  -1.04787
   D92       -1.05372  -0.00002  -0.00107  -0.00146  -0.00252  -1.05624
   D93       -3.09736   0.00001  -0.00161  -0.00230  -0.00391  -3.10127
   D94        1.06575  -0.00002  -0.00150  -0.00112  -0.00262   1.06313
   D95        1.03091   0.00001  -0.00072  -0.00124  -0.00196   1.02896
   D96       -1.01273   0.00004  -0.00126  -0.00209  -0.00335  -1.01607
   D97       -3.13280   0.00001  -0.00115  -0.00091  -0.00206  -3.13486
   D98        1.08095   0.00002  -0.00355  -0.00567  -0.00922   1.07173
   D99       -0.94384  -0.00002  -0.00387  -0.00576  -0.00963  -0.95347
   D100      -3.07449  -0.00002  -0.00261  -0.00604  -0.00865  -3.08314
   D101      -3.09291   0.00003  -0.00372  -0.00504  -0.00877  -3.10167
   D102       1.16549   0.00000  -0.00405  -0.00513  -0.00917   1.15632
   D103      -0.96516   0.00000  -0.00279  -0.00541  -0.00820  -0.97336
   D104      -1.02370   0.00004  -0.00437  -0.00383  -0.00820  -1.03190
   D105      -3.04849   0.00001  -0.00469  -0.00392  -0.00860  -3.05709
   D106       1.10404   0.00001  -0.00343  -0.00419  -0.00763   1.09642
   D107       2.95444  -0.00002   0.00026   0.01010   0.01036   2.96480
   D108      -0.19226   0.00005   0.00124   0.01253   0.01376  -0.17850
   D109      -1.17632   0.00000   0.00056   0.01039   0.01095  -1.16536
   D110       1.96017   0.00007   0.00153   0.01283   0.01435   1.97452
   D111       0.79833  -0.00007   0.00230   0.00929   0.01160   0.80993
   D112      -2.34838   0.00000   0.00327   0.01173   0.01500  -2.33338
   D113      -0.71410   0.00007   0.00145   0.01010   0.01158  -0.70252
   D114       1.47814   0.00010   0.00168   0.00927   0.01096   1.48910
   D115      -2.75922   0.00010   0.00200   0.01061   0.01264  -2.74659
   D116       2.50403  -0.00002   0.00118   0.01095   0.01212   2.51615
   D117      -1.58692   0.00001   0.00141   0.01011   0.01150  -1.57542
   D118       0.45890   0.00002   0.00173   0.01146   0.01318   0.47208
   D119      -3.11985  -0.00005  -0.00129  -0.00176  -0.00305  -3.12289
   D120       0.01903  -0.00001  -0.00279  -0.00004  -0.00282   0.01621
   D121       0.01675   0.00002  -0.00034   0.00062   0.00027   0.01702
   D122      -3.12756   0.00007  -0.00184   0.00234   0.00050  -3.12706
         Item               Value     Threshold  Converged?
 Maximum Force            0.000458     0.000450     NO 
 RMS     Force            0.000060     0.000300     YES
 Maximum Displacement     0.071671     0.001800     NO 
 RMS     Displacement     0.013658     0.001200     NO 
 Predicted change in Energy=-6.755110D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.060370    2.922772    0.323566
      3          6           0       -2.704315    2.506761   -0.172563
      4          6           0       -2.212359    1.297618   -0.636049
      5          7           0       -1.601288    3.374077   -0.202125
      6          6           0       -0.505861    2.705196   -0.660176
      7          7           0       -0.840795    1.426293   -0.933685
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.890306    1.525741    1.468886
     10          6           0        3.998161    0.949009    0.402297
     11          6           0        2.620816    0.911235    0.261278
     12          7           0        4.489910    0.289879   -0.736379
     13          6           0        3.448156   -0.118507   -1.515115
     14          7           0        2.285029    0.245566   -0.936912
     15          1           0       -3.722517    2.474063    2.453081
     16          1           0       -5.076857    3.574755    2.140087
     17          1           0       -3.419491    4.174202    2.031257
     18          1           0       -4.757452    2.094941    0.155116
     19          1           0       -4.432640    3.767537   -0.272486
     20          1           0       -2.750000    0.375534   -0.784691
     21          1           0       -1.620609    4.350446    0.073011
     22          1           0        0.468764    3.150457   -0.782877
     23          1           0        3.557737    3.136275    2.144718
     24          1           0        3.408715    1.628915    3.088232
     25          1           0        4.810275    2.682281    3.307266
     26          1           0        5.471159    0.715052    1.932211
     27          1           0        5.620410    2.202830    1.002417
     28          1           0        1.872765    1.296874    0.933802
     29          1           0        5.471883    0.142402   -0.946368
     30          1           0        3.559296   -0.649984   -2.446769
     31          8           0        0.409621   -0.119593   -3.657029
     32          1           0        0.085201   -0.920501   -4.112746
     33          1           0        0.578339    0.607852   -4.286195
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.089037   -3.326153    3.227163
     36          1           0       -3.553196   -2.687895    2.443647
     37          1           0       -3.454492   -4.398650    2.885174
     38          6           0       -2.286069   -3.889565    1.113054
     39          1           0       -3.107600   -4.133906    0.423526
     40          1           0       -1.651711   -4.783666    1.211433
     41          6           0       -1.457997   -2.710859    0.548430
     42          1           0       -0.612793   -2.495775    1.220428
     43          1           0       -2.071669   -1.799174    0.533296
     44          6           0       -0.882333   -2.880844   -0.846771
     45          8           0       -0.345304   -1.887169   -1.477890
     46          7           0       -0.929007   -4.083735   -1.436520
     47          1           0       -0.535512   -4.222658   -2.362011
     48          1           0       -1.353859   -4.880191   -0.974974
     49         30           0        0.388700   -0.051230   -1.589410
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552502   0.000000
     3  C    2.546700   1.502696   0.000000
     4  C    3.678522   2.641426   1.385232   0.000000
     5  N    3.190558   2.554821   1.403488   2.207574   0.000000
     6  C    4.381637   3.694539   2.260607   2.212237   1.362782
     7  N    4.641242   3.766403   2.284606   1.409373   2.215264
     8  C    8.270360   8.497499   7.348084   7.156169   6.439724
     9  C    9.135071   9.131159   7.831668   7.411521   6.953375
    10  C    8.518369   8.297099   6.905088   6.306366   6.131893
    11  C    7.270331   6.977708   5.575926   4.930930   4.909837
    12  N    9.424330   9.009045   7.549127   6.778349   6.848387
    13  C    8.905981   8.307111   6.822564   5.900814   6.278454
    14  N    7.570018   7.001452   5.530894   4.628589   5.042912
    15  H    1.096153   2.202343   2.816347   3.634188   3.515644
    16  H    1.094860   2.181301   3.481080   4.593216   4.195927
    17  H    1.097813   2.212015   2.854585   4.104439   2.988989
    18  H    2.179800   1.095264   2.119514   2.781935   3.424205
    19  H    2.181519   1.098859   2.141646   3.341006   2.859425
    20  H    4.140448   3.071437   2.217863   1.077678   3.263462
    21  H    3.182234   2.837863   2.152649   3.189466   1.014578
    22  H    5.231430   4.667881   3.294731   3.262360   2.161572
    23  H    7.628350   7.835671   6.706667   6.663883   5.672721
    24  H    7.760190   8.068747   6.983734   6.751037   6.242770
    25  H    9.016623   9.362086   8.283060   8.172174   7.341836
    26  H    9.880066   9.915231   8.630102   8.122302   7.851453
    27  H    9.780208   9.731220   8.412728   8.053337   7.414557
    28  H    6.329682   6.182073   4.861845   4.376377   4.204064
    29  H   10.421646  10.010347   8.546297   7.776786   7.812002
    30  H    9.592658   8.859947   7.373594   6.354831   6.918319
    31  O    7.862804   6.714309   5.360582   4.243771   5.309035
    32  H    8.388411   7.185914   5.920521   4.720832   6.048190
    33  H    8.136411   6.937318   5.594966   4.646218   5.392811
    34  C    6.993275   6.931614   6.623356   5.812268   7.542476
    35  H    7.061170   7.167014   6.779351   6.026514   7.542612
    36  H    6.048635   6.019265   5.877892   5.212167   6.896199
    37  H    7.802302   7.780240   7.589284   6.810975   8.566275
    38  C    7.447537   7.083739   6.537640   5.474638   7.413442
    39  H    7.632845   7.121409   6.679553   5.605855   7.683113
    40  H    8.465234   8.122753   7.494915   6.380402   8.279460
    41  C    6.681385   6.209726   5.412642   4.247345   6.132724
    42  H    6.778415   6.484658   5.598237   4.516077   6.120126
    43  H    5.631819   5.127932   4.409031   3.313198   5.246392
    44  C    7.453954   6.719491   5.727169   4.390093   6.329021
    45  O    7.192190   6.338966   5.155137   3.786484   5.557499
    46  N    8.666272   7.873657   6.941465   5.589875   7.589114
    47  H    9.311076   8.407979   7.401518   6.021977   7.969402
    48  H    9.068122   8.360480   7.552129   6.246376   8.294062
    49  Zn   6.539721   5.683167   4.256468   3.081201   4.197302
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350030   0.000000
     8  C    5.647041   6.123586   0.000000
     9  C    5.919683   6.215123   1.543504   0.000000
    10  C    4.949672   5.042632   2.544003   1.505375   0.000000
    11  C    3.720684   3.698104   3.068297   2.643202   1.385060
    12  N    5.549531   5.454061   3.875230   2.559465   1.404582
    13  C    4.933404   4.595604   4.781051   3.699677   2.262424
    14  N    3.730340   3.341393   4.444650   3.770169   2.285417
    15  H    4.482484   4.568624   7.837530   8.720589   8.132673
    16  H    5.430618   5.657578   9.288309  10.197712   9.605749
    17  H    4.229779   4.794951   7.782555   8.739756   8.250875
    18  H    4.371857   4.119803   9.192522   9.753421   8.833743
    19  H    4.086375   4.338197   9.123798   9.745529   8.915034
    20  H    3.237126   2.184344   7.870711   8.048345   6.875717
    21  H    2.118271   3.189391   6.581908   7.233217   6.576380
    22  H    1.078520   2.170352   5.021393   5.221128   4.325235
    23  H    4.956419   5.634509   1.097115   2.196886   2.830925
    24  H    5.525654   5.854503   1.096978   2.197280   2.832661
    25  H    6.633433   7.176195   1.094396   2.173392   3.478880
    26  H    6.812188   6.968499   2.171645   1.099671   2.136609
    27  H    6.367714   6.789600   2.172104   1.099588   2.136329
    28  H    3.190925   3.296615   2.940907   3.073149   2.218291
    29  H    6.510242   6.441928   4.331795   2.843467   2.154383
    30  H    5.565488   5.095209   5.833480   4.673085   3.296446
    31  O    4.218847   3.371929   7.628155   7.004189   5.522468
    32  H    5.041356   4.058490   8.430265   7.760654   6.260346
    33  H    4.326934   3.731369   7.887882   7.249589   5.813220
    34  C    7.399407   6.380284   9.107928   9.337346   8.481143
    35  H    7.348131   6.438673   8.390497   8.680072   7.956812
    36  H    6.928593   5.974115   9.138835   9.486708   8.626539
    37  H    8.469272   7.439426  10.102098  10.331502   9.502851
    38  C    7.057220   5.876760   9.010374   8.997362   7.962947
    39  H    7.397079   6.155993   9.895824   9.853471   8.736608
    40  H    7.803778   6.619872   9.221740   9.092464   8.089457
    41  C    5.630359   4.437750   7.749934   7.687455   6.571578
    42  H    5.531564   4.480492   6.855695   6.820441   5.813499
    43  H    4.915840   3.751096   7.684659   7.771711   6.664271
    44  C    5.601821   4.308215   7.954637   7.622574   6.328283
    45  O    4.667361   3.394217   7.322572   6.909636   5.517672
    46  N    6.846265   5.533627   9.055042   8.589063   7.279199
    47  H    7.133883   5.834720   9.393109   8.784040   7.412269
    48  H    7.639129   6.327455   9.683022   9.273511   8.032469
    49  Zn   3.043288   2.030938   6.047572   5.666080   4.242120
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207921   0.000000
    13  C    2.213692   1.363253   0.000000
    14  N    1.411215   2.214424   1.348975   0.000000
    15  H    6.890885   9.076743   8.595729   7.249059   0.000000
    16  H    8.359333  10.516059   9.983814   8.645739   1.773056
    17  H    7.089788   9.236146   8.841306   7.535633   1.777704
    18  H    7.473371   9.463969   8.661468   7.362693   2.548620
    19  H    7.628539   9.587554   8.874256   7.613988   3.099365
    20  H    5.497881   7.240577   6.260570   5.039006   3.979043
    21  H    5.463817   7.381175   6.941618   5.755345   3.688301
    22  H    3.276539   4.935047   4.483200   3.429423   5.338142
    23  H    3.062020   4.155916   4.898979   4.412757   7.316810
    24  H    3.021178   4.194001   4.924007   4.402057   7.209172
    25  H    4.148298   4.709276   5.740657   5.507040   8.577968
    26  H    3.309827   2.874890   4.083065   4.313201   9.374918
    27  H    3.348890   2.821492   4.055275   4.326273   9.458766
    28  H    1.077305   3.263892   3.237647   2.185128   5.916178
    29  H    3.190313   1.014947   2.118258   3.188537  10.076204
    30  H    3.263690   2.162133   1.078332   2.169202   9.316276
    31  O    4.615748   5.034543   3.717593   3.324084   7.818891
    32  H    5.377424   5.680346   4.324390   4.035453   8.314557
    33  H    4.994324   5.291757   4.054915   3.776472   8.209625
    34  C    7.426831   8.916524   8.240845   7.271488   6.085012
    35  H    6.995330   8.489281   7.964841   7.016349   6.075358
    36  H    7.472276   9.147199   8.443488   7.356511   5.164743
    37  H    8.484638   9.910170   9.237354   8.313795   6.891497
    38  C    6.917422   8.173252   7.349115   6.495892   6.659941
    39  H    7.635086   8.867774   7.928411   7.078914   6.939919
    40  H    7.182561   8.200874   7.430102   6.738433   7.648827
    41  C    5.462484   6.784744   5.920206   4.995691   5.969854
    42  H    4.794154   6.134047   5.442968   4.535023   5.990752
    43  H    5.425839   7.002180   6.122834   5.032225   4.967034
    44  C    5.280123   6.239124   5.179800   4.451376   6.901500
    45  O    4.433243   5.354314   4.185677   3.429267   6.773363
    46  N    6.358733   6.998811   5.906671   5.415024   8.120185
    47  H    6.572740   6.946980   5.781946   5.472786   8.842408
    48  H    7.132109   7.806163   6.784153   6.286202   8.452642
    49  Zn   3.055115   4.202849   3.061098   2.027290   6.294517
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765798   0.000000
    18  H    2.496393   3.103766   0.000000
    19  H    2.504533   2.549328   1.756680   0.000000
    20  H    4.919716   4.775736   2.805256   3.820905   0.000000
    21  H    4.101238   2.664914   3.864431   2.892519   4.220320
    22  H    6.283125   4.907742   5.413619   4.966391   4.249781
    23  H    8.645722   7.054919   8.613087   8.371827   7.482692
    24  H    8.757295   7.363429   8.689455   8.795168   7.382429
    25  H    9.995710   8.460679  10.090710   9.971153   8.900728
    26  H   10.930771   9.540397  10.473138  10.595450   8.665118
    27  H   10.844722   9.309384  10.412952  10.253657   8.751943
    28  H    7.412228   6.123022   6.723321   6.878767   5.017175
    29  H   11.514477  10.206772  10.472104  10.568599   8.226776
    30  H   10.652269   9.593173   9.136341   9.386855   6.604651
    31  O    8.795238   8.090449   6.792294   7.071945   4.298683
    32  H    9.271035   8.717088   7.124522   7.558848   4.560046
    33  H    9.059849   8.283218   7.099813   7.155654   4.836563
    34  C    7.466755   7.759087   6.395949   7.979121   5.120217
    35  H    7.598115   7.710747   6.778360   8.249876   5.498576
    36  H    6.452479   6.875777   5.437198   7.058570   4.522377
    37  H    8.170828   8.615346   7.163633   8.809892   6.062760
    38  C    8.034885   8.194637   6.545203   8.072094   4.691241
    39  H    8.139288   8.467982   6.449231   8.041950   4.682170
    40  H    9.080596   9.167363   7.620804   9.113652   5.639867
    41  C    7.425528   7.310971   5.842671   7.175794   3.601709
    42  H    7.591112   7.281729   6.275967   7.486595   4.102752
    43  H    6.363337   6.304104   4.745585   6.100143   2.631839
    44  C    8.257731   8.030809   6.385825   7.558800   3.754469
    45  O    8.081459   7.648853   6.163681   7.080608   3.373857
    46  N    9.415373   9.296316   7.440855   8.675995   4.860656
    47  H   10.084263   9.905826   8.004546   9.132192   5.341841
    48  H    9.749381   9.761469   7.843087   9.206279   5.441329
    49  Zn   7.545146   6.742835   5.842285   6.289880   3.268201
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556950   0.000000
    23  H    5.708016   4.255910   0.000000
    24  H    6.464703   5.093515   1.784535   0.000000
    25  H    7.389144   5.983075   1.768186   1.766898   0.000000
    26  H    8.183268   6.190869   3.093325   2.534798   2.489484
    27  H    7.609756   5.533961   2.535900   3.093800   2.489683
    28  H    4.718996   2.890325   2.772876   2.666638   4.022642
    29  H    8.309645   5.840062   4.709781   4.769107   4.998211
    30  H    7.627910   5.173324   5.951262   5.987679   6.765934
    31  O    6.165734   4.354018   7.360135   7.586198   8.701590
    32  H    6.943574   5.273314   8.226287   8.330627   9.505943
    33  H    6.151834   4.330137   7.525050   7.964658   8.937180
    34  C    8.361087   8.178335   9.288350   8.167646   9.931143
    35  H    8.312537   8.035499   8.649898   7.402518   9.149219
    36  H    7.674181   7.789286   9.196505   8.216967   9.976587
    37  H    9.371129   9.264748  10.319629   9.136541  10.891470
    38  C    8.332005   7.793944   9.196567   8.172240   9.917754
    39  H    8.620802   8.204129  10.012231   9.097974  10.838317
    40  H    9.204834   8.451271   9.525484   8.381615  10.094065
    41  C    7.079158   6.311878   7.867318   6.997793   8.717131
    42  H    7.014485   6.087933   7.068778   6.055929   7.783111
    43  H    6.183295   5.717076   7.658039   6.950834   8.668305
    44  C    7.326841   6.181111   8.054127   7.364460   8.978317
    45  O    6.552827   5.150090   7.320657   6.877862   8.387944
    46  N    8.596068   7.396928   9.224136   8.480777  10.060906
    47  H    8.978021   7.606908   9.550874   8.916444  10.411356
    48  H    9.293765   8.237120   9.905553   9.031069  10.654816
    49  Zn   5.116221   3.302681   5.843518   5.815816   7.141418
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760760   0.000000
    28  H    3.779387   3.856203   0.000000
    29  H    2.934986   2.839927   4.221551   0.000000
    30  H    4.969307   4.927841   4.250048   2.556769   0.000000
    31  O    7.586528   7.365894   5.022241   5.748289   3.415626
    32  H    8.259847   8.158346   5.794807   6.338143   3.862382
    33  H    7.913264   7.479027   5.422054   5.942883   3.721793
    34  C    9.393260  10.371805   6.966036   9.758570   8.620240
    35  H    8.669763   9.744471   6.505979   9.306811   8.441508
    36  H    9.658188  10.495303   6.899209  10.047629   8.868867
    37  H   10.330795  11.378846   8.039062  10.722967   9.574724
    38  C    9.058041   9.982080   6.650353   8.982416   7.572022
    39  H    9.969134  10.801273   7.386325   9.683540   8.051324
    40  H    9.027220  10.086553   7.033632   8.925685   7.591072
    41  C    7.852701   8.628689   5.225362   7.641907   6.196099
    42  H    6.915960   7.808792   4.543604   6.976981   5.853341
    43  H    8.072951   8.683558   5.030356   7.928701   6.473731
    44  C    7.811535   8.458658   5.311717   7.037471   5.221571
    45  O    7.227143   7.646552   4.568832   6.183959   4.208950
    46  N    8.679794   9.400221   6.513011   7.685823   5.740741
    47  H    8.882647   9.513235   6.864941   7.559536   5.434946
    48  H    9.291896  10.135071   7.225695   8.474551   6.648302
    49  Zn   6.230601   6.258525   3.222799   5.127353   3.338601
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976923   0.000000
    33  H    0.976469   1.615280   0.000000
    34  C    7.776375   7.707482   8.676026   0.000000
    35  H    7.994836   8.024259   8.890548   1.097724   0.000000
    36  H    7.714813   7.703760   8.557004   1.097932   1.779054
    37  H    8.720213   8.578918   9.631060   1.095190   1.769653
    38  C    6.650799   6.461211   7.588378   1.543440   2.196750
    39  H    6.718369   6.410750   7.632292   2.166735   3.090359
    40  H    7.050148   6.803513   8.016577   2.162389   2.525621
    41  C    5.280959   5.226222   6.207584   2.554216   2.820002
    42  H    5.520974   5.604590   6.432277   2.806789   2.625987
    43  H    5.151370   5.197101   6.003650   2.753508   3.096593
    44  C    4.146227   3.930097   5.112162   3.952171   4.272162
    45  O    2.905664   2.839410   3.868439   4.999250   5.220038
    46  N    4.736771   4.265777   5.692427   4.422785   4.865134
    47  H    4.405165   3.788746   5.317609   5.436529   5.869925
    48  H    5.741652   5.253156   6.694489   4.018488   4.540206
    49  Zn   2.068855   2.686069   2.782625   6.295364   6.329587
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769568   0.000000
    38  C    2.195473   2.182839   0.000000
    39  H    2.523964   2.500027   1.100029   0.000000
    40  H    3.086463   2.489912   1.100684   1.778369   0.000000
    41  C    2.825286   3.506423   1.547208   2.182168   2.184864
    42  H    3.190478   3.803625   2.180375   3.089109   2.512743
    43  H    2.575693   3.768396   2.179867   2.556595   3.089243
    44  C    4.242357   4.779869   2.613218   2.852303   2.906695
    45  O    5.129346   5.917002   3.806462   4.036519   4.162794
    46  N    4.887784   5.015404   2.894762   2.865058   2.832642
    47  H    5.878458   6.007026   3.905314   3.792457   3.785516
    48  H    4.618465   4.421004   2.492031   2.363969   2.208712
    49  Zn   6.225440   7.327488   5.402825   5.739710   5.865488
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101005   0.000000
    43  H    1.099087   1.756623   0.000000
    44  C    1.518838   2.119963   2.118753   0.000000
    45  O    2.454083   2.779006   2.651970   1.293871   0.000000
    46  N    2.470758   3.111427   3.225688   1.340495   2.273174
    47  H    3.406931   3.977684   4.076255   2.053461   2.504467
    48  H    2.652849   3.324817   3.504681   2.058193   3.198169
    49  Zn   3.879984   3.856680   3.689797   3.189633   1.980372
                   46         47         48         49
    46  N    0.000000
    47  H    1.015220   0.000000
    48  H    1.013837   1.739515   0.000000
    49  Zn   4.245094   4.341876   5.170387   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.263889   -4.453927    1.162899
      2          6           0        3.287904   -3.803223   -0.246451
      3          6           0        2.065162   -2.977262   -0.530675
      4          6           0        1.884640   -1.618675   -0.731973
      5          7           0        0.773386   -3.521588   -0.599995
      6          6           0       -0.130017   -2.527355   -0.829202
      7          7           0        0.514171   -1.343865   -0.912599
      8          6           0       -4.309894   -1.592648    2.851018
      9          6           0       -4.915278   -0.469158    1.982868
     10          6           0       -3.957669    0.058906    0.948320
     11          6           0       -2.627372   -0.220699    0.682765
     12          7           0       -4.315840    1.022686   -0.008599
     13          6           0       -3.243758    1.299192   -0.803988
     14          7           0       -2.189245    0.554970   -0.411726
     15          1           0        3.186296   -3.695944    1.950930
     16          1           0        4.187561   -5.018828    1.325490
     17          1           0        2.427743   -5.155968    1.277758
     18          1           0        4.168197   -3.158094   -0.338623
     19          1           0        3.395574   -4.585447   -1.010666
     20          1           0        2.636951   -0.848145   -0.773228
     21          1           0        0.549962   -4.505988   -0.497976
     22          1           0       -1.192123   -2.685008   -0.930601
     23          1           0       -4.019140   -2.458073    2.242606
     24          1           0       -3.433440   -1.241636    3.409568
     25          1           0       -5.049251   -1.935580    3.581395
     26          1           0       -5.239537    0.357624    2.631377
     27          1           0       -5.819641   -0.842748    1.481219
     28          1           0       -1.973834   -0.900137    1.204146
     29          1           0       -5.234101    1.446469   -0.094157
     30          1           0       -3.258202    2.007978   -1.616524
     31          8           0       -0.422077    0.950633   -3.199217
     32          1           0        0.077639    1.717119   -3.541507
     33          1           0       -0.806718    0.420525   -3.923461
     34          6           0        3.953238    2.229988    3.100931
     35          1           0        3.170276    2.073550    3.854254
     36          1           0        4.375014    1.251720    2.835317
     37          1           0        4.750155    2.817902    3.568605
     38          6           0        3.402100    2.959846    1.857645
     39          1           0        4.223418    3.118341    1.143236
     40          1           0        3.029884    3.948212    2.167632
     41          6           0        2.266991    2.152634    1.184005
     42          1           0        1.429646    2.031131    1.888493
     43          1           0        2.618825    1.136951    0.954673
     44          6           0        1.686972    2.721114   -0.099458
     45          8           0        0.877517    2.029958   -0.835112
     46          7           0        2.017619    3.963840   -0.477918
     47          1           0        1.628512    4.368682   -1.323714
     48          1           0        2.658816    4.527592    0.068814
     49         30           0       -0.316469    0.489280   -1.185226
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1983898      0.1568173      0.1207357
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.5473998352 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47313.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.89D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001362   -0.000046   -0.000263 Ang=   0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09217532     A.U. after    9 cycles
            NFock=  9  Conv=0.93D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47313.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000032322    0.000020197    0.000037374
      3        6           0.000072918    0.000014611    0.000052975
      4        6          -0.000028872    0.000020415   -0.000121645
      5        7          -0.000053236    0.000020752   -0.000087197
      6        6           0.000103173   -0.000018356    0.000087476
      7        7          -0.000031150   -0.000051477    0.000021669
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000015616   -0.000028552    0.000021496
     10        6           0.000027798    0.000011035    0.000013494
     11        6          -0.000063008    0.000051439    0.000013847
     12        7          -0.000035950   -0.000010665    0.000047349
     13        6          -0.000000731   -0.000070125    0.000046932
     14        7           0.000045872    0.000040376   -0.000234498
     15        1          -0.000003292    0.000012595    0.000006707
     16        1          -0.000007719    0.000007510    0.000012813
     17        1           0.000007663    0.000001848    0.000022178
     18        1          -0.000004027    0.000004415   -0.000012132
     19        1          -0.000008475   -0.000005163   -0.000034075
     20        1           0.000005371   -0.000030858    0.000050650
     21        1          -0.000003885    0.000004472    0.000006023
     22        1          -0.000006320   -0.000002656    0.000004273
     23        1           0.000001245   -0.000006009   -0.000007619
     24        1          -0.000021528   -0.000022932   -0.000000117
     25        1           0.000000480   -0.000005239   -0.000013663
     26        1           0.000007932    0.000000346    0.000003713
     27        1          -0.000006784    0.000019461   -0.000011887
     28        1           0.000007012   -0.000011143    0.000011140
     29        1          -0.000003183   -0.000011041   -0.000004998
     30        1          -0.000003634    0.000007484   -0.000005298
     31        8           0.000008221    0.000102049    0.000041895
     32        1           0.000027715   -0.000029865    0.000001055
     33        1          -0.000038773    0.000035781    0.000008976
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000120387   -0.000030708   -0.000093054
     36        1           0.000115636   -0.000121747    0.000000925
     37        1           0.000090586    0.000094523   -0.000037264
     38        6           0.000291552    0.000038028   -0.000145473
     39        1           0.000132992   -0.000016696    0.000109908
     40        1          -0.000181390    0.000051371    0.000014212
     41        6          -0.000407746   -0.000069873    0.000052548
     42        1           0.000004570    0.000012807   -0.000045229
     43        1           0.000197585   -0.000048041   -0.000012306
     44        6           0.000033758    0.000172191   -0.000090013
     45        8           0.000089072   -0.000056169    0.000091528
     46        7           0.000042702   -0.000068265    0.000013408
     47        1           0.000010961    0.000000440    0.000000028
     48        1          -0.000024769    0.000033425   -0.000015759
     49       30          -0.000134816   -0.000091532    0.000000950
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000407746 RMS     0.000070018

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000203421 RMS     0.000042783
 Search for a local minimum.
 Step number 103 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
 DE= -8.41D-06 DEPred=-6.76D-06 R= 1.24D+00
 TightC=F SS=  1.41D+00  RLast= 6.65D-02 DXNew= 1.0607D+00 1.9936D-01
 Trust test= 1.24D+00 RLast= 6.65D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1  1 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1
 ITU=  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1  1
 ITU=  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1  0
 ITU=  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1 -1
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00048   0.00067   0.00162   0.00183   0.00232
     Eigenvalues ---    0.00242   0.00255   0.00363   0.00392   0.00591
     Eigenvalues ---    0.00755   0.00902   0.01220   0.01380   0.01517
     Eigenvalues ---    0.01583   0.01907   0.01931   0.02039   0.02045
     Eigenvalues ---    0.02257   0.02293   0.02407   0.02530   0.03010
     Eigenvalues ---    0.03287   0.03550   0.03682   0.03747   0.03979
     Eigenvalues ---    0.04088   0.04138   0.04301   0.04461   0.04574
     Eigenvalues ---    0.04751   0.04923   0.05299   0.05326   0.05350
     Eigenvalues ---    0.05375   0.05462   0.05486   0.05550   0.05586
     Eigenvalues ---    0.05847   0.06487   0.08533   0.09526   0.09549
     Eigenvalues ---    0.10035   0.10480   0.11120   0.11614   0.12630
     Eigenvalues ---    0.12918   0.13079   0.13206   0.14033   0.14268
     Eigenvalues ---    0.15340   0.15512   0.15777   0.15828   0.15871
     Eigenvalues ---    0.15943   0.15992   0.15998   0.16006   0.16017
     Eigenvalues ---    0.16031   0.16037   0.16065   0.16085   0.16090
     Eigenvalues ---    0.16143   0.16244   0.16384   0.16571   0.16765
     Eigenvalues ---    0.19749   0.20925   0.21630   0.22360   0.22839
     Eigenvalues ---    0.23291   0.23817   0.24015   0.24503   0.24896
     Eigenvalues ---    0.25505   0.26018   0.26405   0.27496   0.27752
     Eigenvalues ---    0.28155   0.29545   0.31859   0.32366   0.32530
     Eigenvalues ---    0.32914   0.33490   0.33772   0.33809   0.33929
     Eigenvalues ---    0.33982   0.33991   0.34069   0.34126   0.34159
     Eigenvalues ---    0.34179   0.34250   0.34394   0.34563   0.35308
     Eigenvalues ---    0.36232   0.36343   0.36436   0.36811   0.39126
     Eigenvalues ---    0.39527   0.40257   0.42747   0.43133   0.44886
     Eigenvalues ---    0.45140   0.45142   0.45315   0.45647   0.46922
     Eigenvalues ---    0.50753   0.51023   0.51506   0.51904   0.53390
     Eigenvalues ---    0.53849   0.56363   0.699401000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   103  102  101  100   99
 RFO step:  Lambda=-1.15420385D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.15858    0.01514   -0.10894   -0.12463    0.05984
 Iteration  1 RMS(Cart)=  0.01424383 RMS(Int)=  0.00009048
 Iteration  2 RMS(Cart)=  0.00012956 RMS(Int)=  0.00002049
 New curvilinear step failed, DQL= 2.14D-06 SP=-4.58D-03.
 ITry= 1 IFail=1 DXMaxC= 6.87D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01349436 RMS(Int)=  0.00008154
 Iteration  2 RMS(Cart)=  0.00011647 RMS(Int)=  0.00002020
 New curvilinear step failed, DQL= 2.14D-06 SP=-3.99D-03.
 ITry= 2 IFail=1 DXMaxC= 6.51D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Iteration  1 RMS(Cart)=  0.01275017 RMS(Int)=  0.00007315
 Iteration  2 RMS(Cart)=  0.00010413 RMS(Int)=  0.00001992
 Iteration  3 RMS(Cart)=  0.00000019 RMS(Int)=  0.00001992
 ITry= 3 IFail=0 DXMaxC= 6.16D-02 DCOld= 1.00D+10 DXMaxT= 6.31D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624   0.00002  -0.00001   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00004   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363   0.00004   0.00000   0.00000   0.00000   3.45363
    X8        7.77057  -0.00005   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164  -0.00005  -0.00001   0.00000   0.00000   4.32164
    Z8        4.84353  -0.00001   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842   0.00019   0.00001   0.00000   0.00000  -5.43842
   Y34       -6.71208  -0.00003   0.00001   0.00000   0.00000  -6.71208
   Z34        4.72043  -0.00020   0.00000   0.00000   0.00000   4.72043
    R1        2.93380   0.00000   0.00004   0.00016   0.00017   2.93397
    R2        2.07143  -0.00001  -0.00002   0.00005   0.00002   2.07145
    R3        2.06898   0.00001   0.00003   0.00000   0.00004   2.06903
    R4        2.07457   0.00001  -0.00007   0.00003  -0.00006   2.07450
    R5        2.83968   0.00000  -0.00007   0.00001  -0.00007   2.83961
    R6        2.06975   0.00000  -0.00002   0.00003   0.00000   2.06975
    R7        2.07654   0.00002  -0.00004   0.00007   0.00001   2.07656
    R8        2.61771   0.00001  -0.00001   0.00014   0.00012   2.61782
    R9        2.65221  -0.00002   0.00000  -0.00009  -0.00008   2.65213
   R10        2.66333  -0.00003  -0.00004   0.00001  -0.00003   2.66330
   R11        2.03652   0.00002  -0.00002   0.00008   0.00005   2.03656
   R12        2.57528   0.00001   0.00000   0.00001  -0.00001   2.57528
   R13        1.91727   0.00001   0.00000   0.00004   0.00003   1.91730
   R14        2.55119   0.00002  -0.00001   0.00009   0.00007   2.55125
   R15        2.03811  -0.00001  -0.00001  -0.00001  -0.00002   2.03809
   R16        3.83792  -0.00006   0.00025  -0.00008   0.00018   3.83810
   R17        2.91680  -0.00002  -0.00002   0.00008   0.00005   2.91685
   R18        2.07325   0.00000  -0.00004   0.00005  -0.00001   2.07324
   R19        2.07299   0.00003   0.00002   0.00006   0.00009   2.07308
   R20        2.06811  -0.00001  -0.00002   0.00000  -0.00003   2.06807
   R21        2.84475   0.00001  -0.00002  -0.00007  -0.00007   2.84468
   R22        2.07808   0.00001   0.00000   0.00003   0.00002   2.07810
   R23        2.07792   0.00001  -0.00001   0.00004   0.00002   2.07794
   R24        2.61738   0.00003  -0.00004  -0.00008  -0.00009   2.61729
   R25        2.65428  -0.00001   0.00000  -0.00004  -0.00003   2.65425
   R26        2.66681   0.00006  -0.00001   0.00002   0.00001   2.66682
   R27        2.03581   0.00000  -0.00001   0.00000  -0.00001   2.03580
   R28        2.57618   0.00000  -0.00002   0.00007   0.00004   2.57622
   R29        1.91797   0.00000   0.00000   0.00000   0.00000   1.91797
   R30        2.54919  -0.00004   0.00000  -0.00004  -0.00003   2.54916
   R31        2.03775   0.00000   0.00000   0.00002   0.00002   2.03777
   R32        3.83102  -0.00004  -0.00007  -0.00023  -0.00025   3.83078
   R33        1.84612   0.00001   0.00001   0.00002   0.00003   1.84615
   R34        1.84526   0.00001   0.00000   0.00002   0.00002   1.84528
   R35        3.90957  -0.00006  -0.00005  -0.00017  -0.00018   3.90939
   R36        2.07440  -0.00015  -0.00008  -0.00050  -0.00046   2.07394
   R37        2.07479  -0.00017  -0.00009  -0.00064  -0.00059   2.07420
   R38        2.06961  -0.00013  -0.00009  -0.00017  -0.00027   2.06934
   R39        2.91668   0.00010  -0.00012   0.00073   0.00047   2.91715
   R40        2.07875  -0.00016  -0.00005  -0.00037  -0.00035   2.07841
   R41        2.07999  -0.00015   0.00010  -0.00065  -0.00042   2.07957
   R42        2.92380  -0.00009  -0.00012  -0.00095  -0.00085   2.92295
   R43        2.08060  -0.00002  -0.00015  -0.00026  -0.00035   2.08024
   R44        2.07697  -0.00015   0.00027  -0.00012   0.00017   2.07714
   R45        2.87019   0.00006  -0.00014   0.00016  -0.00001   2.87018
   R46        2.44506  -0.00008   0.00000  -0.00019  -0.00013   2.44493
   R47        2.53317   0.00003  -0.00006   0.00008   0.00001   2.53317
   R48        3.74236  -0.00005  -0.00005  -0.00024  -0.00021   3.74215
   R49        1.91849   0.00000  -0.00001   0.00002   0.00001   1.91850
   R50        1.91587  -0.00002   0.00003   0.00000   0.00003   1.91590
    A1        1.94323   0.00001  -0.00015  -0.00006  -0.00020   1.94303
    A2        1.91560   0.00001   0.00000   0.00008   0.00005   1.91566
    A3        1.95497   0.00002  -0.00002   0.00021   0.00016   1.95512
    A4        1.88572  -0.00001   0.00003  -0.00016  -0.00011   1.88560
    A5        1.88922  -0.00002  -0.00004  -0.00013  -0.00013   1.88910
    A6        1.87242  -0.00001   0.00019   0.00005   0.00023   1.87266
    A7        1.97088   0.00004  -0.00019   0.00017  -0.00008   1.97080
    A8        1.91315  -0.00002  -0.00005  -0.00011  -0.00012   1.91303
    A9        1.91186   0.00002  -0.00002   0.00022   0.00016   1.91202
   A10        1.89054  -0.00001   0.00022   0.00000   0.00022   1.89076
   A11        1.91714  -0.00003   0.00003  -0.00016  -0.00009   1.91704
   A12        1.85669  -0.00001   0.00003  -0.00014  -0.00009   1.85660
   A13        2.30852  -0.00004   0.00001   0.00002   0.00004   2.30856
   A14        2.14730   0.00001  -0.00001  -0.00010  -0.00011   2.14719
   A15        1.82684   0.00003  -0.00002   0.00010   0.00006   1.82690
   A16        1.91408  -0.00003   0.00003  -0.00009  -0.00006   1.91402
   A17        2.23423   0.00002  -0.00005   0.00005  -0.00001   2.23423
   A18        2.13471   0.00001   0.00003   0.00006   0.00008   2.13478
   A19        1.91293  -0.00001   0.00000  -0.00004  -0.00004   1.91290
   A20        2.18220   0.00000   0.00002   0.00001   0.00003   2.18223
   A21        2.18804   0.00001  -0.00002   0.00003   0.00001   2.18805
   A22        1.91095  -0.00002   0.00001   0.00003   0.00004   1.91099
   A23        2.16759   0.00001   0.00001  -0.00003  -0.00002   2.16757
   A24        2.20463   0.00001  -0.00001  -0.00001  -0.00002   2.20461
   A25        1.85995   0.00003  -0.00001   0.00001  -0.00001   1.85995
   A26        2.20298   0.00006   0.00000   0.00017   0.00019   2.20317
   A27        2.21981  -0.00009   0.00000  -0.00016  -0.00018   2.21963
   A28        1.94572  -0.00001   0.00000  -0.00005  -0.00004   1.94568
   A29        1.94641  -0.00001   0.00001   0.00001   0.00000   1.94641
   A30        1.91610  -0.00001  -0.00001  -0.00003  -0.00003   1.91606
   A31        1.89973   0.00001   0.00003   0.00000   0.00002   1.89975
   A32        1.87755   0.00001   0.00005   0.00005   0.00011   1.87765
   A33        1.87573   0.00001  -0.00007   0.00003  -0.00005   1.87568
   A34        1.97400   0.00004   0.00001  -0.00024  -0.00017   1.97384
   A35        1.90838  -0.00001   0.00001   0.00007   0.00007   1.90845
   A36        1.90909  -0.00002   0.00000   0.00002  -0.00001   1.90908
   A37        1.90617  -0.00001  -0.00006   0.00016   0.00007   1.90623
   A38        1.90587  -0.00002   0.00007  -0.00005   0.00002   1.90589
   A39        1.85664   0.00001  -0.00002   0.00006   0.00003   1.85667
   A40        2.30760   0.00005  -0.00007  -0.00014  -0.00018   2.30742
   A41        2.14920  -0.00003   0.00004   0.00020   0.00019   2.14939
   A42        1.82639  -0.00002   0.00003  -0.00006  -0.00002   1.82637
   A43        1.91338  -0.00002  -0.00002   0.00008   0.00004   1.91343
   A44        2.23595   0.00000   0.00002  -0.00010  -0.00007   2.23589
   A45        2.13372   0.00002   0.00001   0.00001   0.00002   2.13375
   A46        1.91360   0.00004  -0.00002   0.00005   0.00002   1.91362
   A47        2.18297  -0.00001   0.00002   0.00001   0.00002   2.18299
   A48        2.18661  -0.00003   0.00001  -0.00006  -0.00004   2.18658
   A49        1.91049  -0.00001   0.00000  -0.00004  -0.00003   1.91046
   A50        2.16811   0.00001  -0.00001   0.00001   0.00000   2.16811
   A51        2.20459   0.00000   0.00001   0.00002   0.00003   2.20462
   A52        1.86092   0.00001   0.00001  -0.00003  -0.00001   1.86090
   A53        2.17111  -0.00008  -0.00005  -0.00048  -0.00043   2.17068
   A54        2.25114   0.00006   0.00004   0.00051   0.00045   2.25159
   A55        1.94718   0.00002  -0.00006   0.00004  -0.00003   1.94715
   A56        2.08281   0.00000  -0.00015   0.00017  -0.00001   2.08280
   A57        2.24091  -0.00003   0.00015  -0.00014   0.00004   2.24095
   A58        1.88919  -0.00001   0.00013  -0.00002   0.00009   1.88928
   A59        1.87807  -0.00001   0.00005  -0.00032  -0.00019   1.87787
   A60        1.94496   0.00002  -0.00025  -0.00012  -0.00036   1.94461
   A61        1.87767   0.00002   0.00019   0.00024   0.00040   1.87807
   A62        1.94297  -0.00002  -0.00001   0.00020   0.00014   1.94311
   A63        1.92833   0.00000  -0.00009   0.00001  -0.00006   1.92827
   A64        1.90146  -0.00004  -0.00010  -0.00016  -0.00026   1.90120
   A65        1.89496  -0.00006  -0.00008   0.00041   0.00023   1.89519
   A66        1.94549   0.00009  -0.00009   0.00034   0.00024   1.94573
   A67        1.88180  -0.00002   0.00057  -0.00062   0.00008   1.88187
   A68        1.91790  -0.00002  -0.00006  -0.00025  -0.00027   1.91763
   A69        1.92091   0.00005  -0.00021   0.00025  -0.00002   1.92089
   A70        1.91447  -0.00002   0.00046  -0.00023   0.00030   1.91477
   A71        1.91572   0.00010  -0.00030   0.00033  -0.00001   1.91571
   A72        2.04071   0.00009   0.00043   0.00032   0.00062   2.04133
   A73        1.84937  -0.00003  -0.00013   0.00003  -0.00011   1.84926
   A74        1.86667  -0.00004   0.00000  -0.00039  -0.00028   1.86638
   A75        1.86691  -0.00010  -0.00054  -0.00010  -0.00059   1.86632
   A76        2.11698   0.00001  -0.00041  -0.00013  -0.00040   2.11658
   A77        2.08446  -0.00001   0.00022   0.00002   0.00018   2.08464
   A78        2.08175   0.00000   0.00019   0.00012   0.00022   2.08197
   A79        2.10640   0.00000  -0.00005   0.00006  -0.00001   2.10639
   A80        2.11677  -0.00001   0.00004  -0.00004   0.00001   2.11678
   A81        2.06001   0.00001   0.00001  -0.00002   0.00000   2.06001
   A82        1.93462   0.00002   0.00008  -0.00045  -0.00034   1.93428
   A83        1.93140  -0.00007  -0.00076  -0.00144  -0.00189   1.92951
   A84        2.01738   0.00004   0.00035   0.00191   0.00191   2.01929
   A85        1.89341  -0.00002   0.00085   0.00043   0.00120   1.89460
   A86        2.05363  -0.00006  -0.00066  -0.00179  -0.00205   2.05159
   A87        1.60019   0.00010   0.00016   0.00150   0.00132   1.60151
   A88        2.85263   0.00005   0.00167  -0.00099   0.00100   2.85363
   A89        3.60788   0.00005   0.00008  -0.00008  -0.00010   3.60778
    D1       -1.02758   0.00000  -0.00128  -0.00209  -0.00297  -1.03055
    D2        1.08190   0.00000  -0.00116  -0.00206  -0.00282   1.07908
    D3        3.11296  -0.00001  -0.00117  -0.00217  -0.00291   3.11005
    D4       -3.11465   0.00000  -0.00122  -0.00190  -0.00274  -3.11739
    D5       -1.00517   0.00000  -0.00110  -0.00187  -0.00259  -1.00776
    D6        1.02589   0.00000  -0.00111  -0.00197  -0.00268   1.02321
    D7        1.09062   0.00000  -0.00144  -0.00215  -0.00317   1.08746
    D8       -3.08308   0.00000  -0.00133  -0.00212  -0.00302  -3.08610
    D9       -1.05203  -0.00001  -0.00133  -0.00223  -0.00311  -1.05513
   D10        1.99254  -0.00001  -0.00674  -0.00721  -0.01250   1.98004
   D11       -1.10868  -0.00003  -0.00596  -0.00769  -0.01210  -1.12078
   D12       -0.12976  -0.00001  -0.00671  -0.00718  -0.01245  -0.14221
   D13        3.05221  -0.00003  -0.00593  -0.00766  -0.01206   3.04015
   D14       -2.15094   0.00002  -0.00688  -0.00692  -0.01241  -2.16336
   D15        1.03103   0.00000  -0.00610  -0.00741  -0.01202   1.01901
   D16       -3.10159  -0.00001   0.00063  -0.00026   0.00043  -3.10116
   D17        0.05943  -0.00003   0.00059  -0.00116  -0.00033   0.05909
   D18        0.00501   0.00000  -0.00004   0.00016   0.00009   0.00510
   D19       -3.11716  -0.00001  -0.00008  -0.00074  -0.00068  -3.11783
   D20        3.10848  -0.00001  -0.00032  -0.00029  -0.00055   3.10793
   D21       -0.03669   0.00001  -0.00075   0.00008  -0.00069  -0.03737
   D22       -0.00223  -0.00002   0.00028  -0.00066  -0.00026  -0.00248
   D23        3.13579   0.00000  -0.00015  -0.00030  -0.00039   3.13540
   D24       -0.00602   0.00001  -0.00021   0.00039   0.00011  -0.00591
   D25        3.10515   0.00002  -0.00072   0.00115   0.00019   3.10534
   D26        3.11747   0.00003  -0.00017   0.00123   0.00082   3.11829
   D27       -0.05455   0.00003  -0.00068   0.00199   0.00091  -0.05365
   D28       -0.00149   0.00003  -0.00042   0.00094   0.00034  -0.00115
   D29        3.13463   0.00001  -0.00034  -0.00017  -0.00048   3.13415
   D30       -3.13949   0.00001   0.00001   0.00057   0.00047  -3.13902
   D31       -0.00337  -0.00001   0.00009  -0.00054  -0.00035  -0.00372
   D32        0.00452  -0.00003   0.00038  -0.00081  -0.00027   0.00426
   D33       -3.10626  -0.00004   0.00090  -0.00158  -0.00036  -3.10662
   D34       -3.13145   0.00000   0.00030   0.00033   0.00057  -3.13088
   D35        0.04095  -0.00001   0.00082  -0.00044   0.00047   0.04142
   D36       -2.59843  -0.00004  -0.00139  -0.00277  -0.00361  -2.60204
   D37        1.58323   0.00002  -0.00200  -0.00205  -0.00364   1.57960
   D38       -0.20466  -0.00008  -0.00193  -0.00399  -0.00509  -0.20976
   D39        0.50655  -0.00003  -0.00201  -0.00186  -0.00350   0.50305
   D40       -1.59496   0.00003  -0.00262  -0.00114  -0.00353  -1.59850
   D41        2.90032  -0.00007  -0.00255  -0.00308  -0.00499   2.89534
   D42       -1.06235   0.00001  -0.00014  -0.00002  -0.00014  -1.06249
   D43        3.09266   0.00000  -0.00008  -0.00011  -0.00016   3.09250
   D44        1.06595   0.00000  -0.00005  -0.00024  -0.00023   1.06572
   D45        1.06509   0.00000  -0.00010  -0.00006  -0.00014   1.06496
   D46       -1.06308  -0.00001  -0.00004  -0.00015  -0.00016  -1.06323
   D47       -3.08979  -0.00001  -0.00001  -0.00027  -0.00023  -3.09002
   D48       -3.14114   0.00001  -0.00019  -0.00003  -0.00022  -3.14136
   D49        1.01388  -0.00001  -0.00013  -0.00012  -0.00025   1.01363
   D50       -1.01284   0.00000  -0.00010  -0.00025  -0.00032  -1.01315
   D51       -0.07222  -0.00001  -0.00065  -0.00315  -0.00319  -0.07541
   D52        3.06885  -0.00001  -0.00067  -0.00295  -0.00305   3.06580
   D53        2.05719   0.00000  -0.00068  -0.00311  -0.00317   2.05403
   D54       -1.08492   0.00000  -0.00070  -0.00291  -0.00303  -1.08795
   D55       -2.20232   0.00000  -0.00070  -0.00298  -0.00308  -2.20540
   D56        0.93875   0.00000  -0.00072  -0.00277  -0.00294   0.93581
   D57        3.13990  -0.00001  -0.00007   0.00014   0.00002   3.13992
   D58       -0.01853  -0.00001   0.00028  -0.00074  -0.00032  -0.01884
   D59       -0.00124  -0.00001  -0.00005  -0.00004  -0.00010  -0.00134
   D60        3.12352  -0.00002   0.00029  -0.00092  -0.00044   3.12308
   D61       -3.14094   0.00001  -0.00002   0.00000   0.00000  -3.14095
   D62       -0.00091   0.00001  -0.00021   0.00012  -0.00011  -0.00102
   D63        0.00025   0.00001  -0.00003   0.00016   0.00010   0.00035
   D64        3.14028   0.00001  -0.00023   0.00028   0.00000   3.14028
   D65        0.00179   0.00001   0.00012  -0.00009   0.00006   0.00185
   D66       -3.13444  -0.00002   0.00019  -0.00062  -0.00029  -3.13473
   D67       -3.12414   0.00001  -0.00020   0.00073   0.00038  -3.12376
   D68        0.02282  -0.00002  -0.00013   0.00020   0.00003   0.02285
   D69        0.00087  -0.00001   0.00011  -0.00022  -0.00007   0.00080
   D70       -3.14048   0.00000  -0.00032   0.00008  -0.00027  -3.14075
   D71       -3.13915   0.00000   0.00031  -0.00034   0.00004  -3.13911
   D72        0.00268   0.00000  -0.00013  -0.00004  -0.00016   0.00252
   D73       -0.00161   0.00000  -0.00014   0.00019   0.00001  -0.00160
   D74        3.13429   0.00003  -0.00021   0.00075   0.00037   3.13466
   D75        3.13974   0.00000   0.00031  -0.00012   0.00021   3.13995
   D76       -0.00755   0.00002   0.00024   0.00044   0.00057  -0.00697
   D77        0.50665   0.00001  -0.00069  -0.00213  -0.00241   0.50425
   D78        2.63061  -0.00008  -0.00103  -0.00392  -0.00418   2.62643
   D79       -1.86997  -0.00001  -0.00062  -0.00264  -0.00278  -1.87275
   D80       -2.62833  -0.00002  -0.00061  -0.00278  -0.00283  -2.63116
   D81       -0.50437  -0.00011  -0.00095  -0.00457  -0.00460  -0.50898
   D82        1.27824  -0.00004  -0.00054  -0.00329  -0.00320   1.27503
   D83       -2.04592  -0.00006   0.00011  -0.00462  -0.00362  -2.04954
   D84        2.11134  -0.00002  -0.00007  -0.00344  -0.00279   2.10855
   D85        0.01741   0.00002   0.00038  -0.00221  -0.00139   0.01603
   D86        0.91278  -0.00006  -0.00030  -0.00411  -0.00362   0.90916
   D87       -1.21315  -0.00002  -0.00047  -0.00293  -0.00278  -1.21594
   D88        2.97611   0.00001  -0.00002  -0.00170  -0.00138   2.97473
   D89        3.11595  -0.00003  -0.00028  -0.00109  -0.00113   3.11481
   D90        1.07091   0.00006  -0.00086  -0.00048  -0.00121   1.06970
   D91       -1.04787  -0.00003  -0.00048  -0.00129  -0.00149  -1.04936
   D92       -1.05624  -0.00003  -0.00029  -0.00106  -0.00117  -1.05740
   D93       -3.10127   0.00005  -0.00086  -0.00045  -0.00124  -3.10251
   D94        1.06313  -0.00003  -0.00049  -0.00126  -0.00152   1.06161
   D95        1.02896  -0.00002  -0.00012  -0.00061  -0.00062   1.02834
   D96       -1.01607   0.00006  -0.00070  -0.00001  -0.00069  -1.01677
   D97       -3.13486  -0.00002  -0.00032  -0.00081  -0.00097  -3.13583
   D98        1.07173   0.00004  -0.00425  -0.00007  -0.00429   1.06744
   D99       -0.95347   0.00003  -0.00419  -0.00016  -0.00432  -0.95779
   D100      -3.08314   0.00002  -0.00355  -0.00054  -0.00397  -3.08712
   D101      -3.10167   0.00002  -0.00448  -0.00022  -0.00464  -3.10631
   D102       1.15632   0.00002  -0.00442  -0.00031  -0.00467   1.15164
   D103      -0.97336   0.00001  -0.00378  -0.00069  -0.00432  -0.97768
   D104      -1.03190   0.00002  -0.00394  -0.00098  -0.00472  -1.03662
   D105      -3.05709   0.00001  -0.00388  -0.00107  -0.00475  -3.06185
   D106       1.09642   0.00000  -0.00324  -0.00145  -0.00440   1.09201
   D107       2.96480   0.00005   0.01144   0.00705   0.01707   2.98187
   D108      -0.17850   0.00004   0.01221   0.00777   0.01842  -0.16008
   D109      -1.16536   0.00004   0.01234   0.00665   0.01766  -1.14770
   D110       1.97452   0.00003   0.01312   0.00737   0.01901   1.99353
   D111       0.80993  -0.00006   0.01196   0.00646   0.01713   0.82706
   D112      -2.33338  -0.00007   0.01273   0.00718   0.01848  -2.31490
   D113      -0.70252   0.00003   0.00177   0.00477   0.00559  -0.69692
   D114       1.48910   0.00005   0.00200   0.00404   0.00527   1.49437
   D115      -2.74659   0.00006   0.00274   0.00473   0.00653  -2.74006
   D116       2.51615   0.00000   0.00023   0.00610   0.00510   2.52125
   D117      -1.57542   0.00001   0.00046   0.00537   0.00477  -1.57065
   D118       0.47208   0.00003   0.00120   0.00605   0.00604   0.47811
   D119      -3.12289   0.00001  -0.00102  -0.00045  -0.00139  -3.12428
   D120       0.01621   0.00004  -0.00139  -0.00022  -0.00157   0.01464
   D121       0.01702   0.00000  -0.00027   0.00025  -0.00007   0.01695
   D122      -3.12706   0.00002  -0.00064   0.00048  -0.00025  -3.12731
         Item               Value     Threshold  Converged?
 Maximum Force            0.000167     0.000450     YES
 RMS     Force            0.000040     0.000300     YES
 Maximum Displacement     0.061608     0.001800     NO 
 RMS     Displacement     0.012749     0.001200     NO 
 Predicted change in Energy=-3.131239D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.054120    2.943870    0.318251
      3          6           0       -2.698634    2.522763   -0.175015
      4          6           0       -2.211009    1.312530   -0.640414
      5          7           0       -1.591410    3.384834   -0.198443
      6          6           0       -0.497654    2.711908   -0.654548
      7          7           0       -0.837862    1.435444   -0.933074
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.889297    1.517356    1.474006
     10          6           0        3.997023    0.942650    0.406482
     11          6           0        2.619848    0.910220    0.262995
     12          7           0        4.488166    0.279807   -0.730279
     13          6           0        3.446189   -0.125452   -1.510387
     14          7           0        2.283518    0.244203   -0.934854
     15          1           0       -3.736780    2.461289    2.443453
     16          1           0       -5.075911    3.582127    2.136832
     17          1           0       -3.410751    4.163436    2.048128
     18          1           0       -4.757554    2.124848    0.133883
     19          1           0       -4.414978    3.800139   -0.268342
     20          1           0       -2.752523    0.393321   -0.792935
     21          1           0       -1.607007    4.360585    0.079162
     22          1           0        0.479406    3.152912   -0.773106
     23          1           0        3.564473    3.138316    2.140041
     24          1           0        3.402826    1.634973    3.087967
     25          1           0        4.810189    2.680266    3.308389
     26          1           0        5.463680    0.704666    1.941892
     27          1           0        5.625023    2.188459    1.007693
     28          1           0        1.872175    1.299597    0.933775
     29          1           0        5.469910    0.128034   -0.938270
     30          1           0        3.556900   -0.658568   -2.441166
     31          8           0        0.406670   -0.109284   -3.657044
     32          1           0        0.082032   -0.909148   -4.114466
     33          1           0        0.574958    0.619648   -4.284618
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.092042   -3.311748    3.225441
     36          1           0       -3.564454   -2.697517    2.439077
     37          1           0       -3.442641   -4.404214    2.889994
     38          6           0       -2.281475   -3.889347    1.114697
     39          1           0       -3.099609   -4.149465    0.427199
     40          1           0       -1.634353   -4.773419    1.217967
     41          6           0       -1.471089   -2.702638    0.542457
     42          1           0       -0.631491   -2.468002    1.214633
     43          1           0       -2.099397   -1.801080    0.517744
     44          6           0       -0.888656   -2.874198   -0.849732
     45          8           0       -0.349329   -1.880814   -1.479207
     46          7           0       -0.933082   -4.077480   -1.438862
     47          1           0       -0.536125   -4.216986   -2.362791
     48          1           0       -1.359487   -4.873707   -0.978321
     49         30           0        0.386972   -0.045832   -1.589354
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552591   0.000000
     3  C    2.546680   1.502659   0.000000
     4  C    3.674006   2.641470   1.385293   0.000000
     5  N    3.196089   2.554674   1.403445   2.207642   0.000000
     6  C    4.384196   3.694401   2.260540   2.212249   1.362778
     7  N    4.639214   3.766361   2.284597   1.409358   2.215319
     8  C    8.270360   8.494497   7.344224   7.154883   6.431208
     9  C    9.135522   9.129919   7.829866   7.411281   6.948679
    10  C    8.518357   8.296600   6.904109   6.306542   6.128686
    11  C    7.269405   6.977150   5.574800   4.931043   4.906255
    12  N    9.424320   9.009289   7.549123   6.778904   6.847283
    13  C    8.905223   8.307784   6.823130   5.901571   6.278591
    14  N    7.568551   7.001723   5.530915   4.629125   5.041918
    15  H    1.096165   2.202288   2.817428   3.627377   3.526352
    16  H    1.094881   2.181437   3.481140   4.590406   4.199307
    17  H    1.097779   2.212180   2.853294   4.098208   2.993878
    18  H    2.179792   1.095266   2.119648   2.782856   3.423809
    19  H    2.181721   1.098866   2.141550   3.344266   2.854803
    20  H    4.132292   3.071512   2.217938   1.077703   3.263549
    21  H    3.192635   2.837711   2.152636   3.189553   1.014592
    22  H    5.235717   4.667720   3.294653   3.262353   2.161552
    23  H    7.634839   7.835795   6.705586   6.664880   5.666781
    24  H    7.753169   8.061673   6.975889   6.746847   6.229358
    25  H    9.016862   9.358759   8.278969   8.170739   7.333127
    26  H    9.875691   9.911547   8.626131   8.120263   7.844657
    27  H    9.785965   9.733025   8.413906   8.055241   7.413702
    28  H    6.328267   6.180895   4.859819   4.376144   4.198399
    29  H   10.422063  10.010740   8.546484   7.777421   7.811295
    30  H    9.591804   8.861127   7.374823   6.355841   6.919827
    31  O    7.856647   6.709945   5.356781   4.239558   5.306892
    32  H    8.382347   7.183487   5.918563   4.718361   6.047638
    33  H    8.129390   6.929414   5.588120   4.639173   5.388527
    34  C    6.993275   6.951929   6.639135   5.827220   7.552715
    35  H    7.046455   7.171768   6.780307   6.028510   7.537760
    36  H    6.056774   6.046727   5.902071   5.234076   6.916965
    37  H    7.809383   7.809104   7.611231   6.830949   8.581071
    38  C    7.448265   7.104185   6.553818   5.490437   7.423896
    39  H    7.648343   7.158098   6.711339   5.635849   7.709199
    40  H    8.459932   8.137647   7.503823   6.389436   8.280408
    41  C    6.670031   6.213321   5.415389   4.250675   6.133573
    42  H    6.745647   6.465774   5.577807   4.497611   6.097042
    43  H    5.627410   5.135688   4.419798   3.323907   5.259723
    44  C    7.446804   6.725642   5.732229   4.395580   6.331945
    45  O    7.186126   6.343020   5.158647   3.790366   5.559691
    46  N    8.660349   7.882111   6.948215   5.596680   7.593298
    47  H    9.306608   8.416776   7.408577   6.028877   7.974064
    48  H    9.061623   8.369985   7.559523   6.253703   8.298524
    49  Zn   6.535745   5.683359   4.256641   3.081418   4.197391
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350066   0.000000
     8  C    5.637619   6.119585   0.000000
     9  C    5.914130   6.212979   1.543532   0.000000
    10  C    4.945521   5.041168   2.543855   1.505340   0.000000
    11  C    3.715747   3.696241   3.067936   2.643022   1.385010
    12  N    5.547904   5.453733   3.875075   2.559552   1.404566
    13  C    4.933251   4.595953   4.780793   3.699727   2.262442
    14  N    3.728680   3.340969   4.444278   3.770094   2.285412
    15  H    4.489138   4.566948   7.851634   8.731554   8.140468
    16  H    5.432267   5.656291   9.288547  10.198431   9.606201
    17  H    4.230547   4.790539   7.770354   8.730530   8.242790
    18  H    4.371843   4.120395   9.197629   9.758418   8.838242
    19  H    4.083973   4.339286   9.111328   9.737372   8.909680
    20  H    3.237195   2.184396   7.872123   8.049839   6.877263
    21  H    2.118285   3.189459   6.570929   7.227137   6.572258
    22  H    1.078511   2.170364   5.007585   5.212648   4.318602
    23  H    4.948982   5.632438   1.097109   2.196878   2.830774
    24  H    5.511801   5.847394   1.097025   2.197340   2.832445
    25  H    6.624127   7.172173   1.094378   2.173379   3.478737
    26  H    6.805000   6.964834   2.171729   1.099681   2.136633
    27  H    6.365863   6.789882   2.172131   1.099600   2.136324
    28  H    3.183313   3.293612   2.940457   3.072832   2.218205
    29  H    6.509126   6.441843   4.331760   2.843660   2.154380
    30  H    5.567002   5.096388   5.833226   4.673168   3.296469
    31  O    4.218045   3.369727   7.626354   7.004826   5.523536
    32  H    5.041738   4.057657   8.428831   7.760718   6.260614
    33  H    4.324980   3.727524   7.885526   7.251286   5.815607
    34  C    7.405319   6.388034   9.107928   9.331386   8.475813
    35  H    7.340355   6.434442   8.382954   8.667575   7.945007
    36  H    6.945333   5.990581   9.153576   9.495389   8.634708
    37  H    8.477967   7.449989  10.097066  10.319458   9.492386
    38  C    7.063201   5.884792   9.006698   8.987854   7.954200
    39  H    7.417465   6.177140   9.899311   9.850446   8.734543
    40  H    7.799264   6.619015   9.202080   9.066280   8.065008
    41  C    5.630071   4.438681   7.755611   7.689645   6.573193
    42  H    5.508468   4.460059   6.850424   6.813917   5.805928
    43  H    4.930204   3.764497   7.712110   7.795403   6.686313
    44  C    5.603174   4.310748   7.955564   7.620384   6.325841
    45  O    4.668528   3.396247   7.322129   6.907404   5.515301
    46  N    6.848397   5.536897   9.053949   8.584119   7.274128
    47  H    7.136466   5.838245   9.389892   8.777181   7.405413
    48  H    7.641279   6.330840   9.682628   9.268598   8.027447
    49  Zn   3.043279   2.031034   6.046513   5.665568   4.241807
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207855   0.000000
    13  C    2.213671   1.363275   0.000000
    14  N    1.411219   2.214405   1.348957   0.000000
    15  H    6.896878   9.081914   8.597623   7.250684   0.000000
    16  H    8.359130  10.516521   9.983713   8.645125   1.773011
    17  H    7.080836   9.230114   8.836018   7.528829   1.777606
    18  H    7.477837   9.467538   8.664229   7.365848   2.547408
    19  H    7.623826   9.584993   8.874170   7.613066   3.099404
    20  H    5.499504   7.241850   6.261621   5.040247   3.964777
    21  H    5.459406   7.379639   6.941612   5.754043   3.705824
    22  H    3.268740   4.932212   4.482527   3.426597   5.347973
    23  H    3.062684   4.154879   4.898142   4.412677   7.338849
    24  H    3.019734   4.194454   4.924006   4.401157   7.216104
    25  H    4.147900   4.709218   5.740483   5.506684   8.593412
    26  H    3.308826   2.876218   4.083821   4.312902   9.380072
    27  H    3.349559   2.820628   4.054902   4.326578   9.475188
    28  H    1.077300   3.263810   3.237625   2.185140   5.923599
    29  H    3.190252   1.014947   2.118259   3.188511  10.081828
    30  H    3.263686   2.162161   1.078341   2.169210   9.316157
    31  O    4.615653   5.037455   3.721166   3.325332   7.809743
    32  H    5.377060   5.681580   4.325848   4.035678   8.303582
    33  H    4.994676   5.297359   4.061465   3.779029   8.200590
    34  C    7.424987   8.908535   8.234141   7.268732   6.074441
    35  H    6.985915   8.476209   7.953147   7.007022   6.053480
    36  H    7.483093   9.151719   8.447656   7.364503   5.161685
    37  H    8.479276   9.896673   9.226437   8.308198   6.886294
    38  C    6.912612   8.161729   7.339217   6.490459   6.649366
    39  H    7.638034   8.861858   7.924291   7.080788   6.940701
    40  H    7.163376   8.174106   7.406715   6.720185   7.633021
    41  C    5.465035   6.784361   5.919094   4.996338   5.950906
    42  H    4.784267   6.127318   5.435140   4.524780   5.954051
    43  H    5.448607   7.020231   6.137962   5.050067   4.955519
    44  C    5.279165   6.234760   5.175225   4.449085   6.886530
    45  O    4.431834   5.350751   4.181892   3.426938   6.761357
    46  N    6.355847   6.991279   5.899293   5.410868   8.104850
    47  H    6.568345   6.937561   5.772874   5.467321   8.828563
    48  H    7.129502   7.798416   6.776692   6.282228   8.435771
    49  Zn   3.054663   4.202837   3.061271   2.027160   6.289238
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765941   0.000000
    18  H    2.497362   3.103877   0.000000
    19  H    2.503842   2.550783   1.756628   0.000000
    20  H    4.914280   4.766411   2.806657   3.826926   0.000000
    21  H    4.107712   2.677534   3.863606   2.884365   4.220419
    22  H    6.285977   4.910585   5.413436   4.962730   4.249835
    23  H    8.651775   7.050749   8.620204   8.361217   7.486106
    24  H    8.751288   7.341608   8.692433   8.778998   7.381831
    25  H    9.996042   8.448189  10.095923   9.957451   8.901999
    26  H   10.927066   9.525225  10.476614  10.585603   8.665000
    27  H   10.850219   9.307429  10.419476  10.248287   8.754888
    28  H    7.411692   6.111682   6.728608   6.872124   5.019033
    29  H   11.515266  10.201430  10.475581  10.566181   8.227996
    30  H   10.652088   9.589246   9.138295   9.388934   6.605450
    31  O    8.789437   8.085656   6.784665   7.072141   4.293743
    32  H    9.265779   8.712532   7.118652   7.562616   4.556721
    33  H    9.052272   8.279371   7.086922   7.151605   4.828583
    34  C    7.473669   7.746763   6.430175   8.004195   5.139086
    35  H    7.590392   7.681369   6.798475   8.257208   5.505553
    36  H    6.466048   6.873801   5.476551   7.090348   4.545152
    37  H    8.186359   8.608971   7.207899   8.844882   6.087411
    38  C    8.042173   8.184978   6.577500   8.098939   4.711920
    39  H    8.161258   8.475172   6.496294   8.087656   4.716578
    40  H    9.083159   9.149434   7.649557   9.134927   5.655903
    41  C    7.418560   7.291934   5.854264   7.184009   3.606980
    42  H    7.563556   7.238437   6.267909   7.470179   4.088555
    43  H    6.360817   6.295806   4.756686   6.111751   2.638153
    44  C    8.254502   8.017908   6.397370   7.570980   3.762169
    45  O    8.078369   7.638544   6.170886   7.090058   3.379054
    46  N    9.413724   9.284969   7.454461   8.691985   4.869872
    47  H   10.083770   9.897027   8.017026   9.149126   5.350869
    48  H    9.747672   9.748694   7.858984   9.223649   5.451285
    49  Zn   7.542522   6.735867   5.843590   6.292478   3.268573
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.556942   0.000000
    23  H    5.699594   4.243144   0.000000
    24  H    6.448279   5.075274   1.784583   0.000000
    25  H    7.377790   5.969730   1.768235   1.766888   0.000000
    26  H    8.174970   6.181271   3.093365   2.534972   2.489450
    27  H    7.608059   5.529809   2.535805   3.093872   2.489785
    28  H    4.712188   2.878893   2.774858   2.663816   4.022059
    29  H    8.308575   5.838005   4.708343   4.770146   4.998323
    30  H    7.629540   5.175014   5.950113   5.987937   6.765791
    31  O    6.163915   4.354803   7.356957   7.583835   8.699990
    32  H    6.943303   5.274744   8.223638   8.329182   9.504637
    33  H    6.148020   4.330967   7.520447   7.961328   8.935159
    34  C    8.370945   8.180795   9.294666   8.166941   9.929902
    35  H    8.306565   8.024496   8.647403   7.394763   9.140672
    36  H    7.695297   7.803745   9.217807   8.230098   9.990539
    37  H    9.385736   9.268814  10.322395   9.130794  10.884581
    38  C    8.341979   7.796131   9.198613   8.168426   9.912809
    39  H    8.646961   8.220389  10.022752   9.100608  10.840266
    40  H    9.204763   8.441509   9.511760   8.362868  10.072706
    41  C    7.079705   6.310515   7.875652   7.003537   8.722412
    42  H    6.990746   6.064641   7.063519   6.051405   7.778197
    43  H    6.196848   5.732238   7.688232   6.977605   8.695547
    44  C    7.329458   6.180900   8.057259   7.365794   8.978801
    45  O    6.554794   5.150124   7.321780   6.877391   8.387201
    46  N    8.599972   7.397089   9.225198   8.480826  10.059258
    47  H    8.982463   7.607483   9.549391   8.914680  10.407566
    48  H    9.297940   8.237127   9.907678   9.032013  10.653792
    49  Zn   5.116288   3.302539   5.843260   5.813588   7.140331
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760796   0.000000
    28  H    3.777454   3.857384   0.000000
    29  H    2.937324   2.838342   4.221471   0.000000
    30  H    4.970454   4.927203   4.250052   2.556765   0.000000
    31  O    7.588409   7.366859   5.020784   5.751909   3.421114
    32  H    8.261114   8.158213   5.793782   6.339810   3.864897
    33  H    7.916834   7.481502   5.420031   5.949814   3.731505
    34  C    9.381318  10.366862   6.967534   9.748593   8.612350
    35  H    8.652630   9.732613   6.498557   9.292561   8.429730
    36  H    9.660706  10.505622   6.913738  10.050370   8.870612
    37  H   10.311262  11.367891   8.037880  10.706561   9.562673
    38  C    9.043043   9.973158   6.649110   8.968723   7.561000
    39  H    9.959257  10.799327   7.393749   9.674614   8.045060
    40  H    8.995308  10.060343   7.018406   8.896300   7.567719
    41  C    7.852335   8.630995   5.229572   7.640858   6.193618
    42  H    6.909837   7.801886   4.532331   6.971477   5.846498
    43  H    8.093646   8.707648   5.055756   7.945808   6.484920
    44  C    7.807279   8.456272   5.312593   7.032254   5.215808
    45  O    7.223552   7.644379   4.568651   6.179937   4.204506
    46  N    8.672773   9.394486   6.512437   7.676930   5.731799
    47  H    8.874154   9.505243   6.862940   7.548570   5.424144
    48  H    9.284477  10.129256   7.225610   8.465205   6.639140
    49  Zn   6.229439   6.258904   3.222140   5.127416   3.339083
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976938   0.000000
    33  H    0.976480   1.615286   0.000000
    34  C    7.779696   7.711624   8.679110   0.000000
    35  H    7.991741   8.023299   8.886493   1.097483   0.000000
    36  H    7.722141   7.709997   8.564251   1.097620   1.778664
    37  H    8.725097   8.584945   9.636149   1.095046   1.769217
    38  C    6.654660   6.466212   7.592289   1.543687   2.196530
    39  H    6.730386   6.422555   7.645136   2.166624   3.089841
    40  H    7.048805   6.805396   8.015278   2.162611   2.525057
    41  C    5.280840   5.226445   6.206815   2.554257   2.820461
    42  H    5.511313   5.598075   6.421127   2.804991   2.624588
    43  H    5.154745   5.197264   6.006229   2.755456   3.100612
    44  C    4.147725   3.932194   5.113470   3.952624   4.271606
    45  O    2.907374   2.841619   3.870006   5.000381   5.217119
    46  N    4.739393   4.269384   5.695220   4.422328   4.866750
    47  H    4.408760   3.793715   5.321744   5.436265   5.871002
    48  H    5.744092   5.256531   6.697062   4.017114   4.544004
    49  Zn   2.068757   2.685982   2.782563   6.297435   6.324078
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769458   0.000000
    38  C    2.195558   2.182905   0.000000
    39  H    2.524260   2.499585   1.099845   0.000000
    40  H    3.086385   2.490360   1.100462   1.778090   0.000000
    41  C    2.824778   3.506182   1.546759   2.181438   2.184286
    42  H    3.186567   3.802409   2.180058   3.088523   2.514099
    43  H    2.577112   3.769374   2.179532   2.554121   3.088912
    44  C    4.243509   4.780098   2.613322   2.853975   2.904907
    45  O    5.133905   5.918281   3.807326   4.042920   4.158509
    46  N    4.885369   5.014343   2.893825   2.860280   2.834581
    47  H    5.876861   6.006216   3.904678   3.789465   3.786495
    48  H    4.612623   4.418576   2.489930   2.351177   2.215692
    49  Zn   6.234858   7.329802   5.404175   5.750003   5.858062
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.100817   0.000000
    43  H    1.099176   1.756470   0.000000
    44  C    1.518832   2.119607   2.118364   0.000000
    45  O    2.453745   2.771495   2.656485   1.293803   0.000000
    46  N    2.470884   3.118079   3.220341   1.340498   2.273266
    47  H    3.407033   3.983215   4.071597   2.053461   2.504658
    48  H    2.653067   3.335633   3.496672   2.058216   3.198237
    49  Zn   3.880158   3.842723   3.701728   3.189659   1.980260
                   46         47         48         49
    46  N    0.000000
    47  H    1.015224   0.000000
    48  H    1.013852   1.739530   0.000000
    49  Zn   4.244924   4.341525   5.170287   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.269365   -4.443320    1.174685
      2          6           0        3.282510   -3.812379   -0.243863
      3          6           0        2.060991   -2.984437   -0.527394
      4          6           0        1.883185   -1.626110   -0.733233
      5          7           0        0.767694   -3.525822   -0.590201
      6          6           0       -0.134050   -2.530168   -0.819755
      7          7           0        0.512784   -1.348590   -0.910072
      8          6           0       -4.310621   -1.589994    2.848361
      9          6           0       -4.913053   -0.462004    1.983951
     10          6           0       -3.955297    0.063953    0.948517
     11          6           0       -2.625940   -0.218781    0.681830
     12          7           0       -4.311938    1.028696   -0.007978
     13          6           0       -3.239882    1.302655   -0.804321
     14          7           0       -2.186856    0.555865   -0.413007
     15          1           0        3.206291   -3.673750    1.952735
     16          1           0        4.190628   -5.012817    1.335040
     17          1           0        2.429263   -5.137121    1.308801
     18          1           0        4.165063   -3.173119   -0.353650
     19          1           0        3.378735   -4.605575   -0.998243
     20          1           0        2.637259   -0.857550   -0.779422
     21          1           0        0.542216   -4.509324   -0.483994
     22          1           0       -1.196837   -2.685611   -0.917257
     23          1           0       -4.025116   -2.455389    2.237439
     24          1           0       -3.431299   -1.244008    3.405632
     25          1           0       -5.049777   -1.931102    3.579768
     26          1           0       -5.232334    0.364817    2.634893
     27          1           0       -5.820093   -0.830629    1.483438
     28          1           0       -1.973546   -0.899585    1.202851
     29          1           0       -5.229245    1.454699   -0.092748
     30          1           0       -3.253387    2.011392   -1.616928
     31          8           0       -0.418388    0.938444   -3.202986
     32          1           0        0.080547    1.704352   -3.547740
     33          1           0       -0.801236    0.404803   -3.925598
     34          6           0        3.946790    2.244688    3.102774
     35          1           0        3.162134    2.074252    3.850930
     36          1           0        4.383424    1.273808    2.835358
     37          1           0        4.732530    2.841798    3.577325
     38          6           0        3.391830    2.972375    1.859609
     39          1           0        4.214783    3.146330    1.150985
     40          1           0        3.003142    3.953422    2.171835
     41          6           0        2.273331    2.151923    1.175300
     42          1           0        1.435568    2.010373    1.875240
     43          1           0        2.643173    1.144173    0.938985
     44          6           0        1.688207    2.720112   -0.105966
     45          8           0        0.878620    2.027162   -0.839665
     46          7           0        2.015560    3.963501   -0.485124
     47          1           0        1.623870    4.367541   -1.330116
     48          1           0        2.656641    4.528628    0.060351
     49         30           0       -0.314638    0.485457   -1.187100
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1981506      0.1569485      0.1207675
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.5399167540 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12333 LenP2D=   47308.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.001141    0.000153    0.000040 Ang=   0.13 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09217963     A.U. after    9 cycles
            NFock=  9  Conv=0.39D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12333 LenP2D=   47308.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000017450    0.000022113    0.000039211
      3        6           0.000035020   -0.000007701    0.000013575
      4        6          -0.000034710    0.000051542   -0.000083372
      5        7          -0.000031510   -0.000002805   -0.000044885
      6        6           0.000106693   -0.000006689    0.000019350
      7        7          -0.000020118   -0.000057263    0.000071804
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000008745   -0.000012160    0.000022338
     10        6           0.000043777   -0.000008212    0.000005813
     11        6          -0.000092313    0.000045787    0.000011456
     12        7          -0.000020892   -0.000009395    0.000029185
     13        6          -0.000000247   -0.000059142    0.000055919
     14        7           0.000066965    0.000042957   -0.000208503
     15        1           0.000004573    0.000019056   -0.000003625
     16        1          -0.000008012    0.000000327    0.000000699
     17        1           0.000014868    0.000000788    0.000002169
     18        1          -0.000002981    0.000001157   -0.000002107
     19        1          -0.000004554   -0.000009541   -0.000018237
     20        1           0.000010292   -0.000016269    0.000032527
     21        1          -0.000003902    0.000001973    0.000001366
     22        1          -0.000004983   -0.000003239    0.000001597
     23        1           0.000004392   -0.000001994   -0.000005831
     24        1          -0.000003828   -0.000006907   -0.000009164
     25        1           0.000002882    0.000003608   -0.000004456
     26        1           0.000004892    0.000008141    0.000002166
     27        1          -0.000011677    0.000011915   -0.000004432
     28        1           0.000006475   -0.000008397    0.000007506
     29        1          -0.000002079   -0.000006300   -0.000005457
     30        1          -0.000002653    0.000011378    0.000000137
     31        8          -0.000020461    0.000039580    0.000036050
     32        1           0.000037906   -0.000014281   -0.000016873
     33        1          -0.000028534    0.000034745    0.000028404
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000002148    0.000019863    0.000007626
     36        1          -0.000019556    0.000010442   -0.000016330
     37        1           0.000018601    0.000036163   -0.000023909
     38        6           0.000179565    0.000070475   -0.000001882
     39        1          -0.000021469   -0.000055316    0.000063752
     40        1          -0.000102380   -0.000046113    0.000029424
     41        6          -0.000288311    0.000014861    0.000010568
     42        1           0.000059686    0.000036320    0.000006604
     43        1           0.000182035   -0.000027966    0.000006888
     44        6          -0.000073982    0.000099647   -0.000080665
     45        8           0.000115959   -0.000012846    0.000026533
     46        7           0.000063922   -0.000043629    0.000021600
     47        1           0.000012562    0.000001299   -0.000000275
     48        1          -0.000005006    0.000040850   -0.000017284
     49       30          -0.000150330   -0.000062128    0.000001841
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000288311 RMS     0.000050616

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000127148 RMS     0.000029987
 Search for a local minimum.
 Step number 104 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104
 DE= -4.31D-06 DEPred=-3.13D-06 R= 1.38D+00
 TightC=F SS=  1.41D+00  RLast= 6.00D-02 DXNew= 1.0607D+00 1.8001D-01
 Trust test= 1.38D+00 RLast= 6.00D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1  1  1 -1  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU= -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0 -1
 ITU=  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1  1
 ITU=  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1  1
 ITU= -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00067   0.00080   0.00159   0.00173   0.00231
     Eigenvalues ---    0.00242   0.00255   0.00361   0.00394   0.00571
     Eigenvalues ---    0.00753   0.00810   0.01101   0.01362   0.01447
     Eigenvalues ---    0.01562   0.01907   0.01930   0.02034   0.02041
     Eigenvalues ---    0.02257   0.02292   0.02369   0.02452   0.02981
     Eigenvalues ---    0.03331   0.03570   0.03676   0.03746   0.03979
     Eigenvalues ---    0.04084   0.04144   0.04267   0.04473   0.04516
     Eigenvalues ---    0.04757   0.04925   0.05290   0.05326   0.05358
     Eigenvalues ---    0.05374   0.05456   0.05492   0.05549   0.05587
     Eigenvalues ---    0.05875   0.06489   0.08643   0.09519   0.09547
     Eigenvalues ---    0.09810   0.10412   0.11123   0.11644   0.12608
     Eigenvalues ---    0.12922   0.12941   0.13135   0.14014   0.14316
     Eigenvalues ---    0.15338   0.15482   0.15783   0.15835   0.15864
     Eigenvalues ---    0.15962   0.15993   0.16001   0.16001   0.16014
     Eigenvalues ---    0.16032   0.16045   0.16062   0.16083   0.16091
     Eigenvalues ---    0.16150   0.16253   0.16379   0.16559   0.16645
     Eigenvalues ---    0.20015   0.21257   0.21681   0.22256   0.22842
     Eigenvalues ---    0.23295   0.23723   0.24008   0.24668   0.24888
     Eigenvalues ---    0.25643   0.25986   0.26560   0.27688   0.27953
     Eigenvalues ---    0.28280   0.28805   0.31861   0.32365   0.32542
     Eigenvalues ---    0.32838   0.33498   0.33719   0.33792   0.33931
     Eigenvalues ---    0.33957   0.33991   0.34064   0.34127   0.34162
     Eigenvalues ---    0.34180   0.34230   0.34331   0.34461   0.35365
     Eigenvalues ---    0.36234   0.36327   0.36436   0.36804   0.39015
     Eigenvalues ---    0.39499   0.40263   0.42740   0.43139   0.44892
     Eigenvalues ---    0.45139   0.45146   0.45320   0.45649   0.46907
     Eigenvalues ---    0.50750   0.51036   0.51506   0.51904   0.53374
     Eigenvalues ---    0.53861   0.56412   0.699601000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   104  103  102  101  100
 RFO step:  Lambda=-7.71766052D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.32942   -0.19725   -0.21366    0.00525    0.07623
 Iteration  1 RMS(Cart)=  0.00637744 RMS(Int)=  0.00002218
 Iteration  2 RMS(Cart)=  0.00001779 RMS(Int)=  0.00002004
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00002004
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624   0.00002   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00004   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363   0.00002   0.00000   0.00000   0.00000   3.45363
    X8        7.77057  -0.00004   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164  -0.00001   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353  -0.00002   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842   0.00004   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208   0.00011  -0.00001   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00001   0.00000   0.00000   0.00000   4.72043
    R1        2.93397  -0.00003  -0.00002  -0.00010  -0.00012   2.93386
    R2        2.07145  -0.00002   0.00001  -0.00003  -0.00003   2.07143
    R3        2.06903   0.00001   0.00001   0.00000   0.00001   2.06903
    R4        2.07450   0.00001  -0.00001   0.00002   0.00002   2.07452
    R5        2.83961   0.00000   0.00003   0.00002   0.00006   2.83968
    R6        2.06975   0.00000   0.00001   0.00000   0.00002   2.06977
    R7        2.07656   0.00000   0.00001   0.00003   0.00003   2.07659
    R8        2.61782  -0.00003   0.00003  -0.00001   0.00001   2.61784
    R9        2.65213   0.00000  -0.00003  -0.00008  -0.00011   2.65202
   R10        2.66330  -0.00002   0.00005  -0.00008  -0.00003   2.66327
   R11        2.03656   0.00000   0.00003   0.00000   0.00003   2.03659
   R12        2.57528   0.00002  -0.00003   0.00006   0.00004   2.57532
   R13        1.91730   0.00000   0.00000   0.00000   0.00000   1.91730
   R14        2.55125   0.00001   0.00000   0.00003   0.00003   2.55129
   R15        2.03809  -0.00001  -0.00001  -0.00002  -0.00003   2.03806
   R16        3.83810  -0.00007  -0.00010  -0.00012  -0.00022   3.83787
   R17        2.91685  -0.00002   0.00009  -0.00012  -0.00004   2.91681
   R18        2.07324   0.00000  -0.00001  -0.00003  -0.00003   2.07320
   R19        2.07308   0.00000   0.00005  -0.00002   0.00002   2.07310
   R20        2.06807   0.00000  -0.00003  -0.00001  -0.00003   2.06804
   R21        2.84468   0.00003  -0.00002   0.00003   0.00000   2.84468
   R22        2.07810   0.00000   0.00000  -0.00003  -0.00003   2.07806
   R23        2.07794   0.00000   0.00000  -0.00002  -0.00001   2.07793
   R24        2.61729   0.00006   0.00001   0.00004   0.00004   2.61733
   R25        2.65425   0.00000  -0.00009   0.00000  -0.00010   2.65415
   R26        2.66682   0.00005  -0.00004   0.00009   0.00004   2.66686
   R27        2.03580   0.00000  -0.00001  -0.00003  -0.00004   2.03576
   R28        2.57622   0.00000   0.00005   0.00000   0.00006   2.57628
   R29        1.91797   0.00000   0.00000  -0.00001   0.00000   1.91797
   R30        2.54916  -0.00003  -0.00003  -0.00008  -0.00011   2.54905
   R31        2.03777  -0.00001   0.00000  -0.00003  -0.00003   2.03774
   R32        3.83078   0.00000  -0.00001  -0.00020  -0.00022   3.83056
   R33        1.84615   0.00001   0.00001   0.00001   0.00001   1.84616
   R34        1.84528   0.00000   0.00000  -0.00001  -0.00001   1.84527
   R35        3.90939  -0.00005   0.00006  -0.00017  -0.00011   3.90927
   R36        2.07394   0.00001   0.00002   0.00036   0.00037   2.07431
   R37        2.07420   0.00002  -0.00006   0.00040   0.00034   2.07454
   R38        2.06934  -0.00005  -0.00014   0.00000  -0.00011   2.06922
   R39        2.91715  -0.00003   0.00021   0.00002   0.00023   2.91737
   R40        2.07841  -0.00001  -0.00009   0.00033   0.00024   2.07864
   R41        2.07957  -0.00002  -0.00003   0.00018   0.00016   2.07973
   R42        2.92295   0.00007   0.00023   0.00015   0.00035   2.92330
   R43        2.08024   0.00006   0.00000   0.00022   0.00023   2.08047
   R44        2.07714  -0.00013  -0.00004  -0.00015  -0.00019   2.07695
   R45        2.87018   0.00007   0.00007   0.00008   0.00015   2.87033
   R46        2.44493  -0.00002  -0.00011  -0.00019  -0.00032   2.44461
   R47        2.53317   0.00000   0.00012   0.00008   0.00020   2.53338
   R48        3.74215  -0.00006   0.00010  -0.00063  -0.00057   3.74158
   R49        1.91850   0.00000   0.00001   0.00001   0.00001   1.91851
   R50        1.91590  -0.00004   0.00000  -0.00002  -0.00002   1.91588
    A1        1.94303   0.00001  -0.00003  -0.00002  -0.00005   1.94298
    A2        1.91566   0.00000   0.00004   0.00005   0.00009   1.91575
    A3        1.95512  -0.00001   0.00015  -0.00005   0.00010   1.95522
    A4        1.88560   0.00000  -0.00007   0.00001  -0.00005   1.88555
    A5        1.88910  -0.00001  -0.00004  -0.00011  -0.00015   1.88894
    A6        1.87266   0.00001  -0.00006   0.00013   0.00007   1.87272
    A7        1.97080   0.00001   0.00008   0.00017   0.00027   1.97107
    A8        1.91303  -0.00001  -0.00001  -0.00007  -0.00009   1.91294
    A9        1.91202   0.00001   0.00008   0.00004   0.00013   1.91215
   A10        1.89076   0.00000   0.00008   0.00008   0.00016   1.89092
   A11        1.91704  -0.00001  -0.00014  -0.00011  -0.00025   1.91679
   A12        1.85660   0.00000  -0.00012  -0.00013  -0.00025   1.85635
   A13        2.30856  -0.00003   0.00010  -0.00009  -0.00001   2.30855
   A14        2.14719   0.00002  -0.00011   0.00007  -0.00001   2.14718
   A15        1.82690   0.00001   0.00002   0.00002   0.00004   1.82694
   A16        1.91402  -0.00001  -0.00003  -0.00006  -0.00008   1.91394
   A17        2.23423   0.00001   0.00005   0.00001   0.00005   2.23428
   A18        2.13478   0.00000  -0.00001   0.00007   0.00006   2.13484
   A19        1.91290   0.00000   0.00000   0.00007   0.00007   1.91297
   A20        2.18223  -0.00001  -0.00001  -0.00010  -0.00011   2.18212
   A21        2.18805   0.00000   0.00001   0.00004   0.00005   2.18810
   A22        1.91099  -0.00004   0.00003  -0.00015  -0.00013   1.91086
   A23        2.16757   0.00002   0.00000   0.00006   0.00006   2.16763
   A24        2.20461   0.00002  -0.00003   0.00009   0.00006   2.20467
   A25        1.85995   0.00003  -0.00002   0.00012   0.00011   1.86005
   A26        2.20317   0.00005   0.00024   0.00032   0.00052   2.20369
   A27        2.21963  -0.00009  -0.00020  -0.00039  -0.00055   2.21908
   A28        1.94568  -0.00001  -0.00003  -0.00008  -0.00011   1.94556
   A29        1.94641  -0.00001  -0.00001  -0.00004  -0.00003   1.94638
   A30        1.91606   0.00000  -0.00004   0.00008   0.00004   1.91610
   A31        1.89975   0.00001   0.00001  -0.00001   0.00001   1.89976
   A32        1.87765   0.00000   0.00009  -0.00001   0.00007   1.87773
   A33        1.87568   0.00001  -0.00001   0.00005   0.00004   1.87572
   A34        1.97384   0.00006  -0.00017   0.00021   0.00001   1.97385
   A35        1.90845  -0.00002   0.00004  -0.00008  -0.00005   1.90841
   A36        1.90908  -0.00002   0.00003  -0.00006  -0.00001   1.90907
   A37        1.90623  -0.00001   0.00002   0.00001   0.00003   1.90626
   A38        1.90589  -0.00002   0.00007  -0.00009  -0.00002   1.90588
   A39        1.85667   0.00001   0.00004   0.00000   0.00004   1.85671
   A40        2.30742   0.00005  -0.00019   0.00015  -0.00007   2.30736
   A41        2.14939  -0.00003   0.00019  -0.00011   0.00011   2.14950
   A42        1.82637  -0.00002   0.00000  -0.00004  -0.00004   1.82633
   A43        1.91343  -0.00002   0.00002   0.00000   0.00002   1.91344
   A44        2.23589   0.00000  -0.00004  -0.00003  -0.00007   2.23582
   A45        2.13375   0.00002   0.00002   0.00002   0.00004   2.13379
   A46        1.91362   0.00003   0.00001   0.00003   0.00003   1.91365
   A47        2.18299  -0.00001   0.00004   0.00002   0.00006   2.18304
   A48        2.18658  -0.00002  -0.00004  -0.00005  -0.00009   2.18649
   A49        1.91046   0.00000  -0.00001   0.00003   0.00001   1.91047
   A50        2.16811   0.00000  -0.00001  -0.00003  -0.00004   2.16806
   A51        2.20462   0.00000   0.00002   0.00001   0.00003   2.20465
   A52        1.86090   0.00001  -0.00001  -0.00002  -0.00002   1.86088
   A53        2.17068  -0.00008  -0.00039  -0.00058  -0.00100   2.16968
   A54        2.25159   0.00007   0.00039   0.00062   0.00103   2.25262
   A55        1.94715   0.00001  -0.00004   0.00003   0.00000   1.94715
   A56        2.08280   0.00004   0.00017   0.00040   0.00057   2.08337
   A57        2.24095  -0.00006   0.00001  -0.00027  -0.00026   2.24068
   A58        1.88928   0.00000  -0.00005   0.00010   0.00007   1.88935
   A59        1.87787   0.00000   0.00009  -0.00001   0.00007   1.87794
   A60        1.94461   0.00002  -0.00003  -0.00016  -0.00017   1.94444
   A61        1.87807   0.00000   0.00017   0.00039   0.00055   1.87862
   A62        1.94311  -0.00003  -0.00012  -0.00005  -0.00016   1.94295
   A63        1.92827  -0.00001  -0.00005  -0.00025  -0.00032   1.92795
   A64        1.90120  -0.00007   0.00022  -0.00076  -0.00052   1.90068
   A65        1.89519  -0.00004  -0.00029   0.00039   0.00012   1.89531
   A66        1.94573   0.00003   0.00004   0.00000  -0.00003   1.94570
   A67        1.88187  -0.00002  -0.00017  -0.00062  -0.00080   1.88107
   A68        1.91763   0.00004   0.00002   0.00030   0.00033   1.91796
   A69        1.92089   0.00006   0.00018   0.00066   0.00086   1.92175
   A70        1.91477   0.00000  -0.00018   0.00017  -0.00002   1.91474
   A71        1.91571   0.00007   0.00053   0.00041   0.00092   1.91664
   A72        2.04133   0.00008   0.00001  -0.00006   0.00003   2.04136
   A73        1.84926  -0.00003  -0.00007  -0.00020  -0.00027   1.84899
   A74        1.86638  -0.00004  -0.00043   0.00013  -0.00032   1.86606
   A75        1.86632  -0.00008   0.00011  -0.00049  -0.00040   1.86591
   A76        2.11658   0.00001   0.00004  -0.00008  -0.00016   2.11642
   A77        2.08464   0.00003  -0.00005  -0.00008  -0.00007   2.08457
   A78        2.08197  -0.00004   0.00002   0.00016   0.00023   2.08220
   A79        2.10639   0.00000  -0.00007   0.00011   0.00004   2.10643
   A80        2.11678  -0.00001  -0.00004  -0.00005  -0.00009   2.11669
   A81        2.06001   0.00001   0.00011  -0.00006   0.00005   2.06006
   A82        1.93428   0.00001  -0.00030  -0.00019  -0.00044   1.93383
   A83        1.92951  -0.00006  -0.00055  -0.00181  -0.00238   1.92713
   A84        2.01929   0.00004   0.00156   0.00112   0.00265   2.02195
   A85        1.89460  -0.00001   0.00047   0.00028   0.00075   1.89535
   A86        2.05159  -0.00005  -0.00136  -0.00080  -0.00220   2.04939
   A87        1.60151   0.00007   0.00023   0.00140   0.00167   1.60319
   A88        2.85363   0.00005  -0.00134   0.00109  -0.00038   2.85326
   A89        3.60778   0.00006  -0.00019   0.00218   0.00212   3.60990
    D1       -1.03055   0.00001  -0.00127  -0.00067  -0.00193  -1.03248
    D2        1.07908   0.00000  -0.00111  -0.00050  -0.00161   1.07747
    D3        3.11005   0.00000  -0.00121  -0.00068  -0.00189   3.10816
    D4       -3.11739   0.00000  -0.00119  -0.00070  -0.00189  -3.11928
    D5       -1.00776   0.00000  -0.00103  -0.00053  -0.00157  -1.00933
    D6        1.02321   0.00000  -0.00113  -0.00071  -0.00185   1.02136
    D7        1.08746   0.00000  -0.00123  -0.00086  -0.00209   1.08536
    D8       -3.08610   0.00000  -0.00108  -0.00069  -0.00177  -3.08787
    D9       -1.05513  -0.00001  -0.00118  -0.00087  -0.00205  -1.05718
   D10        1.98004  -0.00001  -0.00133  -0.00119  -0.00253   1.97751
   D11       -1.12078  -0.00001  -0.00177  -0.00160  -0.00339  -1.12417
   D12       -0.14221   0.00000  -0.00143  -0.00127  -0.00271  -0.14492
   D13        3.04015  -0.00001  -0.00188  -0.00168  -0.00356   3.03659
   D14       -2.16336   0.00001  -0.00126  -0.00110  -0.00236  -2.16572
   D15        1.01901   0.00001  -0.00171  -0.00151  -0.00321   1.01579
   D16       -3.10116   0.00000  -0.00029  -0.00042  -0.00071  -3.10186
   D17        0.05909  -0.00001  -0.00101  -0.00124  -0.00225   0.05685
   D18        0.00510   0.00001   0.00010  -0.00006   0.00003   0.00513
   D19       -3.11783  -0.00001  -0.00063  -0.00088  -0.00151  -3.11934
   D20        3.10793  -0.00001   0.00019   0.00031   0.00050   3.10843
   D21       -0.03737   0.00000   0.00047   0.00028   0.00075  -0.03663
   D22       -0.00248  -0.00001  -0.00015   0.00000  -0.00015  -0.00263
   D23        3.13540   0.00000   0.00012  -0.00003   0.00009   3.13549
   D24       -0.00591   0.00000  -0.00001   0.00010   0.00009  -0.00582
   D25        3.10534   0.00002   0.00091   0.00207   0.00299   3.10833
   D26        3.11829   0.00001   0.00067   0.00086   0.00153   3.11981
   D27       -0.05365   0.00003   0.00158   0.00284   0.00442  -0.04922
   D28       -0.00115   0.00002   0.00015   0.00006   0.00021  -0.00094
   D29        3.13415   0.00000  -0.00001  -0.00043  -0.00044   3.13372
   D30       -3.13902   0.00001  -0.00012   0.00009  -0.00003  -3.13905
   D31       -0.00372  -0.00001  -0.00029  -0.00040  -0.00068  -0.00440
   D32        0.00426  -0.00001  -0.00009  -0.00010  -0.00018   0.00407
   D33       -3.10662  -0.00003  -0.00103  -0.00211  -0.00314  -3.10976
   D34       -3.13088   0.00000   0.00008   0.00041   0.00048  -3.13040
   D35        0.04142  -0.00002  -0.00086  -0.00161  -0.00247   0.03895
   D36       -2.60204  -0.00003  -0.00215  -0.00020  -0.00234  -2.60438
   D37        1.57960   0.00001  -0.00217   0.00076  -0.00142   1.57818
   D38       -0.20976  -0.00005  -0.00291  -0.00044  -0.00337  -0.21313
   D39        0.50305  -0.00001  -0.00105   0.00219   0.00116   0.50421
   D40       -1.59850   0.00004  -0.00106   0.00315   0.00208  -1.59641
   D41        2.89534  -0.00003  -0.00180   0.00195   0.00012   2.89546
   D42       -1.06249   0.00001  -0.00005  -0.00022  -0.00028  -1.06278
   D43        3.09250  -0.00001   0.00002  -0.00031  -0.00030   3.09220
   D44        1.06572   0.00000  -0.00006  -0.00023  -0.00031   1.06541
   D45        1.06496   0.00000  -0.00007  -0.00031  -0.00038   1.06458
   D46       -1.06323  -0.00001   0.00000  -0.00040  -0.00040  -1.06363
   D47       -3.09002   0.00000  -0.00008  -0.00032  -0.00041  -3.09043
   D48       -3.14136   0.00001  -0.00012  -0.00021  -0.00033   3.14150
   D49        1.01363  -0.00001  -0.00005  -0.00030  -0.00034   1.01329
   D50       -1.01315   0.00000  -0.00013  -0.00023  -0.00035  -1.01350
   D51       -0.07541   0.00000  -0.00224   0.00126  -0.00097  -0.07638
   D52        3.06580   0.00000  -0.00204   0.00108  -0.00094   3.06486
   D53        2.05403   0.00001  -0.00230   0.00131  -0.00099   2.05303
   D54       -1.08795   0.00001  -0.00210   0.00113  -0.00097  -1.08892
   D55       -2.20540   0.00000  -0.00221   0.00126  -0.00094  -2.20635
   D56        0.93581   0.00000  -0.00201   0.00108  -0.00092   0.93489
   D57        3.13992   0.00000   0.00025  -0.00032  -0.00005   3.13987
   D58       -0.01884  -0.00001  -0.00021  -0.00043  -0.00064  -0.01948
   D59       -0.00134   0.00000   0.00008  -0.00016  -0.00007  -0.00141
   D60        3.12308  -0.00001  -0.00038  -0.00028  -0.00066   3.12242
   D61       -3.14095   0.00000  -0.00014   0.00006  -0.00010  -3.14104
   D62       -0.00102   0.00000  -0.00002   0.00002  -0.00001  -0.00103
   D63        0.00035   0.00000   0.00001  -0.00008  -0.00008   0.00028
   D64        3.14028   0.00000   0.00013  -0.00012   0.00001   3.14029
   D65        0.00185   0.00000  -0.00014   0.00035   0.00019   0.00204
   D66       -3.13473  -0.00003   0.00079  -0.00290  -0.00213  -3.13685
   D67       -3.12376   0.00001   0.00028   0.00046   0.00074  -3.12302
   D68        0.02285  -0.00002   0.00122  -0.00280  -0.00158   0.02127
   D69        0.00080   0.00000  -0.00010   0.00030   0.00021   0.00101
   D70       -3.14075   0.00000   0.00008  -0.00019  -0.00010  -3.14085
   D71       -3.13911   0.00000  -0.00022   0.00035   0.00012  -3.13900
   D72        0.00252   0.00000  -0.00004  -0.00015  -0.00019   0.00233
   D73       -0.00160   0.00000   0.00015  -0.00040  -0.00024  -0.00184
   D74        3.13466   0.00003  -0.00085   0.00305   0.00222   3.13688
   D75        3.13995   0.00000  -0.00004   0.00012   0.00008   3.14002
   D76       -0.00697   0.00002  -0.00104   0.00356   0.00254  -0.00444
   D77        0.50425   0.00002  -0.00092  -0.00254  -0.00345   0.50080
   D78        2.62643  -0.00005  -0.00149  -0.00471  -0.00619   2.62024
   D79       -1.87275   0.00000  -0.00154  -0.00320  -0.00470  -1.87745
   D80       -2.63116  -0.00001   0.00024  -0.00654  -0.00631  -2.63747
   D81       -0.50898  -0.00008  -0.00033  -0.00872  -0.00905  -0.51803
   D82        1.27503  -0.00003  -0.00038  -0.00721  -0.00756   1.26747
   D83       -2.04954  -0.00005  -0.00131  -0.00390  -0.00519  -2.05472
   D84        2.10855  -0.00002  -0.00089  -0.00271  -0.00363   2.10492
   D85        0.01603   0.00001   0.00037  -0.00249  -0.00211   0.01392
   D86        0.90916  -0.00005  -0.00024  -0.00271  -0.00293   0.90623
   D87       -1.21594  -0.00002   0.00018  -0.00153  -0.00138  -1.21732
   D88        2.97473   0.00001   0.00144  -0.00130   0.00014   2.97487
   D89        3.11481  -0.00003  -0.00039   0.00120   0.00080   3.11561
   D90        1.06970   0.00006  -0.00013   0.00214   0.00198   1.07168
   D91       -1.04936   0.00000  -0.00019   0.00106   0.00085  -1.04851
   D92       -1.05740  -0.00003  -0.00055   0.00118   0.00066  -1.05675
   D93       -3.10251   0.00006  -0.00030   0.00213   0.00184  -3.10067
   D94        1.06161  -0.00001  -0.00035   0.00104   0.00071   1.06232
   D95        1.02834  -0.00004  -0.00045   0.00148   0.00103   1.02938
   D96       -1.01677   0.00005  -0.00019   0.00242   0.00222  -1.01455
   D97       -3.13583  -0.00002  -0.00025   0.00133   0.00108  -3.13475
   D98        1.06744   0.00003   0.00067   0.00035   0.00101   1.06845
   D99       -0.95779   0.00004   0.00056   0.00025   0.00082  -0.95697
   D100      -3.08712   0.00003  -0.00004   0.00062   0.00058  -3.08654
   D101      -3.10631  -0.00001   0.00099  -0.00042   0.00056  -3.10575
   D102       1.15164  -0.00001   0.00088  -0.00051   0.00037   1.15201
   D103      -0.97768  -0.00001   0.00028  -0.00014   0.00013  -0.97755
   D104      -1.03662   0.00002   0.00089  -0.00059   0.00030  -1.03632
   D105      -3.06185   0.00002   0.00078  -0.00068   0.00011  -3.06174
   D106       1.09201   0.00002   0.00019  -0.00032  -0.00013   1.09188
   D107       2.98187   0.00003  -0.00410  -0.00241  -0.00651   2.97536
   D108      -0.16008   0.00000  -0.00371  -0.00289  -0.00660  -0.16668
   D109      -1.14770   0.00004  -0.00467  -0.00212  -0.00678  -1.15448
   D110       1.99353   0.00001  -0.00428  -0.00259  -0.00687   1.98666
   D111       0.82706  -0.00005  -0.00490  -0.00251  -0.00742   0.81963
   D112      -2.31490  -0.00009  -0.00452  -0.00299  -0.00751  -2.32241
   D113      -0.69692   0.00002   0.00263  -0.00102   0.00161  -0.69531
   D114       1.49437   0.00003   0.00216  -0.00106   0.00105   1.49542
   D115      -2.74006   0.00005   0.00226   0.00022   0.00247  -2.73759
   D116       2.52125   0.00000   0.00400  -0.00262   0.00141   2.52265
   D117      -1.57065   0.00000   0.00353  -0.00266   0.00085  -1.56980
   D118       0.47811   0.00002   0.00363  -0.00138   0.00226   0.48038
   D119      -3.12428   0.00002  -0.00002  -0.00020  -0.00021  -3.12450
   D120       0.01464   0.00003   0.00094  -0.00052   0.00042   0.01506
   D121       0.01695  -0.00001   0.00036  -0.00066  -0.00030   0.01666
   D122      -3.12731   0.00000   0.00132  -0.00099   0.00033  -3.12698
         Item               Value     Threshold  Converged?
 Maximum Force            0.000127     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.029026     0.001800     NO 
 RMS     Displacement     0.006381     0.001200     NO 
 Predicted change in Energy=-2.204998D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.050746    2.946709    0.317655
      3          6           0       -2.695098    2.522837   -0.172892
      4          6           0       -2.208904    1.311508   -0.636953
      5          7           0       -1.586486    3.383052   -0.195422
      6          6           0       -0.493141    2.708088   -0.649557
      7          7           0       -0.835194    1.432054   -0.927877
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.889157    1.510761    1.478625
     10          6           0        3.997453    0.935664    0.410835
     11          6           0        2.620465    0.906988    0.264556
     12          7           0        4.488882    0.268073   -0.722957
     13          6           0        3.447276   -0.136376   -1.504034
     14          7           0        2.284587    0.238608   -0.932129
     15          1           0       -3.742685    2.458634    2.442865
     16          1           0       -5.075657    3.586135    2.134086
     17          1           0       -3.407497    4.159936    2.052055
     18          1           0       -4.756105    2.130137    0.129755
     19          1           0       -4.407570    3.804999   -0.268486
     20          1           0       -2.751458    0.392721   -0.788424
     21          1           0       -1.600939    4.358961    0.081683
     22          1           0        0.484690    3.147515   -0.767459
     23          1           0        3.568961    3.138993    2.135682
     24          1           0        3.398843    1.639456    3.088145
     25          1           0        4.809700    2.679982    3.308970
     26          1           0        5.459349    0.697612    1.950778
     27          1           0        5.628491    2.177555    1.011851
     28          1           0        1.872630    1.300087    0.932944
     29          1           0        5.470567    0.112674   -0.928532
     30          1           0        3.558349   -0.672441   -2.433056
     31          8           0        0.404559   -0.106021   -3.654176
     32          1           0        0.082438   -0.905359   -4.114303
     33          1           0        0.570771    0.625475   -4.279311
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.091055   -3.316110    3.226095
     36          1           0       -3.560564   -2.694143    2.439598
     37          1           0       -3.446333   -4.402361    2.888514
     38          6           0       -2.282278   -3.890413    1.114477
     39          1           0       -3.101772   -4.145201    0.426402
     40          1           0       -1.640714   -4.778775    1.216496
     41          6           0       -1.465214   -2.706943    0.544527
     42          1           0       -0.624171   -2.478389    1.217186
     43          1           0       -2.087693   -1.801440    0.521162
     44          6           0       -0.883344   -2.879090   -0.847913
     45          8           0       -0.344975   -1.885821   -1.478043
     46          7           0       -0.927367   -4.082927   -1.436184
     47          1           0       -0.530979   -4.222873   -2.360298
     48          1           0       -1.353395   -4.878921   -0.974922
     49         30           0        0.387784   -0.049635   -1.586314
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552530   0.000000
     3  C    2.546884   1.502692   0.000000
     4  C    3.673299   2.641503   1.385301   0.000000
     5  N    3.197942   2.554646   1.403388   2.207634   0.000000
     6  C    4.385565   3.694454   2.260563   2.212338   1.362798
     7  N    4.639349   3.766337   2.284525   1.409342   2.215247
     8  C    8.270360   8.491632   7.340157   7.151613   6.425239
     9  C    9.136502   9.128617   7.827690   7.409308   6.945636
    10  C    8.519981   8.296173   6.902905   6.305393   6.126796
    11  C    7.270703   6.976269   5.572929   4.929417   4.903153
    12  N    9.426763   9.010172   7.549577   6.779122   6.847736
    13  C    8.907978   8.309289   6.824377   5.902590   6.279936
    14  N    7.570720   7.002300   5.530950   4.629223   5.041376
    15  H    1.096151   2.202189   2.818465   3.626798   3.530481
    16  H    1.094886   2.181452   3.481352   4.590301   4.200258
    17  H    1.097789   2.212201   2.852717   4.096454   2.995126
    18  H    2.179678   1.095275   2.119801   2.783205   3.423743
    19  H    2.181776   1.098884   2.141409   3.344757   2.853400
    20  H    4.130195   3.071549   2.217984   1.077719   3.263570
    21  H    3.195390   2.837550   2.152520   3.189519   1.014591
    22  H    5.237663   4.667759   3.294660   3.262423   2.161591
    23  H    7.639131   7.835951   6.704298   6.664153   5.663237
    24  H    7.748397   8.054868   6.967844   6.740233   6.218959
    25  H    9.016496   9.355565   8.274663   8.167241   7.327091
    26  H    9.873483   9.907948   8.621858   8.116362   7.839742
    27  H    9.790304   9.734533   8.414569   8.055641   7.413948
    28  H    6.328656   6.178699   4.856144   4.373057   4.192546
    29  H   10.424781  10.011999   8.547396   7.777949   7.812479
    30  H    9.595096   8.863576   7.377245   6.357928   6.922670
    31  O    7.852026   6.704054   5.351459   4.235942   5.301026
    32  H    8.380526   7.180799   5.916245   4.717701   6.044287
    33  H    8.121085   6.919438   5.579297   4.632925   5.379232
    34  C    6.993275   6.954199   6.638445   5.824744   7.550841
    35  H    7.050959   7.177905   6.783162   6.029252   7.539240
    36  H    6.053802   6.046662   5.898391   5.228517   6.911773
    37  H    7.807060   7.809191   7.608872   6.827038   8.578015
    38  C    7.449125   7.106943   6.554199   5.489342   7.423157
    39  H    7.644059   7.155945   6.707255   5.630595   7.704371
    40  H    8.463332   8.142436   7.507041   6.391373   8.283228
    41  C    6.675795   6.220950   5.420139   4.254046   6.135981
    42  H    6.758033   6.479372   5.588679   4.506943   6.105572
    43  H    5.631035   5.141975   4.421541   3.323607   5.257723
    44  C    7.452476   6.732824   5.737502   4.400310   6.335186
    45  O    7.191456   6.349064   5.163600   3.795336   5.563047
    46  N    8.666050   7.889691   6.953913   5.601877   7.597024
    47  H    9.312197   8.423959   7.414362   6.034461   7.978150
    48  H    9.067098   8.377765   7.565015   6.258397   8.301937
    49  Zn   6.536661   5.683636   4.256705   3.081685   4.197101
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350084   0.000000
     8  C    5.630793   6.114932   0.000000
     9  C    5.910319   6.210124   1.543512   0.000000
    10  C    4.942808   5.039150   2.543850   1.505340   0.000000
    11  C    3.711348   3.693125   3.067918   2.643004   1.385033
    12  N    5.547938   5.453681   3.875025   2.559581   1.404515
    13  C    4.934368   4.596899   4.780758   3.699774   2.262451
    14  N    3.727459   3.340265   4.444269   3.770131   2.285464
    15  H    4.492754   4.568289   7.857488   8.737100   8.146062
    16  H    5.433148   5.656607   9.288982  10.199722   9.608117
    17  H    4.230844   4.789371   7.766099   8.728196   8.241530
    18  H    4.371981   4.120612   9.197232   9.758799   8.839148
    19  H    4.083036   4.339070   9.105249   9.733707   8.907242
    20  H    3.237315   2.184428   7.869416   8.047889   6.876104
    21  H    2.118328   3.189414   6.564182   7.223921   6.570335
    22  H    1.078494   2.170400   4.999058   5.207992   4.315109
    23  H    4.944078   5.629886   1.097093   2.196766   2.830788
    24  H    5.500903   5.839394   1.097037   2.197306   2.832252
    25  H    6.617465   7.167498   1.094360   2.173374   3.478732
    26  H    6.799698   6.960412   2.171665   1.099663   2.136641
    27  H    6.365227   6.789517   2.172098   1.099593   2.136305
    28  H    3.175476   3.288219   2.940407   3.072716   2.218169
    29  H    6.509978   6.442313   4.331788   2.843781   2.154363
    30  H    5.569867   5.098793   5.833158   4.673185   3.296441
    31  O    4.213409   3.366804   7.624016   7.005087   5.524337
    32  H    5.039122   4.056952   8.427071   7.760349   6.260477
    33  H    4.317904   3.722824   7.881567   7.251621   5.816857
    34  C    7.401417   6.383450   9.107928   9.327182   8.471386
    35  H    7.339276   6.432553   8.385190   8.664623   7.941864
    36  H    6.938016   5.982727   9.148470   9.486964   8.626413
    37  H    8.473357   7.444682  10.098553  10.316647   9.489117
    38  C    7.060669   5.881660   9.008034   8.985252   7.951172
    39  H    7.411492   6.170674   9.898287   9.846422   8.730087
    40  H    7.800782   6.619788   9.210376   9.070071   8.068012
    41  C    5.629682   4.438039   7.753615   7.683723   6.567129
    42  H    5.513751   4.465131   6.852074   6.810173   5.802186
    43  H    4.924329   3.758184   7.701970   7.782277   6.673298
    44  C    5.604299   4.312155   7.954622   7.616124   6.321311
    45  O    4.670369   3.398719   7.321687   6.904693   5.512288
    46  N    6.850199   5.539123   9.053413   8.580059   7.269909
    47  H    7.139068   5.841453   9.390118   8.774381   7.402457
    48  H    7.642553   6.332390   9.681801   9.263767   8.022549
    49  Zn   3.042791   2.030916   6.045394   5.664895   4.241358
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207799   0.000000
    13  C    2.213625   1.363306   0.000000
    14  N    1.411241   2.214393   1.348901   0.000000
    15  H    6.902341   9.087337   8.602769   7.255833   0.000000
    16  H    8.360817  10.519156   9.986661   8.647590   1.772968
    17  H    7.079064   9.230389   8.836966   7.528744   1.777502
    18  H    7.478506   9.469118   8.666130   7.367281   2.546646
    19  H    7.620752   9.584531   8.874661   7.612130   3.099386
    20  H    5.498253   7.241709   6.262295   5.040452   3.961283
    21  H    5.456172   7.380294   6.943129   5.753472   3.711266
    22  H    3.262905   4.932213   4.483682   3.424688   5.352703
    23  H    3.063104   4.154546   4.897998   4.412858   7.349655
    24  H    3.019113   4.194446   4.923823   4.400744   7.217262
    25  H    4.147857   4.709210   5.740477   5.506670   8.598978
    26  H    3.308542   2.876659   4.084078   4.312882   9.381940
    27  H    3.349778   2.820352   4.054830   4.326692   9.483973
    28  H    1.077277   3.263714   3.237560   2.185164   5.929069
    29  H    3.190216   1.014946   2.118238   3.188470  10.087312
    30  H    3.263638   2.162151   1.078325   2.169161   9.321123
    31  O    4.614421   5.041199   3.725877   3.326081   7.807112
    32  H    5.375927   5.682862   4.327468   4.035388   8.303280
    33  H    4.992717   5.303488   4.069012   3.780272   8.194755
    34  C    7.423032   8.901435   8.227344   7.265284   6.072657
    35  H    6.985964   8.469767   7.947197   7.005219   6.057145
    36  H    7.476902   9.141666   8.438260   7.357674   5.155996
    37  H    8.478230   9.890567   9.220355   8.305381   6.881838
    38  C    6.911896   8.155843   7.333293   6.487964   6.648895
    39  H    7.635103   8.855283   7.917530   7.076458   6.934517
    40  H    7.168802   8.173377   7.405457   6.722999   7.635598
    41  C    5.461836   6.775581   5.910751   4.991773   5.955984
    42  H    4.784970   6.119683   5.428328   4.523550   5.966710
    43  H    5.437663   7.005858   6.124519   5.038917   4.957840
    44  C    5.277182   6.227445   5.167906   4.445552   6.891760
    45  O    4.430605   5.345614   4.176410   3.424299   6.766997
    46  N    6.354438   6.983957   5.892145   5.407993   8.109566
    47  H    6.567871   6.931702   5.767076   5.465519   8.833344
    48  H    7.127735   7.790201   6.768910   6.279001   8.439769
    49  Zn   3.053802   4.203014   3.061827   2.027043   6.291778
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765995   0.000000
    18  H    2.497876   3.103879   0.000000
    19  H    2.503317   2.551673   1.756483   0.000000
    20  H    4.913335   4.763467   2.807184   3.828405   0.000000
    21  H    4.108927   2.680602   3.863294   2.882129   4.220408
    22  H    6.287194   4.911595   5.413500   4.961397   4.249939
    23  H    8.656175   7.051261   8.622544   8.357550   7.485994
    24  H    8.747397   7.331614   8.688845   8.769073   7.376201
    25  H    9.996087   8.443484  10.095264   9.950975   8.898950
    26  H   10.925362   9.519396  10.474911  10.580032   8.661036
    27  H   10.854598   9.309185  10.422100  10.247456   8.755008
    28  H    7.412655   6.108264   6.728612   6.867236   5.016833
    29  H   11.518134  10.202169  10.477354  10.566291   8.227986
    30  H   10.655530   9.591199   9.140711   9.390883   6.607045
    31  O    8.784575   8.080299   6.778716   7.065094   4.292053
    32  H    9.264007   8.709812   7.116022   7.558964   4.558228
    33  H    9.043191   8.270745   7.076685   7.140025   4.824693
    34  C    7.477553   7.742828   6.435939   8.007290   5.135763
    35  H    7.598771   7.681319   6.808188   8.263687   5.505263
    36  H    6.467668   6.866733   5.480727   7.091543   4.539108
    37  H    8.187791   8.603146   7.211088   8.845981   6.082395
    38  C    8.046200   8.182500   6.583048   8.102396   4.710244
    39  H    8.160022   8.468265   6.496513   8.086634   4.710759
    40  H    9.089143   9.149876   7.656352   9.140122   5.656662
    41  C    7.427302   7.293773   5.865095   7.191928   3.610968
    42  H    7.578581   7.246467   6.284418   7.483468   4.097694
    43  H    6.368313   6.294722   4.767695   6.118621   2.640064
    44  C    8.262381   8.020540   6.406752   7.578453   3.768041
    45  O    8.085118   7.641453   6.178269   7.095994   3.385038
    46  N    9.421765   9.287823   7.464152   8.700270   4.876302
    47  H   10.091293   9.900238   8.025758   9.156984   5.357706
    48  H    9.755939   9.751045   7.869285   9.232416   5.457066
    49  Zn   7.543831   6.735159   5.844305   6.292081   3.269120
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557048   0.000000
    23  H    5.695183   4.235685   0.000000
    24  H    6.436797   5.062827   1.784583   0.000000
    25  H    7.370933   5.961675   1.768255   1.766910   0.000000
    26  H    8.169864   6.175603   3.093234   2.535027   2.489281
    27  H    7.608443   5.528604   2.535552   3.093844   2.489901
    28  H    4.706065   2.868926   2.775913   2.662591   4.021938
    29  H    8.310096   5.839108   4.707879   4.770409   4.998424
    30  H    7.632639   5.178191   5.949833   5.987819   6.765758
    31  O    6.157494   4.350294   7.352960   7.580984   8.697843
    32  H    6.939245   5.271524   8.220398   8.327658   9.502981
    33  H    6.137875   4.324489   7.513924   7.956479   8.931490
    34  C    8.369606   8.176287   9.298433   8.166741   9.929393
    35  H    8.308686   8.022555   8.654082   7.397003   9.142232
    36  H    7.690655   7.795785   9.216722   8.223993   9.984906
    37  H    9.383206   9.263893  10.327300   9.132352  10.885699
    38  C    8.341646   7.792960   9.202848   8.170065   9.913729
    39  H    8.642459   8.214117  10.023961   9.099733  10.838990
    40  H    9.208018   8.442718   9.522429   8.372210  10.080641
    41  C    7.082347   6.308574   7.877161   7.001445   8.719842
    42  H    6.999486   6.067882   7.069722   6.053246   7.778901
    43  H    6.195209   5.724496   7.681945   6.966438   8.684989
    44  C    7.332700   6.180450   8.058672   7.365253   8.977400
    45  O    6.558010   5.150510   7.323023   6.877051   8.386460
    46  N    8.603668   7.397323   9.226664   8.481234  10.058199
    47  H    8.986432   7.608636   9.550938   8.916050  10.407346
    48  H    9.301407   8.236825   9.909208   9.032250  10.652346
    49  Zn   5.115951   3.301770   5.842986   5.811203   7.139184
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760801   0.000000
    28  H    3.776707   3.857806   0.000000
    29  H    2.938146   2.837915   4.221397   0.000000
    30  H    4.970799   4.927002   4.249996   2.556672   0.000000
    31  O    7.590272   7.367224   5.017374   5.756856   3.429046
    32  H    8.262318   8.157237   5.791673   6.341724   3.868178
    33  H    7.919432   7.482371   5.414567   5.958077   3.744178
    34  C    9.373745  10.363077   6.968373   9.739938   8.604132
    35  H    8.645519   9.730088   6.502201   9.284159   8.422039
    36  H    9.648927  10.498125   6.909666  10.039116   8.860528
    37  H   10.305351  11.365280   8.039499  10.698901   9.554945
    38  C    9.037818   9.970508   6.651128   8.961316   7.553361
    39  H    9.953359  10.795252   7.392727   9.666971   8.037025
    40  H    8.996715  10.063485   7.026844   8.893690   7.563826
    41  C    7.843348   8.625390   5.229566   7.630544   6.183961
    42  H    6.901765   7.798445   4.537807   6.961576   5.837738
    43  H    8.077556   8.695554   5.047097   7.930494   6.471463
    44  C    7.800976   8.451768   5.313414   7.023485   5.206786
    45  O    7.219496   7.641524   4.569534   6.173854   4.197652
    46  N    8.666903   9.389664   6.513800   7.667747   5.722483
    47  H    8.870207   9.501365   6.864828   7.540920   5.416038
    48  H    9.277442  10.123628   7.226848   8.454859   6.629167
    49  Zn   6.228175   6.259061   3.220741   5.127738   3.340261
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976944   0.000000
    33  H    0.976476   1.615286   0.000000
    34  C    7.777981   7.712938   8.676100   0.000000
    35  H    7.991927   8.026035   8.885523   1.097678   0.000000
    36  H    7.717166   7.708750   8.557542   1.097798   1.779011
    37  H    8.723227   8.586076   9.632962   1.094986   1.769373
    38  C    6.654379   6.468584   7.591184   1.543807   2.196661
    39  H    6.727588   6.422909   7.641377   2.166437   3.089859
    40  H    7.052745   6.811022   8.018757   2.162866   2.526001
    41  C    5.281093   5.229304   6.206420   2.554488   2.820208
    42  H    5.515123   5.603436   6.424433   2.805702   2.624736
    43  H    5.149680   5.196149   6.000156   2.756105   3.100146
    44  C    4.150147   3.936706   5.115752   3.952925   4.271662
    45  O    2.909475   2.844971   3.871989   4.999987   5.217608
    46  N    4.744396   4.276560   5.700599   4.423112   4.866110
    47  H    4.415633   3.802461   5.329440   5.436979   5.870592
    48  H    5.748859   5.263699   6.702222   4.018200   4.542584
    49  Zn   2.068699   2.686304   2.782353   6.293767   6.322483
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769911   0.000000
    38  C    2.195683   2.182732   0.000000
    39  H    2.523692   2.499370   1.099971   0.000000
    40  H    3.086664   2.489496   1.100544   1.777739   0.000000
    41  C    2.825235   3.506216   1.546945   2.181940   2.185139
    42  H    3.187985   3.802579   2.180293   3.089030   2.514982
    43  H    2.578113   3.770285   2.180298   2.555494   3.089952
    44  C    4.243753   4.780183   2.613573   2.854528   2.905889
    45  O    5.132378   5.917619   3.806927   4.041241   4.160368
    46  N    4.887140   5.015002   2.894602   2.863763   2.833687
    47  H    5.878300   6.006790   3.905335   3.792190   3.786026
    48  H    4.615604   4.419687   2.491096   2.357727   2.212441
    49  Zn   6.228230   7.326034   5.401396   5.744709   5.859634
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.100937   0.000000
    43  H    1.099073   1.756306   0.000000
    44  C    1.518912   2.119520   2.118054   0.000000
    45  O    2.453561   2.773688   2.653489   1.293634   0.000000
    46  N    2.470997   3.115581   3.222227   1.340606   2.273369
    47  H    3.407176   3.981244   4.073022   2.053588   2.504952
    48  H    2.653058   3.331615   3.499765   2.058252   3.198232
    49  Zn   3.877547   3.844804   3.693002   3.188546   1.979960
                   46         47         48         49
    46  N    0.000000
    47  H    1.015231   0.000000
    48  H    1.013839   1.739550   0.000000
    49  Zn   4.244951   4.342706   5.169866   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.276541   -4.440430    1.175820
      2          6           0        3.285713   -3.811840   -0.243735
      3          6           0        2.063742   -2.983872   -0.525407
      4          6           0        1.885586   -1.625486   -0.730607
      5          7           0        0.770571   -3.525474   -0.587643
      6          6           0       -0.131616   -2.529936   -0.816079
      7          7           0        0.515020   -1.348234   -0.906457
      8          6           0       -4.309411   -1.598867    2.842469
      9          6           0       -4.910971   -0.466869    1.982741
     10          6           0       -3.953752    0.060779    0.947672
     11          6           0       -2.625015   -0.222883    0.678768
     12          7           0       -4.310153    1.028553   -0.005772
     13          6           0       -3.238555    1.303435   -0.802466
     14          7           0       -2.186138    0.554153   -0.414485
     15          1           0        3.217961   -3.669445    1.952801
     16          1           0        4.197202   -5.011576    1.333779
     17          1           0        2.435436   -5.132162    1.314344
     18          1           0        4.168349   -3.173317   -0.357183
     19          1           0        3.379429   -4.606217   -0.997213
     20          1           0        2.639374   -0.856559   -0.775691
     21          1           0        0.545462   -4.509076   -0.481592
     22          1           0       -1.194375   -2.685604   -0.913345
     23          1           0       -4.026731   -2.462780    2.228174
     24          1           0       -3.428395   -1.256470    3.399305
     25          1           0       -5.047990   -1.940835    3.574031
     26          1           0       -5.227741    0.358314    2.636949
     27          1           0       -5.819408   -0.832131    1.482310
     28          1           0       -1.972823   -0.905520    1.197592
     29          1           0       -5.226982    1.455990   -0.088452
     30          1           0       -3.252106    2.014364   -1.613134
     31          8           0       -0.415385    0.929209   -3.204929
     32          1           0        0.079857    1.696412   -3.552137
     33          1           0       -0.795343    0.391222   -3.925838
     34          6           0        3.941479    2.249515    3.101536
     35          1           0        3.156742    2.082379    3.850636
     36          1           0        4.375316    1.276889    2.835183
     37          1           0        4.728883    2.845729    3.574315
     38          6           0        3.387314    2.976610    1.857520
     39          1           0        4.210426    3.146316    1.147857
     40          1           0        3.003183    3.960097    2.167996
     41          6           0        2.265197    2.158314    1.176135
     42          1           0        1.427336    2.021738    1.877132
     43          1           0        2.630299    1.148500    0.941747
     44          6           0        1.680802    2.725454   -0.106023
     45          8           0        0.873841    2.030852   -0.840755
     46          7           0        2.006194    3.969683   -0.484494
     47          1           0        1.615139    4.373027   -1.330121
     48          1           0        2.645537    4.535836    0.061931
     49         30           0       -0.313416    0.484669   -1.187133
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1980599      0.1571100      0.1207786
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.6529272873 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000155    0.000143   -0.000608 Ang=   0.07 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09218311     A.U. after    8 cycles
            NFock=  8  Conv=0.81D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47307.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000001940    0.000018458    0.000001498
      3        6          -0.000029832   -0.000019071   -0.000003889
      4        6           0.000005227    0.000041062   -0.000014086
      5        7          -0.000006361    0.000022407   -0.000010625
      6        6           0.000020992   -0.000003989   -0.000013658
      7        7          -0.000013918   -0.000069083    0.000065566
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000197   -0.000014951    0.000013621
     10        6           0.000001237    0.000006931    0.000017497
     11        6          -0.000041217    0.000033285    0.000015567
     12        7          -0.000009205   -0.000036757   -0.000000957
     13        6           0.000016392   -0.000020568    0.000032786
     14        7           0.000072124    0.000016477   -0.000104378
     15        1           0.000010308    0.000009967   -0.000002387
     16        1          -0.000009023   -0.000004563   -0.000007961
     17        1           0.000005458    0.000000947   -0.000008442
     18        1           0.000015008   -0.000011181    0.000001200
     19        1           0.000003414   -0.000001620   -0.000001344
     20        1          -0.000001783    0.000008555   -0.000016279
     21        1           0.000002515    0.000010694   -0.000003797
     22        1           0.000003931   -0.000000298    0.000007142
     23        1          -0.000001167    0.000010758    0.000000553
     24        1           0.000001591   -0.000001144   -0.000002387
     25        1           0.000007314    0.000008480    0.000003167
     26        1           0.000015085   -0.000001825   -0.000001326
     27        1          -0.000006566    0.000010864   -0.000003430
     28        1          -0.000003718    0.000009264    0.000009116
     29        1           0.000000764    0.000000415   -0.000004215
     30        1          -0.000000234    0.000009298   -0.000012686
     31        8          -0.000027480   -0.000032905    0.000038645
     32        1           0.000033871   -0.000000726   -0.000034266
     33        1          -0.000023359    0.000034534    0.000035465
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000108018   -0.000001763   -0.000054555
     36        1           0.000042885   -0.000104046    0.000010808
     37        1          -0.000032703    0.000044448    0.000009046
     38        6           0.000001566    0.000094780   -0.000056917
     39        1           0.000072607    0.000012080    0.000050643
     40        1          -0.000044644    0.000064294    0.000060504
     41        6          -0.000157213   -0.000098305    0.000000452
     42        1           0.000016293   -0.000002537    0.000006342
     43        1           0.000078031   -0.000048319    0.000051607
     44        6          -0.000210416   -0.000124628   -0.000017774
     45        8           0.000175040    0.000078431   -0.000066971
     46        7           0.000078951    0.000076988    0.000043716
     47        1           0.000021068    0.000004353    0.000003033
     48        1          -0.000012126    0.000034493   -0.000014833
     49       30          -0.000103535   -0.000025260   -0.000041119
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000210416 RMS     0.000044071

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000133707 RMS     0.000029239
 Search for a local minimum.
 Step number 105 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105
 DE= -3.48D-06 DEPred=-2.20D-06 R= 1.58D+00
 TightC=F SS=  1.41D+00  RLast= 2.93D-02 DXNew= 1.0607D+00 8.8008D-02
 Trust test= 1.58D+00 RLast= 2.93D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1  1  1  1 -1  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU= -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0  1
 ITU=  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1  1
 ITU=  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00057   0.00080   0.00160   0.00186   0.00229
     Eigenvalues ---    0.00242   0.00251   0.00381   0.00419   0.00517
     Eigenvalues ---    0.00667   0.00790   0.01089   0.01343   0.01439
     Eigenvalues ---    0.01583   0.01907   0.01932   0.02040   0.02051
     Eigenvalues ---    0.02256   0.02276   0.02299   0.02432   0.02977
     Eigenvalues ---    0.03360   0.03455   0.03700   0.03766   0.03986
     Eigenvalues ---    0.04118   0.04159   0.04216   0.04410   0.04503
     Eigenvalues ---    0.04852   0.04942   0.05292   0.05325   0.05373
     Eigenvalues ---    0.05409   0.05472   0.05498   0.05549   0.05589
     Eigenvalues ---    0.05866   0.06489   0.08492   0.09465   0.09544
     Eigenvalues ---    0.09641   0.10616   0.11111   0.11720   0.12657
     Eigenvalues ---    0.12926   0.13035   0.13131   0.14043   0.14532
     Eigenvalues ---    0.15357   0.15510   0.15801   0.15843   0.15908
     Eigenvalues ---    0.15980   0.15992   0.15993   0.16002   0.16027
     Eigenvalues ---    0.16033   0.16053   0.16068   0.16094   0.16127
     Eigenvalues ---    0.16161   0.16219   0.16370   0.16483   0.16630
     Eigenvalues ---    0.20183   0.21140   0.21767   0.22168   0.22998
     Eigenvalues ---    0.23272   0.23632   0.24014   0.24818   0.25084
     Eigenvalues ---    0.25778   0.26227   0.27084   0.27801   0.28006
     Eigenvalues ---    0.28857   0.30801   0.31840   0.32390   0.32637
     Eigenvalues ---    0.32871   0.33591   0.33796   0.33904   0.33931
     Eigenvalues ---    0.33979   0.34014   0.34073   0.34128   0.34165
     Eigenvalues ---    0.34181   0.34241   0.34367   0.34500   0.35292
     Eigenvalues ---    0.36232   0.36331   0.36439   0.36768   0.39003
     Eigenvalues ---    0.39463   0.40256   0.42676   0.43150   0.44904
     Eigenvalues ---    0.45138   0.45152   0.45331   0.45603   0.46904
     Eigenvalues ---    0.50749   0.51028   0.51511   0.51906   0.53379
     Eigenvalues ---    0.53866   0.57238   0.710481000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   105  104  103  102  101
 RFO step:  Lambda=-5.89048441D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.34883    0.03742   -0.47812    0.04027    0.05159
 Iteration  1 RMS(Cart)=  0.01098893 RMS(Int)=  0.00004083
 Iteration  2 RMS(Cart)=  0.00006610 RMS(Int)=  0.00000215
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000215
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624  -0.00001   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00002   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363  -0.00002   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00000   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00002   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353  -0.00001   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842  -0.00013   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208   0.00000   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93386  -0.00001   0.00002  -0.00017  -0.00015   2.93371
    R2        2.07143  -0.00001   0.00001   0.00000   0.00001   2.07143
    R3        2.06903   0.00000   0.00001   0.00000   0.00001   2.06904
    R4        2.07452   0.00000   0.00001  -0.00001   0.00000   2.07452
    R5        2.83968  -0.00003   0.00001   0.00000   0.00001   2.83969
    R6        2.06977   0.00000   0.00001   0.00000   0.00001   2.06978
    R7        2.07659   0.00000   0.00003  -0.00002   0.00002   2.07661
    R8        2.61784  -0.00002   0.00006  -0.00001   0.00004   2.61788
    R9        2.65202   0.00001  -0.00008   0.00001  -0.00007   2.65195
   R10        2.66327  -0.00002  -0.00002  -0.00003  -0.00005   2.66322
   R11        2.03659   0.00000   0.00003   0.00001   0.00004   2.03664
   R12        2.57532   0.00001   0.00001   0.00002   0.00003   2.57535
   R13        1.91730   0.00001   0.00001   0.00002   0.00003   1.91733
   R14        2.55129   0.00001   0.00004   0.00006   0.00010   2.55138
   R15        2.03806   0.00000  -0.00002   0.00000  -0.00001   2.03805
   R16        3.83787  -0.00002  -0.00008   0.00036   0.00028   3.83815
   R17        2.91681   0.00000  -0.00001   0.00016   0.00016   2.91697
   R18        2.07320   0.00001  -0.00001   0.00007   0.00007   2.07327
   R19        2.07310   0.00000   0.00004   0.00005   0.00008   2.07318
   R20        2.06804   0.00001  -0.00002   0.00002   0.00000   2.06804
   R21        2.84468   0.00002  -0.00001   0.00008   0.00007   2.84475
   R22        2.07806   0.00001   0.00000   0.00003   0.00003   2.07809
   R23        2.07793   0.00000   0.00001   0.00004   0.00005   2.07798
   R24        2.61733   0.00003  -0.00001   0.00012   0.00010   2.61744
   R25        2.65415   0.00002  -0.00003  -0.00002  -0.00004   2.65411
   R26        2.66686   0.00005   0.00004   0.00011   0.00015   2.66701
   R27        2.03576   0.00001  -0.00002   0.00007   0.00005   2.03581
   R28        2.57628  -0.00001   0.00003  -0.00001   0.00002   2.57630
   R29        1.91797   0.00000   0.00000   0.00003   0.00003   1.91800
   R30        2.54905  -0.00001  -0.00005   0.00003  -0.00002   2.54903
   R31        2.03774   0.00001  -0.00001   0.00004   0.00003   2.03777
   R32        3.83056   0.00004  -0.00018   0.00063   0.00045   3.83100
   R33        1.84616   0.00001   0.00001   0.00002   0.00003   1.84619
   R34        1.84527   0.00000   0.00000   0.00002   0.00003   1.84530
   R35        3.90927  -0.00004  -0.00013  -0.00006  -0.00019   3.90908
   R36        2.07431  -0.00011  -0.00004  -0.00024  -0.00029   2.07402
   R37        2.07454  -0.00011  -0.00010  -0.00012  -0.00022   2.07432
   R38        2.06922  -0.00001  -0.00013  -0.00003  -0.00016   2.06906
   R39        2.91737  -0.00006   0.00031  -0.00029   0.00002   2.91740
   R40        2.07864  -0.00009  -0.00003  -0.00020  -0.00023   2.07841
   R41        2.07973  -0.00007  -0.00015  -0.00009  -0.00024   2.07949
   R42        2.92330  -0.00011  -0.00035   0.00016  -0.00018   2.92312
   R43        2.08047   0.00002   0.00000  -0.00001  -0.00001   2.08046
   R44        2.07695  -0.00009  -0.00010  -0.00011  -0.00021   2.07674
   R45        2.87033   0.00007   0.00010   0.00008   0.00018   2.87051
   R46        2.44461   0.00013  -0.00013   0.00002  -0.00011   2.44451
   R47        2.53338  -0.00012   0.00005  -0.00005  -0.00001   2.53337
   R48        3.74158  -0.00005  -0.00033  -0.00022  -0.00055   3.74103
   R49        1.91851   0.00000   0.00001   0.00001   0.00003   1.91853
   R50        1.91588  -0.00003   0.00000  -0.00004  -0.00004   1.91584
    A1        1.94298   0.00001  -0.00004   0.00004   0.00000   1.94299
    A2        1.91575  -0.00001   0.00006  -0.00005   0.00001   1.91575
    A3        1.95522  -0.00001   0.00006   0.00004   0.00009   1.95531
    A4        1.88555   0.00001  -0.00006  -0.00001  -0.00007   1.88548
    A5        1.88894   0.00000  -0.00009   0.00002  -0.00007   1.88887
    A6        1.87272   0.00001   0.00007  -0.00004   0.00002   1.87274
    A7        1.97107  -0.00003   0.00009   0.00002   0.00011   1.97118
    A8        1.91294   0.00001  -0.00005   0.00003  -0.00002   1.91292
    A9        1.91215   0.00001   0.00010   0.00005   0.00015   1.91230
   A10        1.89092  -0.00001   0.00007  -0.00005   0.00003   1.89095
   A11        1.91679   0.00001  -0.00010  -0.00011  -0.00021   1.91658
   A12        1.85635   0.00000  -0.00013   0.00006  -0.00006   1.85628
   A13        2.30855  -0.00002   0.00000   0.00004   0.00004   2.30859
   A14        2.14718   0.00001  -0.00004  -0.00002  -0.00006   2.14712
   A15        1.82694   0.00001   0.00005  -0.00001   0.00004   1.82698
   A16        1.91394   0.00001  -0.00007   0.00007   0.00001   1.91395
   A17        2.23428  -0.00001   0.00002  -0.00002   0.00001   2.23428
   A18        2.13484   0.00000   0.00005  -0.00006   0.00000   2.13484
   A19        1.91297  -0.00002   0.00001  -0.00004  -0.00002   1.91294
   A20        2.18212   0.00001  -0.00004  -0.00001  -0.00005   2.18206
   A21        2.18810   0.00000   0.00003   0.00004   0.00008   2.18818
   A22        1.91086   0.00000  -0.00004   0.00006   0.00001   1.91087
   A23        2.16763   0.00000   0.00001   0.00002   0.00003   2.16766
   A24        2.20467   0.00000   0.00002  -0.00007  -0.00005   2.20462
   A25        1.86005   0.00000   0.00005  -0.00008  -0.00004   1.86002
   A26        2.20369   0.00005   0.00025   0.00116   0.00141   2.20509
   A27        2.21908  -0.00005  -0.00027  -0.00105  -0.00131   2.21777
   A28        1.94556   0.00001  -0.00005  -0.00001  -0.00006   1.94550
   A29        1.94638   0.00000  -0.00003   0.00002   0.00000   1.94637
   A30        1.91610   0.00000   0.00001  -0.00004  -0.00002   1.91608
   A31        1.89976   0.00000   0.00000   0.00001   0.00001   1.89977
   A32        1.87773   0.00000   0.00004  -0.00002   0.00002   1.87775
   A33        1.87572   0.00000   0.00003   0.00003   0.00006   1.87578
   A34        1.97385   0.00003  -0.00002   0.00000  -0.00003   1.97382
   A35        1.90841  -0.00001   0.00000  -0.00003  -0.00003   1.90838
   A36        1.90907  -0.00001  -0.00002   0.00001  -0.00001   1.90906
   A37        1.90626  -0.00001   0.00006   0.00003   0.00009   1.90635
   A38        1.90588  -0.00001  -0.00004   0.00000  -0.00004   1.90583
   A39        1.85671   0.00000   0.00003   0.00000   0.00003   1.85674
   A40        2.30736   0.00004  -0.00002  -0.00007  -0.00009   2.30727
   A41        2.14950  -0.00003   0.00005   0.00005   0.00011   2.14960
   A42        1.82633  -0.00001  -0.00003   0.00001  -0.00002   1.82631
   A43        1.91344  -0.00002   0.00003  -0.00006  -0.00004   1.91341
   A44        2.23582   0.00000  -0.00005  -0.00003  -0.00008   2.23573
   A45        2.13379   0.00001   0.00002   0.00009   0.00011   2.13389
   A46        1.91365   0.00002   0.00003   0.00003   0.00006   1.91372
   A47        2.18304   0.00000   0.00002   0.00003   0.00005   2.18309
   A48        2.18649  -0.00001  -0.00005  -0.00006  -0.00011   2.18638
   A49        1.91047   0.00000  -0.00001   0.00000   0.00000   1.91047
   A50        2.16806   0.00000  -0.00001  -0.00005  -0.00005   2.16801
   A51        2.20465   0.00000   0.00001   0.00004   0.00006   2.20471
   A52        1.86088   0.00001  -0.00002   0.00001  -0.00001   1.86088
   A53        2.16968  -0.00004  -0.00042  -0.00080  -0.00122   2.16845
   A54        2.25262   0.00003   0.00044   0.00080   0.00123   2.25386
   A55        1.94715   0.00001   0.00003  -0.00013  -0.00010   1.94705
   A56        2.08337   0.00007   0.00023   0.00056   0.00078   2.08416
   A57        2.24068  -0.00008  -0.00015  -0.00023  -0.00039   2.24030
   A58        1.88935  -0.00002   0.00005  -0.00016  -0.00011   1.88925
   A59        1.87794  -0.00002  -0.00009   0.00035   0.00025   1.87820
   A60        1.94444   0.00005  -0.00010   0.00031   0.00021   1.94465
   A61        1.87862  -0.00004   0.00030  -0.00052  -0.00023   1.87839
   A62        1.94295  -0.00001  -0.00003  -0.00018  -0.00021   1.94274
   A63        1.92795   0.00004  -0.00011   0.00020   0.00008   1.92803
   A64        1.90068  -0.00002  -0.00040   0.00023  -0.00017   1.90051
   A65        1.89531  -0.00005   0.00015  -0.00050  -0.00034   1.89497
   A66        1.94570   0.00005   0.00017  -0.00013   0.00003   1.94573
   A67        1.88107   0.00002  -0.00035   0.00023  -0.00013   1.88094
   A68        1.91796  -0.00001   0.00005   0.00035   0.00040   1.91836
   A69        1.92175   0.00000   0.00036  -0.00017   0.00019   1.92194
   A70        1.91474  -0.00003   0.00006  -0.00040  -0.00034   1.91440
   A71        1.91664  -0.00001   0.00045   0.00015   0.00060   1.91723
   A72        2.04136   0.00009   0.00026   0.00038   0.00065   2.04201
   A73        1.84899   0.00000  -0.00024  -0.00002  -0.00027   1.84873
   A74        1.86606  -0.00002  -0.00028  -0.00035  -0.00063   1.86543
   A75        1.86591  -0.00002  -0.00032   0.00021  -0.00011   1.86581
   A76        2.11642   0.00005  -0.00013   0.00021   0.00006   2.11648
   A77        2.08457   0.00005   0.00002   0.00005   0.00008   2.08465
   A78        2.08220  -0.00010   0.00011  -0.00026  -0.00014   2.08206
   A79        2.10643  -0.00001   0.00004  -0.00015  -0.00011   2.10632
   A80        2.11669  -0.00001  -0.00004   0.00002  -0.00003   2.11667
   A81        2.06006   0.00001   0.00000   0.00014   0.00014   2.06020
   A82        1.93383   0.00001  -0.00029  -0.00093  -0.00122   1.93262
   A83        1.92713  -0.00003  -0.00120  -0.00112  -0.00233   1.92481
   A84        2.02195   0.00002   0.00122   0.00166   0.00288   2.02483
   A85        1.89535   0.00000   0.00021   0.00188   0.00209   1.89744
   A86        2.04939  -0.00003  -0.00095  -0.00190  -0.00285   2.04654
   A87        1.60319   0.00004   0.00107   0.00083   0.00191   1.60509
   A88        2.85326   0.00005   0.00016   0.00154   0.00170   2.85496
   A89        3.60990   0.00005   0.00116  -0.00067   0.00050   3.61040
    D1       -1.03248   0.00001  -0.00127   0.00087  -0.00040  -1.03287
    D2        1.07747   0.00000  -0.00115   0.00084  -0.00030   1.07717
    D3        3.10816   0.00001  -0.00127   0.00096  -0.00031   3.10785
    D4       -3.11928   0.00001  -0.00121   0.00089  -0.00032  -3.11960
    D5       -1.00933  -0.00001  -0.00109   0.00086  -0.00023  -1.00956
    D6        1.02136   0.00000  -0.00121   0.00098  -0.00023   1.02113
    D7        1.08536   0.00001  -0.00137   0.00095  -0.00042   1.08495
    D8       -3.08787  -0.00001  -0.00125   0.00093  -0.00032  -3.08820
    D9       -1.05718   0.00001  -0.00137   0.00105  -0.00033  -1.05751
   D10        1.97751   0.00000  -0.00325   0.00294  -0.00032   1.97719
   D11       -1.12417   0.00000  -0.00354   0.00261  -0.00093  -1.12510
   D12       -0.14492   0.00000  -0.00330   0.00292  -0.00038  -0.14530
   D13        3.03659   0.00001  -0.00358   0.00259  -0.00100   3.03560
   D14       -2.16572   0.00000  -0.00314   0.00293  -0.00021  -2.16593
   D15        1.01579   0.00000  -0.00342   0.00260  -0.00082   1.01497
   D16       -3.10186   0.00002  -0.00018  -0.00019  -0.00038  -3.10224
   D17        0.05685   0.00002  -0.00092  -0.00027  -0.00119   0.05565
   D18        0.00513   0.00001   0.00006   0.00009   0.00015   0.00528
   D19       -3.11934   0.00001  -0.00068   0.00001  -0.00067  -3.12001
   D20        3.10843  -0.00002  -0.00003   0.00035   0.00031   3.10874
   D21       -0.03663  -0.00001   0.00010   0.00046   0.00057  -0.03606
   D22       -0.00263  -0.00001  -0.00025   0.00010  -0.00016  -0.00279
   D23        3.13549   0.00000  -0.00011   0.00021   0.00010   3.13559
   D24       -0.00582  -0.00001   0.00015  -0.00024  -0.00009  -0.00591
   D25        3.10833   0.00000   0.00113   0.00098   0.00211   3.11044
   D26        3.11981  -0.00001   0.00084  -0.00017   0.00067   3.12048
   D27       -0.04922   0.00001   0.00182   0.00105   0.00288  -0.04635
   D28       -0.00094   0.00001   0.00036  -0.00025   0.00010  -0.00083
   D29        3.13372   0.00001  -0.00025  -0.00007  -0.00031   3.13340
   D30       -3.13905   0.00000   0.00022  -0.00037  -0.00015  -3.13920
   D31       -0.00440   0.00000  -0.00038  -0.00018  -0.00057  -0.00496
   D32        0.00407   0.00000  -0.00030   0.00030  -0.00001   0.00406
   D33       -3.10976  -0.00001  -0.00131  -0.00098  -0.00229  -3.11205
   D34       -3.13040   0.00000   0.00031   0.00011   0.00042  -3.12998
   D35        0.03895  -0.00001  -0.00070  -0.00117  -0.00186   0.03709
   D36       -2.60438  -0.00001  -0.00167  -0.00378  -0.00544  -2.60982
   D37        1.57818   0.00000  -0.00095  -0.00479  -0.00574   1.57244
   D38       -0.21313  -0.00003  -0.00215  -0.00597  -0.00812  -0.22125
   D39        0.50421   0.00001  -0.00048  -0.00229  -0.00276   0.50145
   D40       -1.59641   0.00002   0.00025  -0.00331  -0.00306  -1.59947
   D41        2.89546  -0.00002  -0.00095  -0.00448  -0.00543   2.89003
   D42       -1.06278   0.00000  -0.00013  -0.00012  -0.00026  -1.06303
   D43        3.09220  -0.00001  -0.00019  -0.00013  -0.00033   3.09188
   D44        1.06541   0.00000  -0.00022  -0.00012  -0.00034   1.06507
   D45        1.06458   0.00000  -0.00019  -0.00010  -0.00029   1.06429
   D46       -1.06363   0.00000  -0.00025  -0.00011  -0.00036  -1.06399
   D47       -3.09043   0.00000  -0.00027  -0.00009  -0.00037  -3.09079
   D48        3.14150   0.00001  -0.00016  -0.00007  -0.00023   3.14127
   D49        1.01329   0.00000  -0.00022  -0.00008  -0.00030   1.01299
   D50       -1.01350   0.00000  -0.00024  -0.00007  -0.00031  -1.01381
   D51       -0.07638   0.00001  -0.00097  -0.00193  -0.00290  -0.07927
   D52        3.06486   0.00001  -0.00101  -0.00184  -0.00286   3.06200
   D53        2.05303   0.00001  -0.00094  -0.00195  -0.00289   2.05014
   D54       -1.08892   0.00001  -0.00098  -0.00187  -0.00285  -1.09177
   D55       -2.20635   0.00001  -0.00090  -0.00193  -0.00283  -2.20918
   D56        0.93489   0.00001  -0.00094  -0.00185  -0.00279   0.93209
   D57        3.13987   0.00001  -0.00011   0.00028   0.00017   3.14004
   D58       -0.01948   0.00000  -0.00050   0.00005  -0.00045  -0.01993
   D59       -0.00141   0.00001  -0.00007   0.00020   0.00013  -0.00128
   D60        3.12242   0.00000  -0.00047  -0.00002  -0.00048   3.12194
   D61       -3.14104   0.00000   0.00006  -0.00015  -0.00010  -3.14114
   D62       -0.00103   0.00000   0.00010  -0.00010   0.00000  -0.00103
   D63        0.00028   0.00000   0.00002  -0.00009  -0.00006   0.00021
   D64        3.14029   0.00000   0.00006  -0.00004   0.00003   3.14032
   D65        0.00204  -0.00001   0.00010  -0.00025  -0.00015   0.00189
   D66       -3.13685  -0.00003  -0.00116  -0.00225  -0.00341  -3.14026
   D67       -3.12302   0.00000   0.00046  -0.00004   0.00042  -3.12260
   D68        0.02127  -0.00002  -0.00080  -0.00204  -0.00283   0.01844
   D69        0.00101   0.00000   0.00003  -0.00007  -0.00003   0.00098
   D70       -3.14085   0.00000  -0.00003  -0.00012  -0.00014  -3.14099
   D71       -3.13900   0.00000  -0.00001  -0.00012  -0.00012  -3.13912
   D72        0.00233   0.00000  -0.00007  -0.00017  -0.00023   0.00209
   D73       -0.00184   0.00001  -0.00008   0.00019   0.00011  -0.00173
   D74        3.13688   0.00003   0.00126   0.00231   0.00357   3.14046
   D75        3.14002   0.00000  -0.00002   0.00024   0.00022   3.14025
   D76       -0.00444   0.00002   0.00132   0.00236   0.00369  -0.00075
   D77        0.50080   0.00002  -0.00195   0.00709   0.00514   0.50594
   D78        2.62024  -0.00001  -0.00349   0.00635   0.00285   2.62309
   D79       -1.87745   0.00002  -0.00250   0.00763   0.00513  -1.87232
   D80       -2.63747   0.00000  -0.00351   0.00463   0.00112  -2.63635
   D81       -0.51803  -0.00003  -0.00504   0.00388  -0.00116  -0.51919
   D82        1.26747  -0.00001  -0.00405   0.00516   0.00111   1.26858
   D83       -2.05472  -0.00003  -0.00299  -0.00422  -0.00721  -2.06194
   D84        2.10492  -0.00002  -0.00201  -0.00359  -0.00560   2.09932
   D85        0.01392   0.00000  -0.00147  -0.00231  -0.00378   0.01013
   D86        0.90623  -0.00002  -0.00220  -0.00277  -0.00497   0.90126
   D87       -1.21732  -0.00002  -0.00122  -0.00213  -0.00335  -1.22067
   D88        2.97487   0.00000  -0.00068  -0.00085  -0.00154   2.97333
   D89        3.11561   0.00000   0.00017   0.00112   0.00129   3.11690
   D90        1.07168   0.00002   0.00073   0.00100   0.00173   1.07341
   D91       -1.04851   0.00001   0.00007   0.00163   0.00169  -1.04682
   D92       -1.05675   0.00001   0.00014   0.00101   0.00115  -1.05559
   D93       -3.10067   0.00002   0.00070   0.00089   0.00159  -3.09908
   D94        1.06232   0.00001   0.00004   0.00151   0.00156   1.06387
   D95        1.02938  -0.00003   0.00042   0.00036   0.00078   1.03016
   D96       -1.01455  -0.00001   0.00098   0.00024   0.00122  -1.01333
   D97       -3.13475  -0.00002   0.00032   0.00087   0.00118  -3.13356
   D98        1.06845   0.00000   0.00062   0.00104   0.00166   1.07010
   D99       -0.95697   0.00003   0.00062   0.00121   0.00183  -0.95514
   D100      -3.08654   0.00000   0.00049   0.00052   0.00100  -3.08554
   D101      -3.10575   0.00000   0.00025   0.00148   0.00173  -3.10403
   D102       1.15201   0.00003   0.00025   0.00165   0.00190   1.15391
   D103      -0.97755   0.00001   0.00012   0.00095   0.00107  -0.97648
   D104      -1.03632   0.00002   0.00007   0.00186   0.00194  -1.03438
   D105      -3.06174   0.00005   0.00007   0.00204   0.00211  -3.05963
   D106       1.09188   0.00002  -0.00006   0.00134   0.00128   1.09316
   D107       2.97536   0.00003   0.00435  -0.00278   0.00158   2.97694
   D108      -0.16668  -0.00001   0.00451  -0.00308   0.00143  -0.16525
   D109      -1.15448   0.00003   0.00439  -0.00333   0.00106  -1.15342
   D110       1.98666  -0.00001   0.00455  -0.00363   0.00092   1.98758
   D111       0.81963   0.00000   0.00384  -0.00342   0.00042   0.82005
   D112      -2.32241  -0.00004   0.00399  -0.00372   0.00027  -2.32214
   D113      -0.69531   0.00001   0.00169   0.01078   0.01248  -0.68284
   D114       1.49542   0.00001   0.00141   0.00949   0.01089   1.50631
   D115      -2.73759   0.00003   0.00214   0.01138   0.01352  -2.72407
   D116       2.52265   0.00000   0.00139   0.01344   0.01484   2.53749
   D117      -1.56980   0.00000   0.00111   0.01214   0.01325  -1.55655
   D118       0.48038   0.00002   0.00184   0.01404   0.01588   0.49626
   D119      -3.12450   0.00004  -0.00028   0.00068   0.00040  -3.12410
   D120       0.01506   0.00004  -0.00020   0.00147   0.00127   0.01633
   D121       0.01666  -0.00001  -0.00013   0.00038   0.00025   0.01691
   D122      -3.12698   0.00000  -0.00005   0.00117   0.00112  -3.12585
         Item               Value     Threshold  Converged?
 Maximum Force            0.000133     0.000450     YES
 RMS     Force            0.000029     0.000300     YES
 Maximum Displacement     0.071713     0.001800     NO 
 RMS     Displacement     0.010994     0.001200     NO 
 Predicted change in Energy=-2.092850D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.048986    2.947786    0.317493
      3          6           0       -2.693247    2.522366   -0.171476
      4          6           0       -2.207971    1.310612   -0.635459
      5          7           0       -1.583737    3.381391   -0.192810
      6          6           0       -0.490676    2.705310   -0.646014
      7          7           0       -0.833864    1.429670   -0.924992
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.890103    1.512332    1.478062
     10          6           0        3.999260    0.939022    0.408545
     11          6           0        2.622232    0.908235    0.262552
     12          7           0        4.491583    0.276059   -0.727543
     13          6           0        3.450542   -0.127898   -1.509647
     14          7           0        2.287293    0.242931   -0.936201
     15          1           0       -3.745165    2.457631    2.442767
     16          1           0       -5.075666    3.587637    2.132702
     17          1           0       -3.406359    4.158599    2.053808
     18          1           0       -4.755270    2.132384    0.127960
     19          1           0       -4.403641    3.806937   -0.268718
     20          1           0       -2.751286    0.392279   -0.787115
     21          1           0       -1.597431    4.357227    0.084646
     22          1           0        0.487681    3.143740   -0.763193
     23          1           0        3.569669    3.139893    2.136486
     24          1           0        3.398052    1.638758    3.086296
     25          1           0        4.809057    2.678519    3.310340
     26          1           0        5.459819    0.698417    1.949507
     27          1           0        5.629901    2.179819    1.012956
     28          1           0        1.873885    1.297426    0.932691
     29          1           0        5.473494    0.123120   -0.933947
     30          1           0        3.562465   -0.660638   -2.440497
     31          8           0        0.397049   -0.104916   -3.653945
     32          1           0        0.079927   -0.906299   -4.114026
     33          1           0        0.555593    0.628510   -4.278831
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.098986   -3.300821    3.229276
     36          1           0       -3.569807   -2.702643    2.427572
     37          1           0       -3.439472   -4.405275    2.891832
     38          6           0       -2.269169   -3.895199    1.121366
     39          1           0       -3.081197   -4.163969    0.429961
     40          1           0       -1.619634   -4.776143    1.235207
     41          6           0       -1.460079   -2.708133    0.547792
     42          1           0       -0.625226   -2.467211    1.223829
     43          1           0       -2.090304   -1.808453    0.514427
     44          6           0       -0.867445   -2.883930   -0.839747
     45          8           0       -0.333332   -1.890116   -1.472517
     46          7           0       -0.897119   -4.091707   -1.420789
     47          1           0       -0.493030   -4.233871   -2.341236
     48          1           0       -1.320281   -4.888234   -0.957861
     49         30           0        0.389577   -0.050660   -1.586074
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552450   0.000000
     3  C    2.546912   1.502698   0.000000
     4  C    3.673255   2.641552   1.385323   0.000000
     5  N    3.198382   2.554579   1.403350   2.207653   0.000000
     6  C    4.385953   3.694416   2.260526   2.212328   1.362814
     7  N    4.639527   3.766358   2.284530   1.409317   2.215313
     8  C    8.270360   8.490067   7.337898   7.150242   6.421397
     9  C    9.137141   9.127692   7.826132   7.408800   6.942320
    10  C    8.521137   8.295643   6.901671   6.305374   6.123451
    11  C    7.272347   6.976241   5.572084   4.929421   4.900412
    12  N    9.427883   9.009525   7.548304   6.779587   6.843869
    13  C    8.909559   8.309103   6.823543   5.903582   6.276395
    14  N    7.572723   7.002601   5.530499   4.630096   5.038595
    15  H    1.096155   2.202123   2.818686   3.626857   3.531482
    16  H    1.094891   2.181391   3.481373   4.590342   4.200490
    17  H    1.097790   2.212200   2.852662   4.096258   2.995546
    18  H    2.179599   1.095280   2.119831   2.783316   3.423672
    19  H    2.181822   1.098892   2.141267   3.344713   2.852842
    20  H    4.129733   3.071612   2.218028   1.077741   3.263611
    21  H    3.195907   2.837405   2.152471   3.189541   1.014606
    22  H    5.238266   4.667723   3.294624   3.262394   2.161617
    23  H    7.639851   7.835148   6.703145   6.664163   5.660525
    24  H    7.747484   8.052217   6.964034   6.736960   6.213496
    25  H    9.016191   9.353853   8.272364   8.165732   7.323518
    26  H    9.873707   9.906589   8.619620   8.114914   7.835787
    27  H    9.791346   9.734182   8.413977   8.056365   7.411762
    28  H    6.330713   6.179204   4.855756   4.372736   4.191040
    29  H   10.425695  10.011117   8.545959   7.778440   7.808337
    30  H    9.596784   8.863488   7.376578   6.359396   6.919067
    31  O    7.847114   6.697652   5.346039   4.230969   5.296915
    32  H    8.379560   7.179154   5.915229   4.716947   6.043839
    33  H    8.111072   6.907054   5.568843   4.623495   5.371280
    34  C    6.993275   6.954960   6.637495   5.823300   7.548855
    35  H    7.035013   7.164221   6.769621   6.017754   7.525165
    36  H    6.060270   6.050569   5.901197   5.229051   6.915659
    37  H    7.810933   7.814489   7.611368   6.828598   8.578516
    38  C    7.456235   7.116207   6.560215   5.494602   7.426011
    39  H    7.664315   7.178183   6.724530   5.645235   7.717686
    40  H    8.465544   8.148805   7.509969   6.394851   8.281659
    41  C    6.678240   6.224539   5.421823   4.255553   6.135640
    42  H    6.747330   6.470376   5.578482   4.498220   6.093583
    43  H    5.638050   5.147526   4.426058   3.326357   5.262250
    44  C    7.460363   6.743168   5.745274   4.408279   6.339231
    45  O    7.198045   6.357320   5.170290   3.802577   5.566861
    46  N    8.678742   7.906348   6.966549   5.614278   7.604378
    47  H    9.327000   8.443332   7.429370   6.049131   7.987339
    48  H    9.080197   8.394972   7.577626   6.270377   8.309116
    49  Zn   6.538283   5.684636   4.257388   3.082853   4.196919
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350134   0.000000
     8  C    5.626549   6.112542   0.000000
     9  C    5.906579   6.208486   1.543594   0.000000
    10  C    4.938764   5.037672   2.543926   1.505374   0.000000
    11  C    3.707448   3.691443   3.068001   2.643035   1.385088
    12  N    5.543538   5.452539   3.875028   2.559665   1.404492
    13  C    4.930124   4.596082   4.780793   3.699878   2.262492
    14  N    3.723524   3.339176   4.444371   3.770234   2.285545
    15  H    4.493730   4.568827   7.859946   8.740257   8.149868
    16  H    5.433406   5.656784   9.289265  10.200588   9.609483
    17  H    4.231111   4.789367   7.764560   8.727284   8.241102
    18  H    4.371961   4.120672   9.196863   9.759121   8.839945
    19  H    4.082552   4.338825   9.101968   9.730885   8.904626
    20  H    3.237341   2.184422   7.868815   8.048377   6.877383
    21  H    2.118396   3.189513   6.559461   7.219635   6.565971
    22  H    1.078488   2.170414   4.993396   5.202502   4.308705
    23  H    4.941414   5.629264   1.097129   2.196821   2.830929
    24  H    5.494531   5.834660   1.097080   2.197411   2.832213
    25  H    6.613670   7.165209   1.094361   2.173431   3.478798
    26  H    6.795052   6.957580   2.171726   1.099679   2.136747
    27  H    6.363158   6.789596   2.172181   1.099619   2.136323
    28  H    3.172633   3.286393   2.940485   3.072651   2.218198
    29  H    6.505531   6.441267   4.331844   2.843949   2.154378
    30  H    5.565764   5.098416   5.833171   4.673278   3.296474
    31  O    4.211066   3.364117   7.627136   7.010030   5.528974
    32  H    5.039485   4.057302   8.428408   7.762668   6.262590
    33  H    4.313367   3.717618   7.887343   7.260229   5.824667
    34  C    7.398355   6.380467   9.107928   9.328884   8.475197
    35  H    7.326537   6.421528   8.381109   8.664903   7.944898
    36  H    6.940744   5.983401   9.161020   9.499350   8.638806
    37  H    8.471846   7.443382  10.095458  10.314972   9.490151
    38  C    7.060693   5.882339   9.000914   8.979076   7.948020
    39  H    7.419940   6.178608   9.894759   9.841774   8.727763
    40  H    7.796517   6.617856   9.192481   9.054312   8.057199
    41  C    5.627635   4.436514   7.749840   7.681311   6.567002
    42  H    5.501762   4.454957   6.843732   6.805898   5.801119
    43  H    4.927422   3.759789   7.709583   7.789883   6.681514
    44  C    5.605273   4.314573   7.944294   7.605834   6.313320
    45  O    4.671809   3.401660   7.314005   6.896871   5.505794
    46  N    6.853095   5.543953   9.036004   8.561573   7.254601
    47  H    7.143250   5.847873   9.369063   8.751229   7.382465
    48  H    7.645090   6.336687   9.663826   9.244990   8.007591
    49  Zn   3.042027   2.031062   6.044522   5.664505   4.241202
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207805   0.000000
    13  C    2.213674   1.363317   0.000000
    14  N    1.411319   2.214391   1.348889   0.000000
    15  H    6.906353   9.091432   8.607248   7.260363   0.000000
    16  H    8.362673  10.520447   9.988400   8.649763   1.772932
    17  H    7.079363   9.229708   8.836818   7.529295   1.777462
    18  H    7.479585   9.470064   8.667524   7.368864   2.546454
    19  H    7.618899   9.581369   8.871923   7.610274   3.099414
    20  H    5.499337   7.244046   6.265405   5.042996   3.960507
    21  H    5.452775   7.375071   6.938310   5.749838   3.712406
    22  H    3.256677   4.925048   4.476534   3.418074   5.354056
    23  H    3.064240   4.153809   4.897646   4.413421   7.352964
    24  H    3.018127   4.195012   4.924075   4.400295   7.218741
    25  H    4.147906   4.709257   5.740541   5.506768   8.600941
    26  H    3.307830   2.877927   4.084818   4.312736   9.384554
    27  H    3.350537   2.819469   4.054465   4.327098   9.487538
    28  H    1.077302   3.263726   3.237655   2.185320   5.932969
    29  H    3.190252   1.014960   2.118201   3.188454  10.091373
    30  H    3.263721   2.162145   1.078342   2.169195   9.325841
    31  O    4.617019   5.047195   3.731268   3.328687   7.803491
    32  H    5.376828   5.685855   4.330097   4.036306   8.302944
    33  H    4.997339   5.312992   4.076918   3.784261   8.186701
    34  C    7.425694   8.908759   8.236107   7.271385   6.072018
    35  H    6.986237   8.478566   7.957518   7.010622   6.040552
    36  H    7.487797   9.154967   8.450816   7.368649   5.163275
    37  H    8.478843   9.895271   9.227203   8.309964   6.884373
    38  C    6.909150   8.156324   7.336885   6.489919   6.654556
    39  H    7.634421   8.854414   7.919315   7.078690   6.952541
    40  H    7.159025   8.168482   7.405882   6.720877   7.635677
    41  C    5.461204   6.778950   5.916491   4.995379   5.957991
    42  H    4.781598   6.124958   5.436557   4.526960   5.955997
    43  H    5.445350   7.014906   6.133687   5.047361   4.965534
    44  C    5.270050   6.222322   5.166186   4.442852   6.898438
    45  O    4.424544   5.341076   4.174265   3.421286   6.772957
    46  N    6.341836   6.971088   5.884032   5.400406   8.119867
    47  H    6.551780   6.913020   5.753461   5.453996   8.845296
    48  H    7.115608   7.778222   6.762102   6.272473   8.450211
    49  Zn   3.053138   4.203603   3.062893   2.027279   6.294376
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.766015   0.000000
    18  H    2.497880   3.103868   0.000000
    19  H    2.503303   2.551934   1.756452   0.000000
    20  H    4.913084   4.762892   2.807362   3.828695   0.000000
    21  H    4.109127   2.681282   3.863127   2.881406   4.220446
    22  H    6.287614   4.912126   5.413458   4.960783   4.249944
    23  H    8.656923   7.050501   8.622868   8.354857   7.486742
    24  H    8.747078   7.329095   8.687466   8.764903   7.373695
    25  H    9.996053   8.441716  10.094659   9.947703   8.898023
    26  H   10.926005   9.518027  10.474842  10.576921   8.660546
    27  H   10.855641   9.308755  10.422918  10.245104   8.756703
    28  H    7.414942   6.109353   6.729817   6.866467   5.016895
    29  H   11.519201  10.201155  10.478187  10.562710   8.230493
    30  H   10.657359   9.591055   9.142355   9.388008   6.611033
    31  O    8.779000   8.076009   6.771610   7.057548   4.286948
    32  H    9.262678   8.709165   7.113871   7.556677   4.557456
    33  H    9.031903   8.262016   7.063052   7.125827   4.814907
    34  C    7.479058   7.741317   6.438340   8.008401   5.134591
    35  H    7.583795   7.663804   6.796596   8.250310   5.495078
    36  H    6.474734   6.873358   5.483705   7.095060   4.536819
    37  H    8.193904   8.604843   7.218816   8.852069   6.084799
    38  C    8.055561   8.186960   6.595400   8.112410   4.717754
    39  H    8.183192   8.485738   6.522099   8.110015   4.727527
    40  H    9.094090   9.148339   7.667199   9.147772   5.664186
    41  C    7.431092   7.294388   5.870702   7.195650   3.614103
    42  H    7.569257   7.233597   6.278094   7.474560   4.091541
    43  H    6.375656   6.301381   4.773007   6.123516   2.640858
    44  C    8.271986   8.025956   6.419894   7.589364   3.779573
    45  O    8.092782   7.646268   6.188341   7.104432   3.394937
    46  N    9.437154   9.297131   7.484868   8.718459   4.893424
    47  H   10.109038   9.911481   8.049398   9.178387   5.377385
    48  H    9.772148   9.760485   7.890958   9.251379   5.473641
    49  Zn   7.545554   6.736151   5.845771   6.292171   3.271016
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557161   0.000000
    23  H    5.691298   4.231643   0.000000
    24  H    6.430771   5.055076   1.784656   0.000000
    25  H    7.366563   5.956878   1.768299   1.766984   0.000000
    26  H    8.165131   6.169319   3.093288   2.535234   2.489209
    27  H    7.605076   5.525058   2.535471   3.093967   2.490072
    28  H    4.704423   2.864693   2.778397   2.660377   4.021923
    29  H    8.304407   5.831950   4.706700   4.771474   4.998551
    30  H    7.627571   5.171164   5.949190   5.988296   6.765803
    31  O    6.153514   4.349532   7.356860   7.581376   8.701413
    32  H    6.938810   5.272301   8.223069   8.326578   9.504567
    33  H    6.130153   4.323275   7.519840   7.958974   8.938121
    34  C    8.367647   8.172722   9.299540   8.165555   9.928090
    35  H    8.293729   8.010183   8.649314   7.391705   9.136746
    36  H    7.695540   7.798999   9.229955   8.236063   9.997077
    37  H    9.383755   9.261176  10.326092   9.127973  10.880879
    38  C    8.344373   7.790921   9.198642   8.161068   9.904881
    39  H    8.656303   8.219679  10.024602   9.094417  10.833851
    40  H    9.205581   8.435575   9.508144   8.351925  10.060131
    41  C    7.081856   6.305305   7.875387   6.995777   8.714916
    42  H    6.986836   6.055543   7.061849   6.042725   7.769395
    43  H    6.200262   5.727350   7.691066   6.972791   8.692021
    44  C    7.336330   6.178595   8.051856   7.352753   8.965865
    45  O    6.561402   5.149457   7.318422   6.867237   8.378085
    46  N    8.610531   7.396066   9.214252   8.461710  10.038923
    47  H    8.995086   7.607967   9.535613   8.893053  10.384295
    48  H    9.308178   8.235244   9.896334   9.012186  10.632125
    49  Zn   5.115562   3.300144   5.843807   5.808279   7.138284
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760854   0.000000
    28  H    3.775135   3.859108   0.000000
    29  H    2.940316   2.836354   4.221435   0.000000
    30  H    4.971833   4.926340   4.250143   2.556561   0.000000
    31  O    7.594449   7.374464   5.018450   5.763739   3.435279
    32  H    8.263460   8.161634   5.791722   6.345327   3.871578
    33  H    7.927705   7.493875   5.417131   5.969038   3.752686
    34  C    9.374601  10.365328   6.967433   9.748286   8.615430
    35  H    8.646805   9.730630   6.496297   9.295066   8.436167
    36  H    9.660740  10.510670   6.918743  10.053160   8.873397
    37  H   10.302088  11.364293   8.036840  10.704388   9.564683
    38  C    9.029085   9.965586   6.645589   8.962144   7.560239
    39  H    9.944886  10.791976   7.391373   9.665511   8.040591
    40  H    8.977732  10.049405   7.013161   8.889346   7.569830
    41  C    7.839284   8.624167   5.225702   7.634526   6.192581
    42  H    6.897505   7.795252   4.528002   6.968514   5.850448
    43  H    8.083823   8.703815   5.053338   7.939761   6.480961
    44  C    7.787645   8.443314   5.304730   7.018456   5.208601
    45  O    7.209115   7.635580   4.562593   6.169473   4.198313
    46  N    8.643775   9.373214   6.500775   7.654181   5.718385
    47  H    8.841626   9.480311   6.849535   7.520854   5.406005
    48  H    9.253822  10.106756   7.213825   8.442134   6.626612
    49  Zn   6.226460   6.260271   3.219424   5.128517   3.342055
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976962   0.000000
    33  H    0.976490   1.615258   0.000000
    34  C    7.775121   7.711415   8.671167   0.000000
    35  H    7.988913   8.025302   8.880209   1.097527   0.000000
    36  H    7.711613   7.703240   8.549348   1.097681   1.778725
    37  H    8.721192   8.585514   9.629016   1.094902   1.769348
    38  C    6.654213   6.470015   7.589819   1.543820   2.196710
    39  H    6.726990   6.422845   7.639818   2.166229   3.089648
    40  H    7.056286   6.817514   8.021627   2.162530   2.526394
    41  C    5.280176   5.229797   6.204226   2.554444   2.819545
    42  H    5.515266   5.605923   6.423168   2.806130   2.624632
    43  H    5.144346   5.190989   5.992903   2.755751   3.098006
    44  C    4.152297   3.940740   5.117574   3.953256   4.271703
    45  O    2.911876   2.848903   3.874153   5.000079   5.216750
    46  N    4.749353   4.284270   5.706069   4.423950   4.867554
    47  H    4.423089   3.813634   5.338224   5.437861   5.871991
    48  H    5.753105   5.270462   6.706878   4.019277   4.545149
    49  Zn   2.068596   2.686734   2.782044   6.293971   6.320134
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769600   0.000000
    38  C    2.195455   2.182737   0.000000
    39  H    2.522828   2.499480   1.099848   0.000000
    40  H    3.086148   2.488727   1.100417   1.777454   0.000000
    41  C    2.825695   3.506111   1.546848   2.182055   2.185100
    42  H    3.189825   3.802409   2.179954   3.088852   2.513989
    43  H    2.578493   3.770384   2.180568   2.556845   3.090022
    44  C    4.243937   4.780639   2.614089   2.855058   2.907180
    45  O    5.132803   5.917912   3.807368   4.042350   4.161189
    46  N    4.886986   5.016033   2.895459   2.863685   2.836335
    47  H    5.878158   6.007986   3.906274   3.792496   3.788699
    48  H    4.615011   4.420900   2.491925   2.356148   2.216241
    49  Zn   6.230496   7.326386   5.401818   5.747171   5.858903
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.100931   0.000000
    43  H    1.098963   1.756037   0.000000
    44  C    1.519009   2.119120   2.117977   0.000000
    45  O    2.453643   2.772818   2.653595   1.293577   0.000000
    46  N    2.471136   3.115592   3.222111   1.340602   2.273221
    47  H    3.407278   3.980985   4.072929   2.053532   2.504669
    48  H    2.653182   3.332300   3.499374   2.058215   3.198070
    49  Zn   3.877728   3.842538   3.694828   3.188185   1.979669
                   46         47         48         49
    46  N    0.000000
    47  H    1.015244   0.000000
    48  H    1.013816   1.739615   0.000000
    49  Zn   4.244168   4.341488   5.169177   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.287811   -4.434908    1.177445
      2          6           0        3.292177   -3.809436   -0.243424
      3          6           0        2.069092   -2.982417   -0.523071
      4          6           0        1.889820   -1.624481   -0.730414
      5          7           0        0.776065   -3.524738   -0.581069
      6          6           0       -0.127170   -2.530007   -0.808970
      7          7           0        0.518707   -1.348133   -0.903202
      8          6           0       -4.299632   -1.600536    2.849540
      9          6           0       -4.905258   -0.472062    1.987887
     10          6           0       -3.951571    0.053830    0.948622
     11          6           0       -2.622232   -0.226584    0.679006
     12          7           0       -4.312771    1.015640   -0.009007
     13          6           0       -3.243378    1.290382   -0.808726
     14          7           0       -2.187726    0.546750   -0.418709
     15          1           0        3.231921   -3.662233    1.952948
     16          1           0        4.209011   -5.005705    1.333541
     17          1           0        2.447167   -5.126292    1.320442
     18          1           0        4.174302   -3.170971   -0.361142
     19          1           0        3.383594   -4.605322   -0.995602
     20          1           0        2.643116   -0.855208   -0.778267
     21          1           0        0.551732   -4.508259   -0.472499
     22          1           0       -1.190068   -2.686335   -0.903546
     23          1           0       -4.017519   -2.466009    2.237119
     24          1           0       -3.417453   -1.255136    3.402753
     25          1           0       -5.035665   -1.941192    3.584274
     26          1           0       -5.221606    0.354619    2.640433
     27          1           0       -5.814441   -0.840304    1.490949
     28          1           0       -1.966810   -0.904135    1.200473
     29          1           0       -5.231184    1.439562   -0.092380
     30          1           0       -3.260784    1.997207   -1.622922
     31          8           0       -0.410464    0.918909   -3.208511
     32          1           0        0.078966    1.689310   -3.556930
     33          1           0       -0.783787    0.375353   -3.928725
     34          6           0        3.946422    2.259394    3.090153
     35          1           0        3.166827    2.075476    3.840466
     36          1           0        4.391702    1.294929    2.813681
     37          1           0        4.727976    2.861355    3.565153
     38          6           0        3.378476    2.989979    1.854409
     39          1           0        4.196601    3.175260    1.143066
     40          1           0        2.984444    3.966208    2.174773
     41          6           0        2.263101    2.164245    1.171153
     42          1           0        1.429356    2.013898    1.874227
     43          1           0        2.637708    1.160001    0.928494
     44          6           0        1.666957    2.733480   -0.104767
     45          8           0        0.863743    2.035397   -0.840205
     46          7           0        1.977679    3.983379   -0.476815
     47          1           0        1.578229    4.387984   -1.317919
     48          1           0        2.614475    4.552277    0.069691
     49         30           0       -0.313514    0.482455   -1.188809
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978931      0.1572295      0.1207835
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.6451421139 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12337 LenP2D=   47305.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999    0.000566   -0.000280   -0.001256 Ang=   0.16 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09218730     A.U. after    9 cycles
            NFock=  9  Conv=0.50D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12337 LenP2D=   47305.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000181   -0.000000301   -0.000036896
      3        6          -0.000057315   -0.000037493   -0.000030172
      4        6           0.000006279    0.000004946    0.000028931
      5        7           0.000021641    0.000014910    0.000004155
      6        6          -0.000001091    0.000009099   -0.000033366
      7        7           0.000007832   -0.000018628    0.000044334
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000005214    0.000009249    0.000007857
     10        6          -0.000048022    0.000023829    0.000024856
     11        6           0.000022403   -0.000017106    0.000008611
     12        7           0.000023208   -0.000040912   -0.000012617
     13        6          -0.000013322   -0.000017657    0.000035023
     14        7           0.000046265    0.000017568   -0.000036995
     15        1           0.000010752    0.000009636   -0.000007237
     16        1          -0.000006467   -0.000002273   -0.000009486
     17        1           0.000002492    0.000002900   -0.000011966
     18        1           0.000019823   -0.000011808    0.000003093
     19        1          -0.000004161    0.000003334    0.000013884
     20        1          -0.000005070    0.000026745   -0.000028250
     21        1           0.000010723   -0.000001308   -0.000012918
     22        1           0.000008878   -0.000001871    0.000017480
     23        1           0.000008561   -0.000012250    0.000009349
     24        1           0.000023602    0.000015154   -0.000009491
     25        1           0.000003351    0.000002907    0.000007890
     26        1           0.000010055    0.000002476   -0.000012099
     27        1          -0.000017298    0.000000002    0.000010867
     28        1           0.000002469    0.000017297   -0.000016572
     29        1          -0.000007830    0.000016978   -0.000001554
     30        1          -0.000005134    0.000012670   -0.000001464
     31        8          -0.000008607   -0.000091253    0.000029877
     32        1           0.000028268    0.000013320   -0.000038431
     33        1          -0.000029990    0.000034140    0.000052825
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000023907   -0.000010721   -0.000002947
     36        1          -0.000003554   -0.000033589    0.000012648
     37        1          -0.000034120   -0.000011131    0.000026929
     38        6          -0.000022422    0.000075247    0.000003825
     39        1           0.000004862    0.000025335   -0.000007547
     40        1           0.000033215    0.000017023    0.000015314
     41        6           0.000015277   -0.000084152   -0.000037943
     42        1           0.000025494    0.000010418    0.000037455
     43        1          -0.000006329   -0.000022998    0.000045182
     44        6          -0.000277895   -0.000222317   -0.000002136
     45        8           0.000192347    0.000134414   -0.000044030
     46        7           0.000048585    0.000088914    0.000043037
     47        1           0.000012977    0.000002423    0.000007548
     48        1           0.000001223    0.000004888    0.000003865
     49       30          -0.000090282    0.000030035   -0.000041507
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000277895 RMS     0.000043695

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000169701 RMS     0.000024512
 Search for a local minimum.
 Step number 106 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105  106
 DE= -4.19D-06 DEPred=-2.09D-06 R= 2.00D+00
 TightC=F SS=  1.41D+00  RLast= 4.13D-02 DXNew= 1.0607D+00 1.2381D-01
 Trust test= 2.00D+00 RLast= 4.13D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1  1  1  1  1 -1  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1  0
 ITU=  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1 -1
 ITU=  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00066   0.00078   0.00140   0.00179   0.00232
     Eigenvalues ---    0.00244   0.00250   0.00321   0.00421   0.00546
     Eigenvalues ---    0.00630   0.00785   0.01070   0.01341   0.01434
     Eigenvalues ---    0.01578   0.01909   0.01932   0.02043   0.02089
     Eigenvalues ---    0.02198   0.02267   0.02301   0.02429   0.02964
     Eigenvalues ---    0.03378   0.03419   0.03720   0.03785   0.03995
     Eigenvalues ---    0.04116   0.04156   0.04190   0.04391   0.04522
     Eigenvalues ---    0.04871   0.04953   0.05294   0.05327   0.05373
     Eigenvalues ---    0.05383   0.05464   0.05488   0.05555   0.05589
     Eigenvalues ---    0.05861   0.06531   0.08534   0.09475   0.09544
     Eigenvalues ---    0.09642   0.10742   0.11123   0.11728   0.12677
     Eigenvalues ---    0.12930   0.13040   0.13128   0.14023   0.14693
     Eigenvalues ---    0.15408   0.15604   0.15802   0.15851   0.15918
     Eigenvalues ---    0.15946   0.15992   0.15994   0.16003   0.16020
     Eigenvalues ---    0.16034   0.16041   0.16074   0.16088   0.16119
     Eigenvalues ---    0.16178   0.16233   0.16407   0.16412   0.16641
     Eigenvalues ---    0.20140   0.21104   0.21695   0.22198   0.23036
     Eigenvalues ---    0.23291   0.23681   0.24039   0.24883   0.25093
     Eigenvalues ---    0.25686   0.26260   0.26925   0.27949   0.28083
     Eigenvalues ---    0.29253   0.31297   0.31974   0.32433   0.32635
     Eigenvalues ---    0.32954   0.33609   0.33796   0.33865   0.33936
     Eigenvalues ---    0.33984   0.34009   0.34083   0.34133   0.34160
     Eigenvalues ---    0.34183   0.34194   0.34405   0.34607   0.35518
     Eigenvalues ---    0.36234   0.36373   0.36440   0.36764   0.39112
     Eigenvalues ---    0.39474   0.40272   0.42690   0.43151   0.44906
     Eigenvalues ---    0.45140   0.45150   0.45369   0.45619   0.46913
     Eigenvalues ---    0.50749   0.51036   0.51546   0.51920   0.53410
     Eigenvalues ---    0.53868   0.57008   0.714321000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   106  105  104  103  102
 RFO step:  Lambda=-3.66630706D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.54276   -0.41171   -0.35483    0.12299    0.10079
 Iteration  1 RMS(Cart)=  0.01131740 RMS(Int)=  0.00001965
 Iteration  2 RMS(Cart)=  0.00005537 RMS(Int)=  0.00000262
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000262
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624  -0.00001   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00001   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363  -0.00005   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00001   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00003   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353   0.00002   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842  -0.00008   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208  -0.00005   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00009   0.00000   0.00000   0.00000   4.72043
    R1        2.93371   0.00003  -0.00015   0.00010  -0.00005   2.93366
    R2        2.07143  -0.00001  -0.00001   0.00001  -0.00001   2.07143
    R3        2.06904   0.00000  -0.00001   0.00001   0.00000   2.06905
    R4        2.07452   0.00000   0.00003   0.00002   0.00005   2.07457
    R5        2.83969  -0.00003   0.00003  -0.00002   0.00001   2.83970
    R6        2.06978   0.00000   0.00000   0.00001   0.00001   2.06979
    R7        2.07661   0.00000   0.00001   0.00002   0.00003   2.07664
    R8        2.61788  -0.00003  -0.00001  -0.00002  -0.00003   2.61785
    R9        2.65195   0.00004  -0.00003   0.00006   0.00003   2.65198
   R10        2.66322  -0.00001  -0.00002  -0.00001  -0.00003   2.66320
   R11        2.03664  -0.00002   0.00001  -0.00002   0.00000   2.03663
   R12        2.57535  -0.00001   0.00002  -0.00005  -0.00002   2.57533
   R13        1.91733   0.00000   0.00001  -0.00002  -0.00001   1.91732
   R14        2.55138   0.00000   0.00004   0.00000   0.00003   2.55142
   R15        2.03805   0.00001  -0.00001   0.00001   0.00000   2.03805
   R16        3.83815  -0.00002   0.00001  -0.00027  -0.00026   3.83790
   R17        2.91697  -0.00003   0.00005  -0.00008  -0.00002   2.91695
   R18        2.07327  -0.00002   0.00004  -0.00006  -0.00002   2.07325
   R19        2.07318  -0.00003   0.00002  -0.00006  -0.00004   2.07314
   R20        2.06804   0.00001   0.00001   0.00000   0.00001   2.06805
   R21        2.84475   0.00000   0.00006  -0.00005   0.00001   2.84475
   R22        2.07809   0.00000   0.00001  -0.00001   0.00000   2.07809
   R23        2.07798  -0.00002   0.00002  -0.00004  -0.00002   2.07796
   R24        2.61744  -0.00002   0.00009  -0.00005   0.00004   2.61747
   R25        2.65411   0.00002  -0.00001  -0.00001  -0.00002   2.65408
   R26        2.66701   0.00000   0.00010  -0.00005   0.00004   2.66705
   R27        2.03581  -0.00001   0.00002  -0.00003  -0.00001   2.03580
   R28        2.57630  -0.00001   0.00000   0.00003   0.00003   2.57633
   R29        1.91800  -0.00001   0.00001  -0.00002  -0.00001   1.91799
   R30        2.54903  -0.00002  -0.00002  -0.00007  -0.00009   2.54894
   R31        2.03777  -0.00001   0.00001  -0.00002  -0.00001   2.03776
   R32        3.83100   0.00002   0.00026  -0.00007   0.00020   3.83120
   R33        1.84619   0.00000   0.00001  -0.00001   0.00001   1.84620
   R34        1.84530  -0.00001   0.00001  -0.00002  -0.00001   1.84529
   R35        3.90908  -0.00004  -0.00009  -0.00045  -0.00053   3.90855
   R36        2.07402  -0.00002  -0.00018   0.00022   0.00004   2.07406
   R37        2.07432  -0.00002  -0.00010   0.00008  -0.00002   2.07430
   R38        2.06906   0.00004  -0.00008   0.00008   0.00000   2.06907
   R39        2.91740  -0.00006  -0.00007   0.00005  -0.00002   2.91738
   R40        2.07841  -0.00001  -0.00015   0.00012  -0.00003   2.07839
   R41        2.07949   0.00001  -0.00014   0.00013  -0.00001   2.07948
   R42        2.92312  -0.00012   0.00000  -0.00028  -0.00029   2.92283
   R43        2.08046   0.00004   0.00009   0.00008   0.00017   2.08063
   R44        2.07674  -0.00002  -0.00026  -0.00002  -0.00028   2.07646
   R45        2.87051  -0.00003   0.00014  -0.00009   0.00005   2.87056
   R46        2.44451   0.00017  -0.00006   0.00012   0.00006   2.44456
   R47        2.53337  -0.00011   0.00001  -0.00008  -0.00007   2.53330
   R48        3.74103  -0.00004  -0.00034  -0.00034  -0.00068   3.74035
   R49        1.91853   0.00000   0.00001   0.00000   0.00001   1.91855
   R50        1.91584   0.00000  -0.00004   0.00002  -0.00002   1.91581
    A1        1.94299   0.00000   0.00006   0.00005   0.00012   1.94311
    A2        1.91575  -0.00001   0.00000  -0.00005  -0.00005   1.91571
    A3        1.95531  -0.00002   0.00001   0.00005   0.00007   1.95538
    A4        1.88548   0.00001   0.00000   0.00002   0.00002   1.88550
    A5        1.88887   0.00000  -0.00003   0.00001  -0.00002   1.88885
    A6        1.87274   0.00001  -0.00005  -0.00010  -0.00015   1.87260
    A7        1.97118  -0.00003   0.00013   0.00001   0.00014   1.97132
    A8        1.91292   0.00002   0.00001   0.00002   0.00003   1.91295
    A9        1.91230  -0.00001   0.00006   0.00000   0.00006   1.91236
   A10        1.89095  -0.00001  -0.00006  -0.00020  -0.00026   1.89068
   A11        1.91658   0.00003  -0.00011   0.00013   0.00002   1.91660
   A12        1.85628   0.00000  -0.00005   0.00005   0.00000   1.85628
   A13        2.30859  -0.00001   0.00000  -0.00002  -0.00003   2.30856
   A14        2.14712   0.00002   0.00001   0.00002   0.00003   2.14715
   A15        1.82698   0.00000   0.00001  -0.00001   0.00001   1.82698
   A16        1.91395   0.00001   0.00000  -0.00003  -0.00003   1.91393
   A17        2.23428  -0.00001   0.00002  -0.00005  -0.00003   2.23425
   A18        2.13484   0.00000  -0.00001   0.00007   0.00006   2.13490
   A19        1.91294   0.00000   0.00001   0.00001   0.00002   1.91296
   A20        2.18206   0.00001  -0.00005   0.00006   0.00001   2.18208
   A21        2.18818  -0.00001   0.00004  -0.00007  -0.00003   2.18815
   A22        1.91087  -0.00001  -0.00003  -0.00003  -0.00006   1.91082
   A23        2.16766   0.00000   0.00003   0.00004   0.00007   2.16774
   A24        2.20462   0.00000   0.00000  -0.00001  -0.00001   2.20461
   A25        1.86002   0.00001   0.00001   0.00005   0.00005   1.86007
   A26        2.20509   0.00002   0.00068   0.00039   0.00106   2.20615
   A27        2.21777  -0.00003  -0.00065  -0.00042  -0.00106   2.21671
   A28        1.94550   0.00000  -0.00004   0.00002  -0.00002   1.94548
   A29        1.94637   0.00000  -0.00001  -0.00003  -0.00004   1.94633
   A30        1.91608   0.00000   0.00001  -0.00001   0.00001   1.91608
   A31        1.89977   0.00000  -0.00001   0.00003   0.00002   1.89979
   A32        1.87775   0.00000  -0.00002   0.00002   0.00000   1.87775
   A33        1.87578   0.00000   0.00006  -0.00003   0.00003   1.87581
   A34        1.97382   0.00002   0.00007  -0.00010  -0.00004   1.97379
   A35        1.90838  -0.00001  -0.00005   0.00004  -0.00001   1.90836
   A36        1.90906   0.00000  -0.00002   0.00002   0.00000   1.90905
   A37        1.90635  -0.00001   0.00004  -0.00002   0.00002   1.90637
   A38        1.90583   0.00000  -0.00005   0.00007   0.00002   1.90585
   A39        1.85674   0.00000   0.00001   0.00001   0.00002   1.85675
   A40        2.30727   0.00003   0.00003  -0.00003   0.00000   2.30727
   A41        2.14960  -0.00003  -0.00001   0.00003   0.00002   2.14962
   A42        1.82631   0.00000  -0.00002   0.00000  -0.00002   1.82629
   A43        1.91341   0.00000  -0.00003   0.00004   0.00001   1.91342
   A44        2.23573   0.00000  -0.00003   0.00000  -0.00004   2.23570
   A45        2.13389   0.00000   0.00005  -0.00003   0.00003   2.13392
   A46        1.91372  -0.00001   0.00004  -0.00005  -0.00001   1.91371
   A47        2.18309   0.00000   0.00002   0.00001   0.00003   2.18312
   A48        2.18638   0.00001  -0.00006   0.00004  -0.00002   2.18636
   A49        1.91047   0.00001   0.00001   0.00004   0.00005   1.91051
   A50        2.16801   0.00000  -0.00003   0.00001  -0.00002   2.16799
   A51        2.20471  -0.00001   0.00002  -0.00005  -0.00003   2.20468
   A52        1.86088   0.00000   0.00000  -0.00003  -0.00003   1.86085
   A53        2.16845   0.00000  -0.00066  -0.00021  -0.00087   2.16758
   A54        2.25386   0.00000   0.00066   0.00024   0.00090   2.25475
   A55        1.94705   0.00001  -0.00003  -0.00005  -0.00009   1.94696
   A56        2.08416   0.00009   0.00052   0.00038   0.00090   2.08506
   A57        2.24030  -0.00010  -0.00028  -0.00037  -0.00065   2.23964
   A58        1.88925  -0.00001  -0.00008   0.00010   0.00002   1.88927
   A59        1.87820  -0.00002   0.00019  -0.00020  -0.00001   1.87818
   A60        1.94465   0.00001   0.00022  -0.00009   0.00013   1.94478
   A61        1.87839  -0.00003  -0.00020  -0.00001  -0.00020   1.87819
   A62        1.94274   0.00001  -0.00017   0.00014  -0.00003   1.94271
   A63        1.92803   0.00002   0.00003   0.00005   0.00008   1.92811
   A64        1.90051   0.00000  -0.00018   0.00019   0.00001   1.90052
   A65        1.89497   0.00001  -0.00020   0.00005  -0.00015   1.89482
   A66        1.94573   0.00000   0.00002   0.00002   0.00003   1.94576
   A67        1.88094   0.00002  -0.00028   0.00012  -0.00016   1.88078
   A68        1.91836  -0.00001   0.00034  -0.00027   0.00007   1.91843
   A69        1.92194  -0.00002   0.00029  -0.00010   0.00019   1.92213
   A70        1.91440   0.00000  -0.00028  -0.00006  -0.00034   1.91406
   A71        1.91723  -0.00003   0.00053  -0.00017   0.00036   1.91759
   A72        2.04201  -0.00001   0.00019  -0.00007   0.00013   2.04213
   A73        1.84873   0.00000  -0.00022   0.00010  -0.00012   1.84860
   A74        1.86543   0.00001  -0.00034   0.00008  -0.00026   1.86516
   A75        1.86581   0.00003   0.00005   0.00015   0.00020   1.86601
   A76        2.11648  -0.00001   0.00020  -0.00021  -0.00002   2.11646
   A77        2.08465   0.00003  -0.00007   0.00014   0.00007   2.08472
   A78        2.08206  -0.00002  -0.00013   0.00007  -0.00005   2.08201
   A79        2.10632   0.00000  -0.00003  -0.00006  -0.00009   2.10624
   A80        2.11667   0.00000  -0.00004   0.00001  -0.00003   2.11664
   A81        2.06020   0.00001   0.00007   0.00004   0.00012   2.06031
   A82        1.93262   0.00000  -0.00059  -0.00054  -0.00113   1.93148
   A83        1.92481  -0.00001  -0.00092  -0.00014  -0.00106   1.92375
   A84        2.02483   0.00003   0.00118   0.00124   0.00241   2.02724
   A85        1.89744   0.00001   0.00070   0.00012   0.00081   1.89826
   A86        2.04654  -0.00003  -0.00104  -0.00107  -0.00212   2.04442
   A87        1.60509   0.00000   0.00090   0.00059   0.00149   1.60658
   A88        2.85496   0.00007   0.00065   0.00226   0.00290   2.85786
   A89        3.61040   0.00004   0.00077   0.00114   0.00193   3.61234
    D1       -1.03287   0.00002   0.00059   0.00099   0.00158  -1.03129
    D2        1.07717   0.00000   0.00060   0.00076   0.00136   1.07853
    D3        3.10785   0.00001   0.00058   0.00083   0.00141   3.10927
    D4       -3.11960   0.00001   0.00055   0.00097   0.00151  -3.11809
    D5       -1.00956  -0.00001   0.00056   0.00073   0.00129  -1.00827
    D6        1.02113   0.00000   0.00055   0.00080   0.00135   1.02247
    D7        1.08495   0.00001   0.00060   0.00109   0.00168   1.08663
    D8       -3.08820  -0.00001   0.00061   0.00085   0.00146  -3.08673
    D9       -1.05751   0.00000   0.00060   0.00092   0.00152  -1.05599
   D10        1.97719   0.00001   0.00355   0.00186   0.00541   1.98260
   D11       -1.12510   0.00002   0.00294   0.00204   0.00498  -1.12012
   D12       -0.14530   0.00001   0.00350   0.00197   0.00546  -0.13984
   D13        3.03560   0.00002   0.00288   0.00215   0.00503   3.04063
   D14       -2.16593  -0.00001   0.00365   0.00196   0.00560  -2.16032
   D15        1.01497   0.00000   0.00303   0.00214   0.00517   1.02014
   D16       -3.10224   0.00002  -0.00047   0.00026  -0.00021  -3.10245
   D17        0.05565   0.00002  -0.00087   0.00041  -0.00046   0.05519
   D18        0.00528   0.00001   0.00007   0.00010   0.00017   0.00545
   D19       -3.12001   0.00002  -0.00034   0.00025  -0.00008  -3.12009
   D20        3.10874  -0.00002   0.00040  -0.00035   0.00005   3.10880
   D21       -0.03606  -0.00001   0.00064   0.00005   0.00069  -0.03537
   D22       -0.00279  -0.00001  -0.00007  -0.00020  -0.00027  -0.00306
   D23        3.13559   0.00000   0.00017   0.00019   0.00036   3.13596
   D24       -0.00591  -0.00001  -0.00004   0.00003  -0.00001  -0.00592
   D25        3.11044   0.00000   0.00162   0.00073   0.00235   3.11279
   D26        3.12048  -0.00001   0.00033  -0.00011   0.00023   3.12071
   D27       -0.04635   0.00000   0.00199   0.00059   0.00258  -0.04377
   D28       -0.00083   0.00000   0.00005   0.00024   0.00028  -0.00055
   D29        3.13340   0.00001  -0.00006   0.00040   0.00035   3.13375
   D30       -3.13920   0.00000  -0.00019  -0.00016  -0.00035  -3.13956
   D31       -0.00496   0.00000  -0.00030   0.00001  -0.00029  -0.00525
   D32        0.00406   0.00000  -0.00001  -0.00016  -0.00017   0.00389
   D33       -3.11205  -0.00001  -0.00170  -0.00088  -0.00258  -3.11463
   D34       -3.12998   0.00000   0.00010  -0.00033  -0.00023  -3.13021
   D35        0.03709  -0.00001  -0.00160  -0.00105  -0.00265   0.03444
   D36       -2.60982   0.00000  -0.00178  -0.00229  -0.00408  -2.61390
   D37        1.57244   0.00000  -0.00167  -0.00199  -0.00366   1.56877
   D38       -0.22125  -0.00001  -0.00280  -0.00323  -0.00603  -0.22728
   D39        0.50145   0.00001   0.00022  -0.00145  -0.00123   0.50022
   D40       -1.59947   0.00001   0.00034  -0.00115  -0.00081  -1.60029
   D41        2.89003   0.00000  -0.00079  -0.00239  -0.00318   2.88684
   D42       -1.06303   0.00000  -0.00010  -0.00003  -0.00014  -1.06317
   D43        3.09188   0.00000  -0.00016   0.00003  -0.00013   3.09175
   D44        1.06507   0.00000  -0.00013  -0.00001  -0.00014   1.06493
   D45        1.06429   0.00000  -0.00015   0.00000  -0.00015   1.06414
   D46       -1.06399   0.00000  -0.00020   0.00006  -0.00014  -1.06413
   D47       -3.09079   0.00001  -0.00018   0.00002  -0.00015  -3.09095
   D48        3.14127   0.00000  -0.00007  -0.00006  -0.00013   3.14114
   D49        1.01299   0.00000  -0.00012   0.00000  -0.00012   1.01287
   D50       -1.01381   0.00000  -0.00010  -0.00004  -0.00013  -1.01395
   D51       -0.07927   0.00002  -0.00036   0.00212   0.00177  -0.07751
   D52        3.06200   0.00002  -0.00037   0.00236   0.00199   3.06399
   D53        2.05014   0.00002  -0.00035   0.00209   0.00174   2.05188
   D54       -1.09177   0.00002  -0.00036   0.00233   0.00196  -1.08981
   D55       -2.20918   0.00001  -0.00034   0.00212   0.00178  -2.20740
   D56        0.93209   0.00001  -0.00036   0.00236   0.00201   0.93410
   D57        3.14004   0.00001   0.00005   0.00004   0.00009   3.14014
   D58       -0.01993   0.00001  -0.00026   0.00046   0.00020  -0.01973
   D59       -0.00128   0.00001   0.00006  -0.00017  -0.00010  -0.00138
   D60        3.12194   0.00001  -0.00025   0.00025   0.00001   3.12194
   D61       -3.14114  -0.00001  -0.00005  -0.00010  -0.00016  -3.14130
   D62       -0.00103  -0.00001   0.00004  -0.00040  -0.00036  -0.00140
   D63        0.00021  -0.00001  -0.00006   0.00008   0.00002   0.00023
   D64        3.14032  -0.00001   0.00003  -0.00022  -0.00019   3.14013
   D65        0.00189   0.00000  -0.00004   0.00020   0.00015   0.00204
   D66       -3.14026  -0.00001  -0.00217  -0.00075  -0.00292   3.14001
   D67       -3.12260   0.00000   0.00025  -0.00020   0.00005  -3.12254
   D68        0.01844  -0.00001  -0.00188  -0.00114  -0.00302   0.01542
   D69        0.00098   0.00001   0.00004   0.00004   0.00008   0.00106
   D70       -3.14099   0.00000   0.00000  -0.00031  -0.00031  -3.14130
   D71       -3.13912   0.00001  -0.00005   0.00034   0.00028  -3.13884
   D72        0.00209   0.00000  -0.00009  -0.00002  -0.00011   0.00198
   D73       -0.00173   0.00000   0.00000  -0.00014  -0.00014  -0.00187
   D74        3.14046   0.00001   0.00227   0.00086   0.00314  -3.13959
   D75        3.14025   0.00000   0.00004   0.00022   0.00026   3.14051
   D76       -0.00075   0.00001   0.00231   0.00123   0.00354   0.00279
   D77        0.50594   0.00002   0.00271   0.00247   0.00518   0.51112
   D78        2.62309   0.00001   0.00165   0.00203   0.00368   2.62677
   D79       -1.87232   0.00001   0.00267   0.00232   0.00500  -1.86732
   D80       -2.63635   0.00001   0.00008   0.00130   0.00138  -2.63497
   D81       -0.51919   0.00000  -0.00098   0.00086  -0.00012  -0.51931
   D82        1.26858  -0.00001   0.00004   0.00115   0.00120   1.26978
   D83       -2.06194  -0.00002  -0.00365  -0.00245  -0.00610  -2.06804
   D84        2.09932  -0.00002  -0.00279  -0.00177  -0.00456   2.09476
   D85        0.01013   0.00001  -0.00219  -0.00088  -0.00307   0.00706
   D86        0.90126  -0.00003  -0.00211  -0.00279  -0.00490   0.89636
   D87       -1.22067  -0.00003  -0.00125  -0.00210  -0.00335  -1.22403
   D88        2.97333   0.00000  -0.00065  -0.00121  -0.00186   2.97147
   D89        3.11690   0.00001   0.00130  -0.00041   0.00088   3.11778
   D90        1.07341  -0.00001   0.00184  -0.00069   0.00115   1.07456
   D91       -1.04682   0.00000   0.00161  -0.00062   0.00099  -1.04583
   D92       -1.05559   0.00002   0.00123  -0.00025   0.00098  -1.05461
   D93       -3.09908   0.00000   0.00178  -0.00053   0.00125  -3.09783
   D94        1.06387   0.00001   0.00154  -0.00045   0.00109   1.06496
   D95        1.03016   0.00001   0.00089  -0.00014   0.00076   1.03092
   D96       -1.01333  -0.00002   0.00144  -0.00042   0.00103  -1.01231
   D97       -3.13356   0.00000   0.00121  -0.00034   0.00087  -3.13269
   D98        1.07010   0.00000   0.00292   0.00021   0.00313   1.07323
   D99       -0.95514   0.00002   0.00304   0.00022   0.00326  -0.95188
   D100      -3.08554   0.00001   0.00238   0.00022   0.00260  -3.08294
   D101      -3.10403  -0.00001   0.00293   0.00028   0.00321  -3.10082
   D102       1.15391   0.00001   0.00305   0.00029   0.00334   1.15726
   D103      -0.97648   0.00001   0.00239   0.00028   0.00268  -0.97381
   D104      -1.03438   0.00000   0.00297   0.00019   0.00317  -1.03121
   D105      -3.05963   0.00002   0.00309   0.00021   0.00330  -3.05633
   D106       1.09316   0.00001   0.00243   0.00020   0.00264   1.09580
   D107       2.97694   0.00001  -0.00486  -0.00052  -0.00539   2.97155
   D108      -0.16525  -0.00004  -0.00560  -0.00114  -0.00674  -0.17199
   D109      -1.15342   0.00002  -0.00537  -0.00058  -0.00595  -1.15937
   D110       1.98758  -0.00003  -0.00610  -0.00120  -0.00731   1.98027
   D111       0.82005   0.00004  -0.00575  -0.00037  -0.00612   0.81393
   D112      -2.32214  -0.00002  -0.00648  -0.00099  -0.00747  -2.32961
   D113      -0.68284   0.00000   0.00456   0.00436   0.00892  -0.67391
   D114       1.50631   0.00001   0.00377   0.00401   0.00777   1.51408
   D115      -2.72407   0.00001   0.00493   0.00424   0.00916  -2.71490
   D116       2.53749  -0.00001   0.00587   0.00436   0.01024   2.54772
   D117      -1.55655   0.00000   0.00508   0.00400   0.00908  -1.54746
   D118       0.49626   0.00001   0.00624   0.00424   0.01048   0.50673
   D119      -3.12410   0.00004   0.00081   0.00052   0.00132  -3.12277
   D120       0.01633   0.00002   0.00138   0.00070   0.00208   0.01841
   D121       0.01691  -0.00001   0.00009  -0.00009   0.00000   0.01691
   D122      -3.12585  -0.00003   0.00066   0.00009   0.00075  -3.12510
         Item               Value     Threshold  Converged?
 Maximum Force            0.000169     0.000450     YES
 RMS     Force            0.000023     0.000300     YES
 Maximum Displacement     0.065224     0.001800     NO 
 RMS     Displacement     0.011324     0.001200     NO 
 Predicted change in Energy=-1.228159D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.050308    2.938613    0.319724
      3          6           0       -2.694148    2.514253   -0.169015
      4          6           0       -2.207537    1.302533   -0.631635
      5          7           0       -1.585770    3.374723   -0.192090
      6          6           0       -0.491974    2.699415   -0.644643
      7          7           0       -0.833707    1.422980   -0.921845
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.891791    1.520364    1.473597
     10          6           0        4.001654    0.946766    0.403641
     11          6           0        2.624538    0.911319    0.259358
     12          7           0        4.494875    0.288561   -0.734807
     13          6           0        3.454252   -0.117141   -1.516594
     14          7           0        2.290443    0.248018   -0.940767
     15          1           0       -3.740115    2.462935    2.447429
     16          1           0       -5.076335    3.584960    2.132932
     17          1           0       -3.409878    4.163015    2.047357
     18          1           0       -4.754265    2.119797    0.136313
     19          1           0       -4.408639    3.793016   -0.271203
     20          1           0       -2.749742    0.383285   -0.781695
     21          1           0       -1.600524    4.350828    0.084351
     22          1           0        0.485851    3.138830   -0.762590
     23          1           0        3.564746    3.138891    2.140825
     24          1           0        3.402213    1.633242    3.085052
     25          1           0        4.808560    2.678996    3.310560
     26          1           0        5.466439    0.707480    1.940818
     27          1           0        5.627353    2.193281    1.009623
     28          1           0        1.875683    1.296044    0.931501
     29          1           0        5.477056    0.139863   -0.943005
     30          1           0        3.566895   -0.646799   -2.449106
     31          8           0        0.392127   -0.108747   -3.652731
     32          1           0        0.080685   -0.912675   -4.112261
     33          1           0        0.542592    0.626198   -4.277819
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.104520   -3.295263    3.233238
     36          1           0       -3.571936   -2.705114    2.419390
     37          1           0       -3.439557   -4.405148    2.891991
     38          6           0       -2.259361   -3.899366    1.126806
     39          1           0       -3.066205   -4.172714    0.431161
     40          1           0       -1.608910   -4.778567    1.248569
     41          6           0       -1.449060   -2.713010    0.553882
     42          1           0       -0.617315   -2.469957    1.233131
     43          1           0       -2.079551   -1.813888    0.515726
     44          6           0       -0.849751   -2.891617   -0.830458
     45          8           0       -0.319147   -1.897458   -1.465696
     46          7           0       -0.868270   -4.102494   -1.405391
     47          1           0       -0.458516   -4.246531   -2.323045
     48          1           0       -1.288950   -4.899336   -0.940771
     49         30           0        0.392095   -0.054220   -1.585136
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552425   0.000000
     3  C    2.547012   1.502703   0.000000
     4  C    3.675313   2.641524   1.385306   0.000000
     5  N    3.196205   2.554622   1.403368   2.207660   0.000000
     6  C    4.384937   3.694450   2.260548   2.212375   1.362804
     7  N    4.640482   3.766319   2.284484   1.409303   2.215274
     8  C    8.270360   8.490038   7.337560   7.149256   6.421758
     9  C    9.137392   9.127101   7.825117   7.408097   6.940602
    10  C    8.522071   8.295094   6.900631   6.304952   6.121207
    11  C    7.274138   6.976183   5.571474   4.929083   4.898863
    12  N    9.428830   9.008605   7.546912   6.779462   6.840554
    13  C    8.911152   8.308316   6.822245   5.903768   6.272898
    14  N    7.574975   7.002375   5.529699   4.630269   5.036053
    15  H    1.096151   2.202184   2.818237   3.629871   3.526984
    16  H    1.094893   2.181334   3.481406   4.591548   4.199282
    17  H    1.097815   2.212244   2.853592   4.099388   2.993977
    18  H    2.179606   1.095288   2.119647   2.782712   3.423748
    19  H    2.181859   1.098909   2.141298   3.343242   2.854789
    20  H    4.133153   3.071531   2.217993   1.077739   3.263612
    21  H    3.191586   2.837462   2.152490   3.189545   1.014603
    22  H    5.236534   4.667786   3.294666   3.262433   2.161650
    23  H    7.635131   7.832340   6.700693   6.661681   5.659145
    24  H    7.752479   8.055501   6.966401   6.737390   6.217104
    25  H    9.015705   9.353718   8.271953   8.164629   7.323937
    26  H    9.877598   9.908298   8.620383   8.115510   7.835632
    27  H    9.787560   9.730807   8.410683   8.054357   7.407365
    28  H    6.333006   6.179779   4.855772   4.372199   4.191064
    29  H   10.426255  10.009902   8.544317   7.778285   7.804595
    30  H    9.598424   8.862471   7.375075   6.359808   6.914963
    31  O    7.845138   6.693432   5.342425   4.228118   5.293645
    32  H    8.381892   7.179138   5.915465   4.717824   6.043723
    33  H    8.103679   6.897782   5.560891   4.616848   5.364465
    34  C    6.993275   6.945912   6.629056   5.814547   7.542125
    35  H    7.029040   7.150934   6.758214   6.007294   7.516028
    36  H    6.061744   6.040620   5.891702   5.218389   6.908625
    37  H    7.810822   7.805152   7.602861   6.819930   8.571725
    38  C    7.462111   7.114550   6.557644   5.491316   7.423313
    39  H    7.674554   7.179962   6.724148   5.643154   7.716472
    40  H    8.470034   8.147272   7.508162   6.393223   8.279623
    41  C    6.685769   6.225927   5.421910   4.255036   6.134791
    42  H    6.752886   6.470887   5.578673   4.498648   6.093393
    43  H    5.646447   5.148647   4.424862   3.323386   5.259896
    44  C    7.471021   6.749671   5.750020   4.412936   6.341628
    45  O    7.207583   6.363715   5.175442   3.808099   5.569766
    46  N    8.692754   7.916980   6.974511   5.621980   7.608921
    47  H    9.342391   8.456447   7.439496   6.059048   7.993446
    48  H    9.094502   8.405201   7.584952   6.277145   8.313163
    49  Zn   6.541338   5.685111   4.257622   3.083509   4.196448
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350151   0.000000
     8  C    5.626394   6.111563   0.000000
     9  C    5.904407   6.207170   1.543582   0.000000
    10  C    4.935926   5.036309   2.543888   1.505379   0.000000
    11  C    3.705017   3.690054   3.067894   2.643057   1.385107
    12  N    5.539766   5.451209   3.875060   2.559673   1.404480
    13  C    4.926052   4.594812   4.780784   3.699890   2.262488
    14  N    3.720064   3.337845   4.444340   3.770282   2.285590
    15  H    4.490796   4.569542   7.854945   8.737654   8.149283
    16  H    5.432815   5.657359   9.289541  10.201020   9.610432
    17  H    4.231212   4.791723   7.769458   8.731009   8.244808
    18  H    4.371839   4.120197   9.193906   9.756744   8.838189
    19  H    4.083588   4.338265   9.105105   9.731766   8.904470
    20  H    3.237400   2.184444   7.867333   8.048125   6.877781
    21  H    2.118368   3.189472   6.560249   7.217457   6.563077
    22  H    1.078489   2.170424   4.993484   5.199257   4.304197
    23  H    4.940541   5.627672   1.097117   2.196787   2.830921
    24  H    5.496548   5.834591   1.097060   2.197356   2.832057
    25  H    6.613600   7.164218   1.094366   2.173428   3.478778
    26  H    6.793754   6.956912   2.171706   1.099680   2.136766
    27  H    6.359161   6.787432   2.172162   1.099610   2.136332
    28  H    3.171668   3.285088   2.940243   3.072636   2.218194
    29  H    6.501510   6.439920   4.331956   2.843990   2.154381
    30  H    5.561263   5.097236   5.833170   4.673280   3.296457
    31  O    4.209038   3.362528   7.629747   7.012860   5.531450
    32  H    5.039792   4.058343   8.429066   7.763261   6.262977
    33  H    4.309120   3.713707   7.892823   7.265937   5.829574
    34  C    7.392368   6.373606   9.107928   9.335141   8.482453
    35  H    7.319455   6.414163   8.381825   8.673809   7.955299
    36  H    6.934220   5.975191   9.164276   9.507043   8.646314
    37  H    8.465863   7.436590  10.095442  10.321574   9.497710
    38  C    7.057308   5.878505   8.995958   8.979572   7.950363
    39  H    7.416885   6.174663   9.889317   9.840098   8.727226
    40  H    7.794357   6.615952   9.185741   9.054628   8.060507
    41  C    5.625551   4.434281   7.743486   7.679435   6.567101
    42  H    5.501286   4.454851   6.838352   6.806668   5.804905
    43  H    4.923084   3.754470   7.703481   7.786807   6.679433
    44  C    5.605547   4.315594   7.934251   7.598655   6.308115
    45  O    4.672819   3.403800   7.305830   6.890198   5.500304
    46  N    6.854655   5.546699   9.020890   8.548883   7.244569
    47  H    7.145930   5.852135   9.351461   8.734836   7.368735
    48  H    7.646168   6.338713   9.648291   9.232729   7.998428
    49  Zn   3.041152   2.030927   6.043705   5.664135   4.241004
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207793   0.000000
    13  C    2.213631   1.363335   0.000000
    14  N    1.411342   2.214403   1.348840   0.000000
    15  H    6.906806   9.092282   8.609831   7.263151   0.000000
    16  H    8.364334  10.521323   9.989770   8.651718   1.772944
    17  H    7.084112   9.232386   8.839557   7.533243   1.777466
    18  H    7.478121   9.468836   8.666934   7.368281   2.547057
    19  H    7.619137   9.579598   8.869351   7.608747   3.099516
    20  H    5.499590   7.245387   6.267379   5.044508   3.966488
    21  H    5.450871   7.370680   6.933724   5.746611   3.704878
    22  H    3.252716   4.919053   4.470042   3.412491   5.349752
    23  H    3.063656   4.154369   4.898027   4.413299   7.342473
    24  H    3.018360   4.194448   4.923586   4.400238   7.218573
    25  H    4.147827   4.709307   5.740553   5.506755   8.594855
    26  H    3.308362   2.877221   4.084434   4.312956   9.386102
    27  H    3.350108   2.820195   4.054897   4.327013   9.481005
    28  H    1.077299   3.263705   3.237613   2.185354   5.932694
    29  H    3.190247   1.014956   2.118204   3.188448  10.091974
    30  H    3.263671   2.162144   1.078334   2.169127   9.329464
    31  O    4.618293   5.050215   3.733598   3.329509   7.803904
    32  H    5.376727   5.686408   4.330278   4.035915   8.307995
    33  H    5.000176   5.318597   4.081014   3.786016   8.181940
    34  C    7.430216   8.919490   8.246815   7.278434   6.076509
    35  H    6.993089   8.493596   7.972535   7.020887   6.037343
    36  H    7.492705   9.164305   8.459131   7.374221   5.170861
    37  H    8.483445   9.906552   9.238356   8.317144   6.889016
    38  C    6.909966   8.162355   7.344261   6.494334   6.664499
    39  H    7.632921   8.856206   7.921982   7.079460   6.967879
    40  H    7.160686   8.177148   7.416915   6.727905   7.643209
    41  C    5.460468   6.782367   5.921814   4.998555   5.968657
    42  H    4.784441   6.133244   5.447420   4.535226   5.963206
    43  H    5.442512   7.014784   6.134513   5.046749   4.977968
    44  C    5.265046   6.219944   5.166521   4.441880   6.911582
    45  O    4.419312   5.337385   4.172608   3.418856   6.784438
    46  N    6.333200   6.963790   5.880442   5.396323   8.136128
    47  H    6.540447   6.901133   5.745605   5.446874   8.862463
    48  H    7.107702   7.772344   6.760099   6.269555   8.467062
    49  Zn   3.052576   4.203969   3.063570   2.027383   6.298636
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765941   0.000000
    18  H    2.497383   3.103901   0.000000
    19  H    2.503791   2.551498   1.756471   0.000000
    20  H    4.915162   4.767145   2.806479   3.826070   0.000000
    21  H    4.106641   2.676271   3.863455   2.884975   4.220443
    22  H    6.286573   4.911361   5.413434   4.962404   4.249995
    23  H    8.652590   7.050032   8.617573   8.355873   7.483799
    24  H    8.752229   7.340378   8.686767   8.771458   7.372969
    25  H    9.995936   8.446344  10.091391   9.951222   8.896334
    26  H   10.930090   9.525811  10.474429  10.579732   8.661570
    27  H   10.852075   9.307432  10.418544  10.243086   8.755605
    28  H    7.417084   6.115702   6.728083   6.868338   5.016246
    29  H   11.519728  10.203216  10.476879  10.560483   8.231978
    30  H   10.658719   9.593115   9.142218   9.384262   6.613715
    31  O    8.776186   8.074292   6.768206   7.050237   4.284423
    32  H    9.264233   8.711346   7.114985   7.553230   4.558892
    33  H    9.023544   8.254631   7.054933   7.113114   4.808466
    34  C    7.476687   7.746329   6.423861   7.997427   5.124253
    35  H    7.574947   7.663953   6.777533   8.236125   5.483403
    36  H    6.473817   6.880107   5.467185   7.082730   4.523401
    37  H    8.191278   8.609744   7.203965   8.840521   6.074611
    38  C    8.059948   8.195919   6.590595   8.108425   4.714227
    39  H    8.192567   8.497916   6.521670   8.108533   4.725283
    40  H    9.096906   9.156059   7.662753   9.144409   5.662877
    41  C    7.437402   7.304450   5.869819   7.195016   3.614220
    42  H    7.573276   7.242768   6.275604   7.474088   4.092402
    43  H    6.383073   6.311816   4.771993   6.122195   2.638185
    44  C    8.282012   8.037654   6.426051   7.593600   3.786465
    45  O    8.101720   7.656598   6.194759   7.108604   3.402563
    46  N    9.451163   9.311277   7.496313   8.726951   4.904196
    47  H   10.124833   9.926299   8.064244   9.189551   5.390795
    48  H    9.786481   9.775144   7.901692   9.259469   5.483183
    49  Zn   7.547939   6.740554   5.845918   6.290842   3.272318
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557188   0.000000
    23  H    5.690157   4.231951   0.000000
    24  H    6.435593   5.057303   1.784646   0.000000
    25  H    7.367483   5.957165   1.768292   1.766994   0.000000
    26  H    8.164705   6.166533   3.093251   2.535219   2.489150
    27  H    7.599562   5.519950   2.535379   3.093913   2.490111
    28  H    4.704613   2.863117   2.776956   2.661161   4.021722
    29  H    8.299387   5.825674   4.707559   4.770785   4.998689
    30  H    7.622132   5.164122   5.949700   5.987705   6.765826
    31  O    6.150142   4.348385   7.360567   7.582404   8.704241
    32  H    6.938478   5.272489   8.225263   8.325596   9.505323
    33  H    6.123262   4.321269   7.526356   7.962627   8.944046
    34  C    8.361211   8.167705   9.295239   8.165160   9.928023
    35  H    8.284455   8.004637   8.644783   7.391632   9.137200
    36  H    7.689291   7.793736   9.228338   8.240339  10.000777
    37  H    9.377206   9.256154  10.321678   9.127390  10.880797
    38  C    8.341851   7.787311   9.191601   8.154625   9.899452
    39  H    8.655592   8.215889  10.017587   9.088053  10.828149
    40  H    9.203332   8.433146   9.499946   8.342381  10.052411
    41  C    7.081046   6.302461   7.867743   6.987959   8.708089
    42  H    6.986379   6.054615   7.054978   6.035102   7.763218
    43  H    6.198328   5.722307   7.683037   6.966626   8.685804
    44  C    7.338497   6.176951   8.042595   7.340624   8.955236
    45  O    6.563966   5.148454   7.311390   6.857380   8.369584
    46  N    8.614765   7.394837   9.201355   8.443919  10.022734
    47  H    9.000795   7.607260   9.521409   8.872681  10.365448
    48  H    9.312008   8.233698   9.882697   8.993823  10.615299
    49  Zn   5.114896   3.298627   5.843326   5.806806   7.137469
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760859   0.000000
    28  H    3.776063   3.858260   0.000000
    29  H    2.939173   2.837582   4.221423   0.000000
    30  H    4.971295   4.926901   4.250099   2.556539   0.000000
    31  O    7.596226   7.378649   5.018919   5.767228   3.437639
    32  H    8.262627   8.163711   5.791372   6.346088   3.871748
    33  H    7.932359   7.501172   5.418748   5.975487   3.756477
    34  C    9.385112  10.371167   6.967965   9.760849   8.628327
    35  H    8.660931   9.739119   6.497700   9.312431   8.453895
    36  H    9.673006  10.517065   6.920956  10.063987   8.882670
    37  H   10.313121  11.370639   8.037343  10.717756   9.578250
    38  C    9.031813   9.966662   6.642968   8.969483   7.570442
    39  H    9.944917  10.790666   7.387822   9.668193   8.045249
    40  H    8.979782  10.051232   7.010265   8.899711   7.585069
    41  C    7.838843   8.622936   5.221975   7.638758   6.200562
    42  H    6.899927   7.796898   4.526453   6.977684   5.864331
    43  H    8.082707   8.700443   5.048606   7.940236   6.483416
    44  C    7.779957   8.437711   5.298018   7.016482   5.212101
    45  O    7.201600   7.630348   4.556565   6.166024   4.199115
    46  N    8.629108   9.362809   6.491113   7.646865   5.718554
    47  H    8.822009   9.466555   6.838179   7.508393   5.401656
    48  H    9.239872  10.096758   7.204377   8.436372   6.628603
    49  Zn   6.225874   6.260348   3.218339   5.129018   3.343194
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976966   0.000000
    33  H    0.976483   1.615208   0.000000
    34  C    7.770390   7.708007   8.664120   0.000000
    35  H    7.987721   8.025472   8.876994   1.097545   0.000000
    36  H    7.702309   7.695255   8.536954   1.097671   1.778744
    37  H    8.716320   8.581901   9.621753   1.094903   1.769355
    38  C    6.651552   6.468691   7.585620   1.543809   2.196810
    39  H    6.719678   6.416655   7.630693   2.166217   3.089723
    40  H    7.059328   6.821903   8.023803   2.162408   2.526802
    41  C    5.278991   5.230126   6.201800   2.554336   2.819147
    42  H    5.519594   5.611198   6.426673   2.807223   2.625517
    43  H    5.137385   5.186238   5.983955   2.754477   3.095152
    44  C    4.153534   3.943622   5.118392   3.953170   4.272118
    45  O    2.913506   2.852012   3.875496   4.999471   5.217412
    46  N    4.752805   4.289826   5.709808   4.424678   4.867937
    47  H    4.428646   3.821862   5.344796   5.438553   5.872523
    48  H    5.755909   5.275199   6.709841   4.020589   4.545388
    49  Zn   2.068313   2.687058   2.781395   6.292691   6.320932
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769460   0.000000
    38  C    2.195419   2.182786   0.000000
    39  H    2.522433   2.499820   1.099835   0.000000
    40  H    3.086016   2.488281   1.100412   1.777335   0.000000
    41  C    2.826090   3.506018   1.546696   2.181962   2.185101
    42  H    3.192538   3.802872   2.179640   3.088625   2.512604
    43  H    2.577874   3.769732   2.180589   2.558261   3.089965
    44  C    4.243417   4.780637   2.614085   2.854043   2.908480
    45  O    5.130969   5.917339   3.806985   4.039949   4.163113
    46  N    4.887886   5.017031   2.896276   2.865096   2.837098
    47  H    5.878779   6.009024   3.907050   3.793567   3.789842
    48  H    4.617068   4.422600   2.493293   2.359833   2.215891
    49  Zn   6.227120   7.325080   5.400926   5.743457   5.861175
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101023   0.000000
    43  H    1.098816   1.755913   0.000000
    44  C    1.519035   2.119014   2.118046   0.000000
    45  O    2.453676   2.774946   2.651799   1.293607   0.000000
    46  N    2.471180   3.112869   3.224222   1.340565   2.273182
    47  H    3.407283   3.978419   4.074817   2.053455   2.504519
    48  H    2.653233   3.328487   3.502346   2.058155   3.198021
    49  Zn   3.877425   3.846729   3.690405   3.187875   1.979308
                   46         47         48         49
    46  N    0.000000
    47  H    1.015251   0.000000
    48  H    1.013805   1.739672   0.000000
    49  Zn   4.243743   4.340913   5.168779   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.293805   -4.436224    1.172690
      2          6           0        3.299007   -3.803998   -0.245155
      3          6           0        2.074611   -2.978293   -0.522972
      4          6           0        1.893560   -1.620514   -0.729679
      5          7           0        0.782154   -3.522124   -0.579953
      6          6           0       -0.122512   -2.528358   -0.806324
      7          7           0        0.521950   -1.345718   -0.900872
      8          6           0       -4.290546   -1.601145    2.857564
      9          6           0       -4.901951   -0.479895    1.990600
     10          6           0       -3.951038    0.045711    0.948646
     11          6           0       -2.620840   -0.230708    0.679041
     12          7           0       -4.316478    1.002772   -0.012110
     13          6           0       -3.248660    1.278626   -0.813579
     14          7           0       -2.190024    0.540261   -0.421818
     15          1           0        3.233400   -3.667552    1.951819
     16          1           0        4.216723   -5.004451    1.328036
     17          1           0        2.455440   -5.131442    1.310579
     18          1           0        4.179785   -3.162857   -0.358406
     19          1           0        3.393518   -4.596042   -1.001021
     20          1           0        2.645930   -0.850359   -0.777895
     21          1           0        0.559040   -4.505900   -0.471216
     22          1           0       -1.185362   -2.685801   -0.899594
     23          1           0       -4.004344   -2.468176    2.249279
     24          1           0       -3.409948   -1.248676    3.408794
     25          1           0       -5.024698   -1.941848    3.594163
     26          1           0       -5.222314    0.348328    2.639222
     27          1           0       -5.809350   -0.855075    1.495616
     28          1           0       -1.962556   -0.903980    1.202435
     29          1           0       -5.236547    1.422889   -0.096441
     30          1           0       -3.269351    1.982286   -1.630425
     31          8           0       -0.408024    0.915608   -3.209150
     32          1           0        0.075832    1.689462   -3.557714
     33          1           0       -0.775348    0.368001   -3.929372
     34          6           0        3.955585    2.259812    3.078218
     35          1           0        3.181631    2.069098    3.832691
     36          1           0        4.402670    1.298490    2.793865
     37          1           0        4.738090    2.862095    3.551245
     38          6           0        3.376978    2.994622    1.849961
     39          1           0        4.189611    3.185770    1.133911
     40          1           0        2.982572    3.968196    2.177841
     41          6           0        2.259362    2.169034    1.170544
     42          1           0        1.429665    2.015837    1.877924
     43          1           0        2.633734    1.165963    0.923374
     44          6           0        1.655049    2.740810   -0.100418
     45          8           0        0.853596    2.041274   -0.836449
     46          7           0        1.955251    3.994968   -0.466592
     47          1           0        1.549233    4.401451   -1.303644
     48          1           0        2.590863    4.565001    0.080090
     49         30           0       -0.314231    0.482541   -1.188859
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978930      0.1572868      0.1207675
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.7122070375 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47305.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000058   -0.000356   -0.000970 Ang=  -0.12 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09219007     A.U. after    9 cycles
            NFock=  9  Conv=0.48D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12335 LenP2D=   47305.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6          -0.000003645   -0.000018729   -0.000044713
      3        6          -0.000050013   -0.000003180   -0.000032461
      4        6           0.000025368    0.000000995    0.000041347
      5        7           0.000026570    0.000011745    0.000042721
      6        6          -0.000042164    0.000008725   -0.000049445
      7        7           0.000008021    0.000000182    0.000007680
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000009517    0.000007354    0.000001522
     10        6          -0.000064691    0.000007891    0.000036400
     11        6           0.000056411   -0.000002586    0.000001113
     12        7           0.000019578   -0.000033033   -0.000026088
     13        6          -0.000002868    0.000003883   -0.000002343
     14        7           0.000033287   -0.000010067    0.000041957
     15        1           0.000004011    0.000002234   -0.000009957
     16        1          -0.000000940   -0.000001604   -0.000008385
     17        1          -0.000001324    0.000000012   -0.000014833
     18        1           0.000011620   -0.000002288    0.000006781
     19        1          -0.000001571    0.000003497    0.000024425
     20        1          -0.000008824    0.000026011   -0.000028786
     21        1           0.000005899   -0.000003315   -0.000010253
     22        1           0.000006437   -0.000001561    0.000013756
     23        1           0.000001684   -0.000005866    0.000008387
     24        1           0.000015116    0.000011140   -0.000004630
     25        1           0.000000112    0.000004066    0.000005399
     26        1           0.000009324    0.000001844   -0.000015022
     27        1          -0.000010438    0.000002729    0.000007482
     28        1          -0.000000885    0.000016047   -0.000012715
     29        1          -0.000006286    0.000015293   -0.000000323
     30        1          -0.000001876    0.000000149   -0.000000870
     31        8          -0.000008047   -0.000120208    0.000001996
     32        1           0.000023661    0.000013737   -0.000039506
     33        1          -0.000028512    0.000042372    0.000046737
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000024422   -0.000017679   -0.000022361
     36        1           0.000003282   -0.000016439    0.000009229
     37        1          -0.000021438   -0.000023077    0.000019300
     38        6          -0.000103276   -0.000011024    0.000018814
     39        1          -0.000003286    0.000028635   -0.000011177
     40        1           0.000048895    0.000019667    0.000002599
     41        6           0.000131009   -0.000050126   -0.000049588
     42        1           0.000010130    0.000015647    0.000012193
     43        1          -0.000062852    0.000011550    0.000031281
     44        6          -0.000168675   -0.000175915    0.000039614
     45        8           0.000117313    0.000080766   -0.000025733
     46        7           0.000001891    0.000081977    0.000016435
     47        1           0.000006451   -0.000001439    0.000007843
     48        1           0.000011933   -0.000012140    0.000014315
     49       30          -0.000034842    0.000046195   -0.000019942
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000175915 RMS     0.000036414

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000111720 RMS     0.000020947
 Search for a local minimum.
 Step number 107 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105  106  107
 DE= -2.77D-06 DEPred=-1.23D-06 R= 2.25D+00
 TightC=F SS=  1.41D+00  RLast= 3.80D-02 DXNew= 1.0607D+00 1.1388D-01
 Trust test= 2.25D+00 RLast= 3.80D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1  1  1  1  1  1 -1  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0 -1
 ITU=  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU= -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00053   0.00072   0.00131   0.00175   0.00234
     Eigenvalues ---    0.00240   0.00254   0.00297   0.00435   0.00593
     Eigenvalues ---    0.00628   0.00780   0.01067   0.01320   0.01480
     Eigenvalues ---    0.01547   0.01908   0.01928   0.02029   0.02059
     Eigenvalues ---    0.02235   0.02275   0.02321   0.02447   0.02949
     Eigenvalues ---    0.03287   0.03378   0.03738   0.03793   0.03976
     Eigenvalues ---    0.04136   0.04152   0.04200   0.04389   0.04522
     Eigenvalues ---    0.04868   0.04941   0.05297   0.05331   0.05350
     Eigenvalues ---    0.05380   0.05472   0.05513   0.05556   0.05589
     Eigenvalues ---    0.05895   0.06527   0.08604   0.09466   0.09551
     Eigenvalues ---    0.09615   0.10598   0.11164   0.11659   0.12751
     Eigenvalues ---    0.12906   0.13040   0.13127   0.13978   0.14537
     Eigenvalues ---    0.15404   0.15638   0.15758   0.15836   0.15899
     Eigenvalues ---    0.15950   0.15992   0.16003   0.16010   0.16018
     Eigenvalues ---    0.16033   0.16042   0.16078   0.16079   0.16108
     Eigenvalues ---    0.16155   0.16252   0.16395   0.16584   0.16921
     Eigenvalues ---    0.20073   0.21086   0.21779   0.22240   0.23034
     Eigenvalues ---    0.23320   0.23750   0.24100   0.24870   0.25206
     Eigenvalues ---    0.25556   0.26374   0.26857   0.27931   0.28036
     Eigenvalues ---    0.28734   0.31545   0.32147   0.32470   0.32549
     Eigenvalues ---    0.32993   0.33654   0.33811   0.33887   0.33934
     Eigenvalues ---    0.33990   0.34050   0.34115   0.34135   0.34168
     Eigenvalues ---    0.34183   0.34233   0.34413   0.34536   0.36026
     Eigenvalues ---    0.36253   0.36417   0.36439   0.37214   0.39205
     Eigenvalues ---    0.39681   0.40257   0.42785   0.43135   0.44895
     Eigenvalues ---    0.45146   0.45147   0.45337   0.45799   0.46947
     Eigenvalues ---    0.50777   0.51133   0.51529   0.51912   0.53397
     Eigenvalues ---    0.53873   0.56488   0.702961000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   107  106  105  104  103
 RFO step:  Lambda=-2.69700922D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.81798   -0.79891   -0.16328    0.10694    0.03727
 Iteration  1 RMS(Cart)=  0.01348499 RMS(Int)=  0.00003048
 Iteration  2 RMS(Cart)=  0.00007898 RMS(Int)=  0.00000325
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000325
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624  -0.00001   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070  -0.00001   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363  -0.00005   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00001   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00003   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353   0.00002   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842  -0.00008   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208  -0.00007   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00007   0.00000   0.00000   0.00000   4.72043
    R1        2.93366   0.00002  -0.00003  -0.00001  -0.00004   2.93362
    R2        2.07143  -0.00001   0.00000  -0.00001  -0.00002   2.07141
    R3        2.06905   0.00000   0.00000  -0.00001  -0.00001   2.06904
    R4        2.07457   0.00000   0.00004  -0.00002   0.00002   2.07459
    R5        2.83970  -0.00002   0.00000   0.00001   0.00001   2.83970
    R6        2.06979  -0.00001   0.00001  -0.00002  -0.00001   2.06978
    R7        2.07664  -0.00001   0.00002  -0.00003  -0.00001   2.07662
    R8        2.61785   0.00000  -0.00003   0.00003  -0.00001   2.61784
    R9        2.65198   0.00002   0.00004   0.00001   0.00006   2.65204
   R10        2.66320   0.00000  -0.00002  -0.00001  -0.00002   2.66317
   R11        2.03663  -0.00001  -0.00001   0.00000  -0.00001   2.03662
   R12        2.57533  -0.00001  -0.00002  -0.00001  -0.00003   2.57530
   R13        1.91732  -0.00001  -0.00001  -0.00001  -0.00001   1.91731
   R14        2.55142   0.00000   0.00002   0.00003   0.00005   2.55147
   R15        2.03805   0.00000   0.00001   0.00000   0.00000   2.03805
   R16        3.83790   0.00003  -0.00018   0.00027   0.00009   3.83798
   R17        2.91695  -0.00002  -0.00001   0.00002   0.00001   2.91696
   R18        2.07325  -0.00001  -0.00001   0.00000  -0.00001   2.07324
   R19        2.07314  -0.00002  -0.00004  -0.00002  -0.00006   2.07309
   R20        2.06805   0.00001   0.00001   0.00000   0.00001   2.06807
   R21        2.84475  -0.00001   0.00001   0.00003   0.00003   2.84479
   R22        2.07809   0.00000   0.00001  -0.00002  -0.00001   2.07808
   R23        2.07796  -0.00001  -0.00001  -0.00001  -0.00002   2.07794
   R24        2.61747  -0.00005   0.00003  -0.00002   0.00000   2.61747
   R25        2.65408   0.00003   0.00000   0.00002   0.00002   2.65410
   R26        2.66705   0.00000   0.00003   0.00003   0.00006   2.66711
   R27        2.03580   0.00000   0.00000   0.00000   0.00000   2.03580
   R28        2.57633  -0.00001   0.00002  -0.00001   0.00001   2.57634
   R29        1.91799  -0.00001   0.00000  -0.00001  -0.00001   1.91798
   R30        2.54894   0.00000  -0.00006  -0.00001  -0.00007   2.54887
   R31        2.03776   0.00000  -0.00001   0.00000  -0.00001   2.03775
   R32        3.83120   0.00004   0.00021   0.00027   0.00048   3.83168
   R33        1.84620   0.00000   0.00000   0.00000   0.00000   1.84620
   R34        1.84529   0.00000  -0.00001   0.00002   0.00001   1.84530
   R35        3.90855  -0.00001  -0.00042   0.00013  -0.00028   3.90826
   R36        2.07406  -0.00004  -0.00001  -0.00010  -0.00011   2.07395
   R37        2.07430  -0.00002  -0.00005   0.00002  -0.00003   2.07427
   R38        2.06907   0.00004   0.00003   0.00001   0.00004   2.06911
   R39        2.91738  -0.00007  -0.00007  -0.00018  -0.00024   2.91713
   R40        2.07839   0.00000  -0.00005  -0.00004  -0.00009   2.07830
   R41        2.07948   0.00001  -0.00002   0.00002   0.00000   2.07948
   R42        2.92283  -0.00004  -0.00026   0.00023  -0.00002   2.92281
   R43        2.08063   0.00002   0.00012   0.00001   0.00013   2.08076
   R44        2.07646   0.00004  -0.00021   0.00009  -0.00012   2.07635
   R45        2.87056  -0.00007   0.00002  -0.00016  -0.00014   2.87043
   R46        2.44456   0.00011   0.00010   0.00000   0.00009   2.44466
   R47        2.53330  -0.00008  -0.00009  -0.00002  -0.00010   2.53320
   R48        3.74035  -0.00001  -0.00048  -0.00012  -0.00060   3.73975
   R49        1.91855   0.00000   0.00001   0.00000   0.00001   1.91855
   R50        1.91581   0.00001  -0.00002   0.00001   0.00000   1.91581
    A1        1.94311   0.00000   0.00011  -0.00005   0.00006   1.94317
    A2        1.91571  -0.00001  -0.00005  -0.00001  -0.00006   1.91564
    A3        1.95538  -0.00002   0.00004  -0.00006  -0.00002   1.95536
    A4        1.88550   0.00001   0.00003   0.00003   0.00005   1.88555
    A5        1.88885   0.00001   0.00001   0.00005   0.00006   1.88891
    A6        1.87260   0.00001  -0.00014   0.00005  -0.00009   1.87251
    A7        1.97132  -0.00003   0.00008  -0.00009  -0.00002   1.97130
    A8        1.91295   0.00001   0.00004  -0.00001   0.00003   1.91298
    A9        1.91236  -0.00001   0.00003  -0.00012  -0.00008   1.91228
   A10        1.89068   0.00000  -0.00025   0.00012  -0.00013   1.89056
   A11        1.91660   0.00003   0.00005   0.00006   0.00011   1.91671
   A12        1.85628   0.00000   0.00004   0.00005   0.00009   1.85637
   A13        2.30856   0.00000  -0.00002   0.00002   0.00000   2.30856
   A14        2.14715   0.00001   0.00003  -0.00002   0.00001   2.14717
   A15        1.82698  -0.00001   0.00000  -0.00002  -0.00002   1.82697
   A16        1.91393   0.00002  -0.00001   0.00005   0.00004   1.91397
   A17        2.23425  -0.00002  -0.00003  -0.00008  -0.00011   2.23414
   A18        2.13490   0.00000   0.00004   0.00003   0.00007   2.13496
   A19        1.91296  -0.00001   0.00001  -0.00003  -0.00002   1.91294
   A20        2.18208   0.00001   0.00002   0.00001   0.00004   2.18211
   A21        2.18815   0.00000  -0.00003   0.00001  -0.00002   2.18813
   A22        1.91082   0.00002  -0.00003   0.00006   0.00003   1.91085
   A23        2.16774  -0.00001   0.00005  -0.00001   0.00004   2.16778
   A24        2.20461  -0.00001  -0.00002  -0.00005  -0.00007   2.20454
   A25        1.86007  -0.00002   0.00003  -0.00007  -0.00004   1.86003
   A26        2.20615   0.00002   0.00081   0.00052   0.00133   2.20748
   A27        2.21671   0.00000  -0.00081  -0.00045  -0.00126   2.21545
   A28        1.94548   0.00001   0.00000   0.00003   0.00003   1.94551
   A29        1.94633   0.00000  -0.00003  -0.00003  -0.00006   1.94627
   A30        1.91608   0.00000   0.00000   0.00008   0.00007   1.91616
   A31        1.89979   0.00000   0.00002  -0.00005  -0.00003   1.89977
   A32        1.87775  -0.00001  -0.00002  -0.00004  -0.00006   1.87769
   A33        1.87581   0.00000   0.00002   0.00002   0.00004   1.87585
   A34        1.97379   0.00001  -0.00003   0.00007   0.00003   1.97382
   A35        1.90836   0.00000  -0.00001   0.00000   0.00000   1.90836
   A36        1.90905   0.00000   0.00000  -0.00003  -0.00002   1.90903
   A37        1.90637   0.00000   0.00001  -0.00001   0.00001   1.90638
   A38        1.90585   0.00000   0.00001  -0.00001   0.00001   1.90586
   A39        1.85675   0.00000   0.00001  -0.00003  -0.00003   1.85673
   A40        2.30727   0.00001   0.00001   0.00002   0.00003   2.30730
   A41        2.14962  -0.00002   0.00000  -0.00001   0.00000   2.14962
   A42        1.82629   0.00000  -0.00001  -0.00002  -0.00003   1.82626
   A43        1.91342   0.00000   0.00001   0.00001   0.00001   1.91344
   A44        2.23570   0.00000  -0.00002   0.00000  -0.00002   2.23568
   A45        2.13392  -0.00001   0.00002  -0.00001   0.00001   2.13393
   A46        1.91371  -0.00001  -0.00001   0.00002   0.00001   1.91372
   A47        2.18312   0.00000   0.00002  -0.00003  -0.00001   2.18311
   A48        2.18636   0.00001   0.00000   0.00000   0.00000   2.18636
   A49        1.91051  -0.00001   0.00004  -0.00002   0.00002   1.91054
   A50        2.16799   0.00000  -0.00001   0.00000  -0.00001   2.16798
   A51        2.20468   0.00000  -0.00003   0.00002  -0.00001   2.20467
   A52        1.86085   0.00000  -0.00002   0.00000  -0.00002   1.86083
   A53        2.16758   0.00002  -0.00058  -0.00005  -0.00064   2.16694
   A54        2.25475  -0.00002   0.00059   0.00004   0.00064   2.25540
   A55        1.94696   0.00001  -0.00007  -0.00005  -0.00012   1.94685
   A56        2.08506   0.00009   0.00067   0.00076   0.00143   2.08649
   A57        2.23964  -0.00010  -0.00051  -0.00073  -0.00124   2.23840
   A58        1.88927   0.00000   0.00000   0.00001   0.00002   1.88928
   A59        1.87818  -0.00001  -0.00001   0.00004   0.00003   1.87821
   A60        1.94478   0.00000   0.00015  -0.00018  -0.00003   1.94475
   A61        1.87819  -0.00001  -0.00027   0.00002  -0.00025   1.87794
   A62        1.94271   0.00001  -0.00001   0.00011   0.00010   1.94281
   A63        1.92811   0.00001   0.00012   0.00001   0.00012   1.92823
   A64        1.90052   0.00002   0.00009   0.00017   0.00026   1.90078
   A65        1.89482   0.00002  -0.00015   0.00004  -0.00011   1.89471
   A66        1.94576  -0.00003   0.00002  -0.00020  -0.00019   1.94557
   A67        1.88078   0.00001  -0.00002   0.00003   0.00001   1.88079
   A68        1.91843   0.00000   0.00003   0.00003   0.00005   1.91849
   A69        1.92213  -0.00002   0.00004  -0.00006  -0.00003   1.92210
   A70        1.91406   0.00003  -0.00029   0.00011  -0.00018   1.91388
   A71        1.91759  -0.00005   0.00017  -0.00024  -0.00007   1.91753
   A72        2.04213  -0.00003   0.00009   0.00001   0.00010   2.04224
   A73        1.84860   0.00000  -0.00006   0.00007   0.00001   1.84861
   A74        1.86516   0.00001  -0.00017  -0.00003  -0.00020   1.86496
   A75        1.86601   0.00005   0.00024   0.00010   0.00034   1.86635
   A76        2.11646  -0.00002   0.00002   0.00005   0.00006   2.11652
   A77        2.08472   0.00001   0.00006  -0.00001   0.00006   2.08478
   A78        2.08201   0.00001  -0.00009  -0.00004  -0.00012   2.08188
   A79        2.10624   0.00000  -0.00008  -0.00001  -0.00009   2.10615
   A80        2.11664   0.00000  -0.00001   0.00002   0.00000   2.11664
   A81        2.06031   0.00000   0.00009   0.00000   0.00009   2.06040
   A82        1.93148   0.00000  -0.00087  -0.00037  -0.00125   1.93023
   A83        1.92375   0.00000  -0.00050  -0.00075  -0.00124   1.92251
   A84        2.02724   0.00002   0.00157   0.00113   0.00270   2.02993
   A85        1.89826   0.00001   0.00055   0.00060   0.00116   1.89941
   A86        2.04442  -0.00002  -0.00140  -0.00095  -0.00234   2.04209
   A87        1.60658  -0.00002   0.00096   0.00043   0.00140   1.60798
   A88        2.85786   0.00005   0.00242   0.00163   0.00404   2.86190
   A89        3.61234   0.00003   0.00129   0.00045   0.00175   3.61409
    D1       -1.03129   0.00001   0.00167  -0.00028   0.00139  -1.02990
    D2        1.07853   0.00000   0.00144  -0.00020   0.00124   1.07977
    D3        3.10927   0.00000   0.00153  -0.00021   0.00132   3.11058
    D4       -3.11809   0.00000   0.00161  -0.00028   0.00133  -3.11676
    D5       -1.00827   0.00000   0.00137  -0.00020   0.00118  -1.00709
    D6        1.02247   0.00000   0.00146  -0.00021   0.00125   1.02373
    D7        1.08663   0.00001   0.00179  -0.00031   0.00149   1.08812
    D8       -3.08673   0.00000   0.00156  -0.00022   0.00134  -3.08539
    D9       -1.05599   0.00000   0.00165  -0.00023   0.00142  -1.05457
   D10        1.98260   0.00000   0.00525  -0.00075   0.00450   1.98709
   D11       -1.12012   0.00002   0.00499  -0.00032   0.00467  -1.11545
   D12       -0.13984   0.00000   0.00532  -0.00076   0.00456  -0.13528
   D13        3.04063   0.00002   0.00506  -0.00033   0.00473   3.04536
   D14       -2.16032  -0.00002   0.00538  -0.00092   0.00446  -2.15586
   D15        1.02014   0.00000   0.00513  -0.00049   0.00463   1.02478
   D16       -3.10245   0.00002  -0.00009   0.00033   0.00024  -3.10221
   D17        0.05519   0.00002  -0.00006   0.00045   0.00039   0.05559
   D18        0.00545   0.00001   0.00013  -0.00004   0.00009   0.00554
   D19       -3.12009   0.00001   0.00016   0.00008   0.00024  -3.11985
   D20        3.10880  -0.00001   0.00000  -0.00011  -0.00012   3.10868
   D21       -0.03537  -0.00001   0.00049  -0.00031   0.00019  -0.03518
   D22       -0.00306   0.00000  -0.00020   0.00022   0.00002  -0.00304
   D23        3.13596   0.00000   0.00030   0.00002   0.00032   3.13627
   D24       -0.00592  -0.00001  -0.00002  -0.00014  -0.00017  -0.00609
   D25        3.11279  -0.00001   0.00152  -0.00017   0.00135   3.11414
   D26        3.12071  -0.00002  -0.00005  -0.00026  -0.00031   3.12040
   D27       -0.04377  -0.00001   0.00149  -0.00029   0.00121  -0.04256
   D28       -0.00055  -0.00001   0.00019  -0.00032  -0.00012  -0.00067
   D29        3.13375   0.00001   0.00036   0.00012   0.00048   3.13423
   D30       -3.13956  -0.00001  -0.00031  -0.00012  -0.00043  -3.13998
   D31       -0.00525   0.00001  -0.00014   0.00031   0.00017  -0.00508
   D32        0.00389   0.00001  -0.00010   0.00028   0.00018   0.00407
   D33       -3.11463   0.00001  -0.00169   0.00029  -0.00139  -3.11603
   D34       -3.13021   0.00000  -0.00027  -0.00017  -0.00044  -3.13066
   D35        0.03444  -0.00001  -0.00186  -0.00016  -0.00201   0.03243
   D36       -2.61390   0.00000  -0.00297  -0.00133  -0.00428  -2.61819
   D37        1.56877  -0.00001  -0.00276  -0.00135  -0.00411   1.56466
   D38       -0.22728   0.00000  -0.00441  -0.00200  -0.00641  -0.23369
   D39        0.50022   0.00001  -0.00109  -0.00135  -0.00244   0.49778
   D40       -1.60029  -0.00001  -0.00089  -0.00138  -0.00227  -1.60256
   D41        2.88684   0.00000  -0.00254  -0.00202  -0.00456   2.88228
   D42       -1.06317   0.00000  -0.00007   0.00033   0.00026  -1.06291
   D43        3.09175   0.00000  -0.00006   0.00029   0.00023   3.09197
   D44        1.06493   0.00000  -0.00007   0.00034   0.00027   1.06520
   D45        1.06414   0.00000  -0.00007   0.00027   0.00020   1.06434
   D46       -1.06413   0.00000  -0.00006   0.00023   0.00017  -1.06396
   D47       -3.09095   0.00000  -0.00007   0.00028   0.00021  -3.09073
   D48        3.14114   0.00000  -0.00005   0.00032   0.00026   3.14140
   D49        1.01287   0.00000  -0.00005   0.00028   0.00023   1.01310
   D50       -1.01395   0.00000  -0.00005   0.00033   0.00028  -1.01367
   D51       -0.07751   0.00002   0.00165   0.00210   0.00374  -0.07377
   D52        3.06399   0.00002   0.00182   0.00207   0.00389   3.06789
   D53        2.05188   0.00002   0.00163   0.00214   0.00377   2.05564
   D54       -1.08981   0.00002   0.00181   0.00211   0.00392  -1.08589
   D55       -2.20740   0.00001   0.00165   0.00209   0.00374  -2.20366
   D56        0.93410   0.00001   0.00183   0.00207   0.00390   0.93800
   D57        3.14014   0.00001   0.00009   0.00010   0.00019   3.14032
   D58       -0.01973   0.00001   0.00026   0.00014   0.00040  -0.01933
   D59       -0.00138   0.00001  -0.00007   0.00012   0.00005  -0.00132
   D60        3.12194   0.00001   0.00011   0.00016   0.00026   3.12221
   D61       -3.14130  -0.00001  -0.00012  -0.00009  -0.00021  -3.14151
   D62       -0.00140  -0.00001  -0.00029  -0.00013  -0.00042  -0.00182
   D63        0.00023  -0.00001   0.00002  -0.00011  -0.00009   0.00013
   D64        3.14013  -0.00001  -0.00015  -0.00015  -0.00030   3.13982
   D65        0.00204   0.00000   0.00009  -0.00009   0.00000   0.00205
   D66        3.14001   0.00000  -0.00214  -0.00092  -0.00306   3.13695
   D67       -3.12254  -0.00001  -0.00007  -0.00012  -0.00019  -3.12273
   D68        0.01542   0.00000  -0.00230  -0.00096  -0.00325   0.01217
   D69        0.00106   0.00001   0.00004   0.00006   0.00010   0.00116
   D70       -3.14130   0.00000  -0.00023   0.00003  -0.00021  -3.14151
   D71       -3.13884   0.00001   0.00021   0.00010   0.00031  -3.13852
   D72        0.00198   0.00000  -0.00006   0.00006   0.00000   0.00199
   D73       -0.00187   0.00000  -0.00008   0.00002  -0.00006  -0.00194
   D74       -3.13959  -0.00001   0.00230   0.00091   0.00321  -3.13638
   D75        3.14051   0.00000   0.00020   0.00005   0.00025   3.14076
   D76        0.00279   0.00000   0.00258   0.00094   0.00353   0.00632
   D77        0.51112   0.00001   0.00492   0.00247   0.00739   0.51850
   D78        2.62677   0.00002   0.00411   0.00170   0.00582   2.63259
   D79       -1.86732   0.00000   0.00497   0.00216   0.00713  -1.86020
   D80       -2.63497   0.00002   0.00217   0.00144   0.00360  -2.63137
   D81       -0.51931   0.00002   0.00136   0.00067   0.00203  -0.51728
   D82        1.26978   0.00000   0.00221   0.00112   0.00334   1.27312
   D83       -2.06804  -0.00001  -0.00424  -0.00297  -0.00722  -2.07525
   D84        2.09476  -0.00002  -0.00321  -0.00244  -0.00564   2.08912
   D85        0.00706   0.00000  -0.00222  -0.00173  -0.00396   0.00311
   D86        0.89636  -0.00002  -0.00354  -0.00307  -0.00661   0.88976
   D87       -1.22403  -0.00003  -0.00251  -0.00253  -0.00503  -1.22906
   D88        2.97147  -0.00001  -0.00152  -0.00182  -0.00335   2.96812
   D89        3.11778   0.00001   0.00067  -0.00059   0.00008   3.11787
   D90        1.07456  -0.00003   0.00073  -0.00075  -0.00002   1.07454
   D91       -1.04583   0.00000   0.00078  -0.00057   0.00021  -1.04562
   D92       -1.05461   0.00002   0.00077  -0.00062   0.00015  -1.05446
   D93       -3.09783  -0.00002   0.00083  -0.00078   0.00005  -3.09778
   D94        1.06496   0.00001   0.00088  -0.00060   0.00027   1.06524
   D95        1.03092   0.00002   0.00051  -0.00053  -0.00002   1.03090
   D96       -1.01231  -0.00002   0.00057  -0.00068  -0.00011  -1.01242
   D97       -3.13269   0.00001   0.00061  -0.00051   0.00011  -3.13259
   D98        1.07323  -0.00001   0.00261  -0.00152   0.00109   1.07432
   D99       -0.95188   0.00000   0.00275  -0.00153   0.00122  -0.95065
   D100      -3.08294   0.00000   0.00221  -0.00147   0.00074  -3.08219
   D101      -3.10082  -0.00001   0.00275  -0.00142   0.00133  -3.09949
   D102       1.15726   0.00000   0.00289  -0.00143   0.00147   1.15872
   D103      -0.97381   0.00000   0.00235  -0.00137   0.00098  -0.97282
   D104      -1.03121   0.00000   0.00276  -0.00140   0.00136  -1.02985
   D105      -3.05633   0.00001   0.00290  -0.00141   0.00150  -3.05483
   D106       1.09580   0.00000   0.00236  -0.00135   0.00102   1.09682
   D107       2.97155  -0.00001  -0.00407  -0.00044  -0.00452   2.96703
   D108      -0.17199  -0.00004  -0.00522  -0.00055  -0.00577  -0.17776
   D109      -1.15937   0.00001  -0.00453  -0.00032  -0.00485  -1.16422
   D110       1.98027  -0.00002  -0.00568  -0.00043  -0.00610   1.97417
   D111       0.81393   0.00003  -0.00457  -0.00021  -0.00478   0.80915
   D112      -2.32961   0.00001  -0.00571  -0.00032  -0.00603  -2.33564
   D113      -0.67391   0.00000   0.00710   0.00394   0.01105  -0.66287
   D114       1.51408   0.00000   0.00621   0.00382   0.01003   1.52412
   D115      -2.71490   0.00001   0.00715   0.00446   0.01162  -2.70329
   D116       2.54772  -0.00001   0.00826   0.00405   0.01232   2.56004
   D117      -1.54746   0.00000   0.00738   0.00393   0.01130  -1.53616
   D118       0.50673   0.00000   0.00832   0.00457   0.01289   0.51962
   D119      -3.12277   0.00002   0.00117   0.00044   0.00162  -3.12116
   D120       0.01841   0.00000   0.00172  -0.00029   0.00143   0.01984
   D121       0.01691  -0.00001   0.00005   0.00034   0.00039   0.01729
   D122      -3.12510  -0.00003   0.00060  -0.00039   0.00020  -3.12490
         Item               Value     Threshold  Converged?
 Maximum Force            0.000111     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.077851     0.001800     NO 
 RMS     Displacement     0.013492     0.001200     NO 
 Predicted change in Energy=-9.808180D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.052661    2.930446    0.321752
      3          6           0       -2.696348    2.507477   -0.167779
      4          6           0       -2.208361    1.295862   -0.629208
      5          7           0       -1.589226    3.369550   -0.192997
      6          6           0       -0.494878    2.695224   -0.645636
      7          7           0       -0.834953    1.417855   -0.920696
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.893510    1.532836    1.466141
     10          6           0        4.003801    0.958988    0.395937
     11          6           0        2.626562    0.917355    0.254505
     12          7           0        4.497701    0.307393   -0.746025
     13          6           0        3.457339   -0.100591   -1.526981
     14          7           0        2.293054    0.256789   -0.947328
     15          1           0       -3.734835    2.467778    2.451217
     16          1           0       -5.076730    3.582280    2.134020
     17          1           0       -3.413091    4.167089    2.040928
     18          1           0       -4.754458    2.108450    0.144418
     19          1           0       -4.414981    3.780562   -0.272901
     20          1           0       -2.749482    0.375729   -0.777712
     21          1           0       -1.605064    4.345931    0.082389
     22          1           0        0.482321    3.135741   -0.764669
     23          1           0        3.556601    3.137124    2.147977
     24          1           0        3.409250    1.624703    3.083744
     25          1           0        4.808310    2.679977    3.310289
     26          1           0        5.475979    0.721523    1.926342
     27          1           0        5.622282    2.214063    1.003611
     28          1           0        1.877329    1.296142    0.929596
     29          1           0        5.480132    0.164471   -0.957038
     30          1           0        3.570521   -0.626108   -2.461764
     31          8           0        0.385129   -0.113372   -3.652542
     32          1           0        0.080621   -0.920617   -4.110904
     33          1           0        0.525291    0.623067   -4.278278
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.110566   -3.288767    3.237178
     36          1           0       -3.574775   -2.708316    2.410789
     37          1           0       -3.438984   -4.405422    2.892269
     38          6           0       -2.248750   -3.903312    1.132796
     39          1           0       -3.049548   -4.183072    0.432799
     40          1           0       -1.595699   -4.779338    1.263230
     41          6           0       -1.439083   -2.716403    0.560158
     42          1           0       -0.612320   -2.467959    1.243636
     43          1           0       -2.072403   -1.819679    0.514831
     44          6           0       -0.830358   -2.898334   -0.819554
     45          8           0       -0.303698   -1.903786   -1.457560
     46          7           0       -0.834836   -4.112830   -1.386961
     47          1           0       -0.417318   -4.259111   -2.300756
     48          1           0       -1.252160   -4.910233   -0.920286
     49         30           0        0.393988   -0.056258   -1.585187
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552405   0.000000
     3  C    2.546982   1.502707   0.000000
     4  C    3.676919   2.641521   1.385301   0.000000
     5  N    3.193997   2.554660   1.403398   2.207667   0.000000
     6  C    4.383716   3.694453   2.260545   2.212353   1.362790
     7  N    4.641020   3.766331   2.284503   1.409290   2.215307
     8  C    8.270360   8.491142   7.338934   7.149823   6.424339
     9  C    9.136938   9.126714   7.824677   7.408321   6.939173
    10  C    8.522016   8.294500   6.899825   6.305185   6.118791
    11  C    7.275061   6.976323   5.571372   4.929574   4.897590
    12  N    9.428439   9.007177   7.545136   6.779527   6.836178
    13  C    8.911314   8.306930   6.820360   5.903916   6.268110
    14  N    7.576028   7.001935   5.528782   4.630724   5.032931
    15  H    1.096142   2.202202   2.817653   3.632152   3.522598
    16  H    1.094888   2.181267   3.481336   4.592459   4.197970
    17  H    1.097824   2.212217   2.854193   4.101823   2.992152
    18  H    2.179607   1.095283   2.119553   2.782338   3.423874
    19  H    2.181775   1.098902   2.141377   3.342135   2.856608
    20  H    4.136074   3.071428   2.217925   1.077733   3.263595
    21  H    3.187561   2.837538   2.152532   3.189554   1.014597
    22  H    5.234598   4.667817   3.294682   3.262403   2.161662
    23  H    7.627332   7.828070   6.697653   6.658663   5.658066
    24  H    7.760890   8.063106   6.973522   6.741788   6.226257
    25  H    9.015345   9.354725   8.273246   8.165114   7.326458
    26  H    9.882962   9.912065   8.623335   8.118484   7.837140
    27  H    9.780699   9.725362   8.405823   8.051594   7.400869
    28  H    6.334789   6.181036   4.856963   4.372955   4.192403
    29  H   10.425361  10.008000   8.542098   7.778203   7.799495
    30  H    9.598452   8.860583   7.372609   6.359851   6.909094
    31  O    7.843051   6.689830   5.339282   4.225243   5.291246
    32  H    8.384901   7.180748   5.917062   4.719578   6.045157
    33  H    8.095245   6.887809   5.552131   4.608819   5.357599
    34  C    6.993275   6.938042   6.622297   5.807576   7.537107
    35  H    7.022045   7.137930   6.747838   5.998110   7.508067
    36  H    6.063858   6.032254   5.884313   5.209809   6.903807
    37  H    7.811176   7.797379   7.596287   6.813213   8.566835
    38  C    7.467932   7.114220   6.556680   5.489781   7.422076
    39  H    7.686529   7.184755   6.726729   5.643950   7.717918
    40  H    8.473617   8.146398   7.507122   6.392552   8.277983
    41  C    6.691537   6.226920   5.422134   4.254956   6.134216
    42  H    6.752810   6.467502   5.575861   4.496803   6.090547
    43  H    5.654420   5.149990   4.424878   3.321733   5.259523
    44  C    7.481084   6.757255   5.755825   4.418869   6.344669
    45  O    7.216476   6.371065   5.181462   3.814663   5.573129
    46  N    8.707073   7.929806   6.984275   5.631581   7.614503
    47  H    9.358663   8.472484   7.451864   6.071213   8.000780
    48  H    9.109410   8.417939   7.594364   6.286069   8.318496
    49  Zn   6.543700   5.685903   4.258164   3.084533   4.196128
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350177   0.000000
     8  C    5.629031   6.112642   0.000000
     9  C    5.903005   6.206891   1.543589   0.000000
    10  C    4.933305   5.035635   2.543938   1.505397   0.000000
    11  C    3.703304   3.689673   3.067861   2.643091   1.385107
    12  N    5.535130   5.449847   3.875238   2.559698   1.404490
    13  C    4.920708   4.593150   4.780941   3.699925   2.262508
    14  N    3.716120   3.336646   4.444433   3.770345   2.285629
    15  H    4.487711   4.569623   7.849723   8.734577   8.147829
    16  H    5.432010   5.657624   9.289508  10.200587   9.610340
    17  H    4.230837   4.793360   7.773983   8.733230   8.246708
    18  H    4.371786   4.119941   9.192170   9.755079   8.836946
    19  H    4.084618   4.338044   9.109518   9.732654   8.904185
    20  H    3.237397   2.184467   7.867247   8.049168   6.879279
    21  H    2.118340   3.189495   6.563406   7.215244   6.559654
    22  H    1.078491   2.170412   4.996906   5.196576   4.299544
    23  H    4.941056   5.626578   1.097110   2.196809   2.830885
    24  H    5.504225   5.838799   1.097030   2.197295   2.832132
    25  H    6.616145   7.165235   1.094373   2.173494   3.478863
    26  H    6.794240   6.958331   2.171706   1.099674   2.136782
    27  H    6.353832   6.784746   2.172142   1.099597   2.136343
    28  H    3.172720   3.285554   2.940016   3.072662   2.218185
    29  H    6.496340   6.438369   4.332181   2.844002   2.154380
    30  H    5.554911   5.095181   5.833352   4.673304   3.296470
    31  O    4.207625   3.360988   7.634461   7.016866   5.534882
    32  H    5.041189   4.060068   8.431040   7.764455   6.263854
    33  H    4.304726   3.708815   7.901718   7.273744   5.836193
    34  C    7.388309   6.368590   9.107928   9.344173   8.492585
    35  H    7.314016   6.408385   8.382303   8.685707   7.968786
    36  H    6.930060   5.969146   9.168539   9.517961   8.656995
    37  H    8.461897   7.431705  10.095205  10.330886   9.508082
    38  C    7.055463   5.876263   8.990207   8.981909   7.954830
    39  H    7.416219   6.173067   9.883656   9.840303   8.728795
    40  H    7.792601   6.614640   9.176024   9.055084   8.064427
    41  C    5.624159   4.432831   7.736890   7.679750   6.569661
    42  H    5.499235   4.453476   6.831472   6.809554   5.811293
    43  H    4.921343   3.751486   7.701062   7.788985   6.682468
    44  C    5.606307   4.317377   7.921868   7.590938   6.302813
    45  O    4.674041   3.406428   7.295614   6.882540   5.494130
    46  N    6.856729   5.550305   9.001712   8.533913   7.232874
    47  H    7.149000   5.857212   9.328567   8.714417   7.351667
    48  H    7.647998   6.341826   9.628451   9.218321   7.987824
    49  Zn   3.040311   2.030973   6.043366   5.664055   4.241029
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207776   0.000000
    13  C    2.213616   1.363340   0.000000
    14  N    1.411375   2.214397   1.348806   0.000000
    15  H    6.906282   9.091989   8.611036   7.264573   0.000000
    16  H    8.365113  10.520897   9.989835   8.652590   1.772966
    17  H    7.087277   9.232822   8.840015   7.535265   1.777502
    18  H    7.477318   9.467795   8.666431   7.368038   2.547561
    19  H    7.619675   9.577195   8.866199   7.607205   3.099487
    20  H    5.500971   7.247574   6.270001   5.046790   3.971595
    21  H    5.448983   7.364767   6.927448   5.742536   3.697936
    22  H    3.249265   4.911535   4.461579   3.405948   5.345325
    23  H    3.062284   4.155514   4.898772   4.412912   7.328371
    24  H    3.019525   4.193705   4.923183   4.400752   7.221414
    25  H    4.147852   4.709493   5.740720   5.506874   8.588851
    26  H    3.309466   2.875775   4.083653   4.313348   9.389569
    27  H    3.349172   2.821578   4.055675   4.326759   9.471831
    28  H    1.077301   3.263691   3.237601   2.185389   5.931649
    29  H    3.190225   1.014951   2.118203   3.188430  10.091435
    30  H    3.263656   2.162138   1.078331   2.169088   9.331545
    31  O    4.620762   5.053526   3.735859   3.330972   7.803353
    32  H    5.377430   5.686916   4.330280   4.036007   8.312662
    33  H    5.004804   5.325082   4.085366   3.788716   8.175434
    34  C    7.436803   8.934015   8.261145   7.287969   6.080526
    35  H    7.002012   8.512782   7.991448   7.033699   6.032727
    36  H    7.500109   9.177409   8.470944   7.382426   5.178726
    37  H    8.490030   9.921632   9.253141   8.326763   6.893688
    38  C    6.912228   8.171573   7.354900   6.500872   6.673640
    39  H    7.633109   8.860861   7.927607   7.082408   6.984084
    40  H    7.162214   8.187884   7.430285   6.735839   7.649046
    41  C    5.461418   6.789319   5.930730   5.004121   5.976815
    42  H    4.788432   6.146026   5.462863   4.545962   5.964046
    43  H    5.444207   7.020004   6.140220   5.050429   4.989546
    44  C    5.259599   6.218545   5.168381   4.441489   6.923084
    45  O    4.413210   5.333762   4.171538   3.416363   6.794248
    46  N    6.322851   6.955941   5.877111   5.391710   8.151442
    47  H    6.526130   6.886767   5.736287   5.437944   8.879088
    48  H    7.098267   7.766266   6.758707   6.266370   8.483263
    49  Zn   3.052340   4.204390   3.064225   2.027638   6.301626
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765889   0.000000
    18  H    2.496909   3.103870   0.000000
    19  H    2.504097   2.550881   1.756519   0.000000
    20  H    4.916934   4.770694   2.805810   3.823821   0.000000
    21  H    4.104245   2.671484   3.863787   2.888167   4.220422
    22  H    6.285289   4.910121   5.413467   4.963991   4.249987
    23  H    8.644812   7.046197   8.610814   8.355884   7.480083
    24  H    8.760476   7.354966   8.690211   8.782562   7.375687
    25  H    9.995588   8.450693  10.089396   9.955885   8.896153
    26  H   10.935572   9.534182  10.476672  10.584210   8.665431
    27  H   10.845216   9.302059  10.412785  10.238655   8.754372
    28  H    7.418626   6.120943   6.727329   6.871064   5.016916
    29  H   11.518828  10.202851  10.475643  10.557340   8.234278
    30  H   10.658645   9.592696   9.141951   9.379665   6.616808
    31  O    8.773486   8.072449   6.765261   7.044555   4.281315
    32  H    9.266792   8.714116   7.117654   7.552602   4.560720
    33  H    9.014275   8.246412   7.045733   7.100641   4.799925
    34  C    7.474192   7.750984   6.410921   7.987798   5.115908
    35  H    7.564811   7.662726   6.759088   8.222311   5.473215
    36  H    6.473335   6.887244   5.452460   7.072035   4.512093
    37  H    8.189050   8.614719   7.191083   8.830697   6.066596
    38  C    8.064366   8.204374   6.587620   8.106199   4.712851
    39  H    8.203920   8.511370   6.524808   8.110603   4.726314
    40  H    9.099038   9.162220   7.659707   9.142206   5.663159
    41  C    7.441971   7.312445   5.868880   7.194478   3.615014
    42  H    7.571600   7.245954   6.269697   7.470216   4.091439
    43  H    6.389752   6.322010   4.770831   6.121348   2.636081
    44  C    8.291781   8.048172   6.433948   7.599738   3.795297
    45  O    8.110376   7.665720   6.202711   7.114624   3.411780
    46  N    9.466028   9.324960   7.510851   8.738662   4.917745
    47  H   10.142227   9.941113   8.083037   9.204882   5.407439
    48  H    9.801984   9.789596   7.915907   9.271055   5.495789
    49  Zn   7.549849   6.743828   5.846707   6.290427   3.274146
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557194   0.000000
    23  H    5.689521   4.234938   0.000000
    24  H    6.446437   5.065612   1.784598   0.000000
    25  H    7.370625   5.960468   1.768256   1.767002   0.000000
    26  H    8.165639   6.164950   3.093261   2.535090   2.489304
    27  H    7.591314   5.513211   2.535479   3.093834   2.490059
    28  H    4.705958   2.863687   2.773738   2.663660   4.021610
    29  H    8.292468   5.817522   4.709327   4.769565   4.998920
    30  H    7.614497   5.154475   5.950783   5.987053   6.766011
    31  O    6.147842   4.348102   7.366816   7.585760   8.709096
    32  H    6.939867   5.273774   8.229295   8.325946   9.507335
    33  H    6.116660   4.319817   7.536980   7.969934   8.953294
    34  C    8.356457   8.164552   9.288050   8.165063   9.928422
    35  H    8.276281   8.000759   8.636852   7.391488   9.137948
    36  H    7.685285   7.790800   9.224682   8.246485  10.005944
    37  H    9.372559   9.253052  10.314174   9.126740  10.880969
    38  C    8.340725   7.785075   9.181527   8.147276   9.893597
    39  H    8.657552   8.214198  10.008411   9.081509  10.822537
    40  H    9.201358   8.430837   9.486798   8.329197  10.042069
    41  C    7.080422   6.300361   7.857595   6.979972   8.701382
    42  H    6.983060   6.052518   7.043769   6.025686   7.755999
    43  H    6.198400   5.720133   7.676115   6.965026   8.683645
    44  C    7.341188   6.175451   8.029845   7.325836   8.942468
    45  O    6.566883   5.147305   7.301546   6.845411   8.359180
    46  N    8.619911   7.393506   9.183808   8.421327  10.002574
    47  H    9.007600   7.606099   9.501976   8.846170  10.341275
    48  H    9.316999   8.232274   9.863994   8.970306  10.594261
    49  Zn   5.114321   3.296955   5.842630   5.806578   7.137150
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760828   0.000000
    28  H    3.778091   3.856518   0.000000
    29  H    2.936700   2.839926   4.221404   0.000000
    30  H    4.970146   4.927993   4.250089   2.556526   0.000000
    31  O    7.598536   7.384070   5.020894   5.770788   3.439124
    32  H    8.261649   8.166669   5.792134   6.346574   3.871150
    33  H    7.938281   7.510588   5.422452   5.982591   3.759466
    34  C    9.400840  10.379403   6.969585   9.777764   8.645278
    35  H    8.680806   9.750226   6.499972   9.334613   8.475992
    36  H    9.690956  10.525960   6.924959  10.079013   8.895652
    37  H   10.329335  11.379419   8.038850  10.735536   9.595939
    38  C    9.038266   9.969559   6.640793   8.980528   7.584514
    39  H    9.948383  10.791190   7.385303   9.674100   8.053310
    40  H    8.983753  10.053572   7.006046   8.912812   7.603600
    41  C    7.842441   8.623748   5.218773   7.647016   6.212687
    42  H    6.906972   7.800590   4.523873   6.992183   5.883754
    43  H    8.088766   8.701618   5.047846   7.946322   6.490556
    44  C    7.772593   8.431910   5.290059   7.015836   5.218007
    45  O    7.193588   7.624387   4.549168   6.162864   4.201245
    46  N    8.612510   9.350871   6.479140   7.639303   5.720105
    47  H    8.798070   9.449741   6.823593   7.493569   5.396990
    48  H    9.224306  10.085382   7.192695   8.430761   6.632356
    49  Zn   6.225947   6.260295   3.217673   5.129538   3.344171
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976967   0.000000
    33  H    0.976490   1.615149   0.000000
    34  C    7.765249   7.704102   8.656153   0.000000
    35  H    7.986230   8.025194   8.873120   1.097486   0.000000
    36  H    7.692760   7.687019   8.523630   1.097654   1.778693
    37  H    8.710918   8.577640   9.613424   1.094923   1.769343
    38  C    6.648340   6.466748   7.580444   1.543681   2.196630
    39  H    6.711890   6.409898   7.620544   2.166264   3.089661
    40  H    7.061142   6.825033   8.024517   2.162219   2.526532
    41  C    5.277344   5.230025   6.198490   2.554056   2.818675
    42  H    5.523726   5.616541   6.429629   2.807307   2.625390
    43  H    5.130102   5.180853   5.974020   2.753554   3.093679
    44  C    4.154424   3.946419   5.118673   3.952885   4.271820
    45  O    2.915135   2.855618   3.876681   4.998868   5.217615
    46  N    4.755716   4.295131   5.713001   4.425068   4.867158
    47  H    4.433779   3.830159   5.351146   5.438945   5.871744
    48  H    5.758108   5.279524   6.712142   4.021496   4.544285
    49  Zn   2.068163   2.687854   2.780550   6.292575   6.322745
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769303   0.000000
    38  C    2.195364   2.182777   0.000000
    39  H    2.522541   2.500018   1.099790   0.000000
    40  H    3.085898   2.488229   1.100413   1.777308   0.000000
    41  C    2.825966   3.505871   1.546683   2.181956   2.185071
    42  H    3.193142   3.802865   2.179548   3.088551   2.511950
    43  H    2.577102   3.769061   2.180482   2.558743   3.089810
    44  C    4.243000   4.780573   2.614094   2.853724   2.908936
    45  O    5.129458   5.916858   3.806741   4.038353   4.164224
    46  N    4.889052   5.017869   2.896934   2.867300   2.836663
    47  H    5.879895   6.009941   3.907687   3.795621   3.789619
    48  H    4.619420   4.424094   2.494440   2.364361   2.214248
    49  Zn   6.225136   7.324924   5.401048   5.741149   5.863430
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101092   0.000000
    43  H    1.098755   1.755923   0.000000
    44  C    1.518964   2.118849   2.118196   0.000000
    45  O    2.453697   2.776688   2.650606   1.293657   0.000000
    46  N    2.471112   3.110491   3.225976   1.340511   2.273097
    47  H    3.407166   3.976050   4.076476   2.053357   2.504286
    48  H    2.653214   3.325156   3.504837   2.058106   3.197963
    49  Zn   3.878018   3.851129   3.688199   3.187885   1.978993
                   46         47         48         49
    46  N    0.000000
    47  H    1.015254   0.000000
    48  H    1.013803   1.739718   0.000000
    49  Zn   4.243239   4.339842   5.168459   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.298230   -4.437200    1.169598
      2          6           0        3.304544   -3.800151   -0.246061
      3          6           0        2.079255   -2.975424   -0.522865
      4          6           0        1.896996   -1.617835   -0.729734
      5          7           0        0.787089   -3.520187   -0.578223
      6          6           0       -0.118501   -2.527113   -0.803847
      7          7           0        0.525007   -1.343997   -0.899315
      8          6           0       -4.280452   -1.596283    2.870075
      9          6           0       -4.898884   -0.486068    1.993929
     10          6           0       -3.950794    0.038019    0.948616
     11          6           0       -2.619548   -0.234049    0.679759
     12          7           0       -4.320842    0.988405   -0.017004
     13          6           0       -3.254592    1.264723   -0.820406
     14          7           0       -2.192599    0.533020   -0.425365
     15          1           0        3.234051   -3.671409    1.951245
     16          1           0        4.222423   -5.003372    1.324824
     17          1           0        2.461603   -5.135329    1.303343
     18          1           0        4.184387   -3.157128   -0.355797
     19          1           0        3.401493   -4.589520   -1.004403
     20          1           0        2.648855   -0.847270   -0.779205
     21          1           0        0.564728   -4.504041   -0.468708
     22          1           0       -1.181402   -2.685206   -0.895453
     23          1           0       -3.987515   -2.465925    2.268777
     24          1           0       -3.402919   -1.233343    3.419333
     25          1           0       -5.012877   -1.936556    3.608601
     26          1           0       -5.225525    0.344922    2.635835
     27          1           0       -5.803253   -0.871374    1.501212
     28          1           0       -1.958155   -0.901860    1.206223
     29          1           0       -5.242826    1.403900   -0.103229
     30          1           0       -3.278794    1.963843   -1.641042
     31          8           0       -0.404546    0.912780   -3.209971
     32          1           0        0.072992    1.690564   -3.558502
     33          1           0       -0.764466    0.360493   -3.930367
     34          6           0        3.967968    2.261219    3.063938
     35          1           0        3.200248    2.063537    3.822887
     36          1           0        4.416978    1.303219    2.771586
     37          1           0        4.751501    2.864163    3.534462
     38          6           0        3.377633    2.999819    1.843722
     39          1           0        4.184087    3.197968    1.122677
     40          1           0        2.981662    3.970064    2.179495
     41          6           0        2.258373    2.173048    1.168493
     42          1           0        1.434080    2.014101    1.881011
     43          1           0        2.634607    1.172361    0.914846
     44          6           0        1.643065    2.747931   -0.095689
     45          8           0        0.842945    2.046889   -0.831826
     46          7           0        1.930692    4.006942   -0.455037
     47          1           0        1.515998    4.415760   -1.286685
     48          1           0        2.564995    4.578437    0.091633
     49         30           0       -0.314978    0.482285   -1.189092
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978699      0.1573146      0.1207389
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.6965907815 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47298.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000124   -0.000440   -0.000881 Ang=   0.11 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09219250     A.U. after    9 cycles
            NFock=  9  Conv=0.51D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12334 LenP2D=   47298.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000003907   -0.000023054   -0.000041631
      3        6          -0.000024622    0.000009438   -0.000013997
      4        6           0.000016583   -0.000011862    0.000036792
      5        7           0.000016912   -0.000001616    0.000032376
      6        6          -0.000031355    0.000002078   -0.000009432
      7        7           0.000002949    0.000038334   -0.000048868
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000013374    0.000015093   -0.000003039
     10        6          -0.000064590   -0.000000963    0.000040762
     11        6           0.000063216    0.000001886   -0.000009554
     12        7           0.000029173   -0.000021817   -0.000021577
     13        6          -0.000002658    0.000026459   -0.000024783
     14        7          -0.000002773   -0.000031843    0.000088215
     15        1          -0.000000557   -0.000002013   -0.000003656
     16        1           0.000002134    0.000001127   -0.000002217
     17        1          -0.000002268    0.000001495   -0.000007152
     18        1           0.000004768    0.000001261    0.000002006
     19        1          -0.000002972    0.000004157    0.000014341
     20        1          -0.000008400    0.000014639   -0.000015342
     21        1           0.000001975   -0.000003613   -0.000009397
     22        1           0.000003233    0.000001126    0.000005248
     23        1          -0.000001095    0.000000247    0.000001928
     24        1           0.000002149    0.000002419    0.000000885
     25        1           0.000002293   -0.000000131   -0.000003962
     26        1           0.000005545   -0.000001992   -0.000012181
     27        1          -0.000001659    0.000009258   -0.000000895
     28        1          -0.000002041    0.000005872   -0.000005381
     29        1          -0.000002777    0.000008658    0.000000452
     30        1          -0.000000118   -0.000010216    0.000002324
     31        8           0.000002918   -0.000112601   -0.000016338
     32        1           0.000018652    0.000008749   -0.000028321
     33        1          -0.000028797    0.000039823    0.000038561
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000001296   -0.000012016   -0.000001204
     36        1           0.000005173    0.000002938   -0.000002352
     37        1          -0.000000383   -0.000025194    0.000011194
     38        6          -0.000073658   -0.000042128   -0.000005355
     39        1          -0.000016675    0.000026064   -0.000021946
     40        1           0.000041642    0.000005933   -0.000000835
     41        6           0.000123956   -0.000017595   -0.000036174
     42        1          -0.000004598    0.000016143   -0.000001966
     43        1          -0.000059699    0.000025559    0.000010561
     44        6          -0.000042499   -0.000093453    0.000026967
     45        8           0.000034289    0.000027892    0.000011641
     46        7          -0.000019121    0.000033108   -0.000003186
     47        1          -0.000006526   -0.000001670    0.000001395
     48        1           0.000012277   -0.000016076    0.000015803
     49       30           0.000002978    0.000062304    0.000004153
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000123956 RMS     0.000026799

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000083417 RMS     0.000015850
 Search for a local minimum.
 Step number 108 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105  106  107  108
 DE= -2.43D-06 DEPred=-9.81D-07 R= 2.48D+00
 TightC=F SS=  1.41D+00  RLast= 4.22D-02 DXNew= 1.0607D+00 1.2669D-01
 Trust test= 2.48D+00 RLast= 4.22D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1  1  1  1  1  1  1 -1  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU= -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00051   0.00073   0.00126   0.00169   0.00230
     Eigenvalues ---    0.00239   0.00253   0.00288   0.00425   0.00578
     Eigenvalues ---    0.00609   0.00786   0.01030   0.01252   0.01469
     Eigenvalues ---    0.01584   0.01905   0.01931   0.02014   0.02045
     Eigenvalues ---    0.02257   0.02276   0.02315   0.02468   0.02935
     Eigenvalues ---    0.03198   0.03407   0.03727   0.03804   0.03969
     Eigenvalues ---    0.04133   0.04146   0.04208   0.04387   0.04526
     Eigenvalues ---    0.04803   0.04907   0.05295   0.05325   0.05356
     Eigenvalues ---    0.05383   0.05474   0.05513   0.05552   0.05590
     Eigenvalues ---    0.05893   0.06501   0.08580   0.09465   0.09548
     Eigenvalues ---    0.09605   0.10383   0.11144   0.11611   0.12733
     Eigenvalues ---    0.12898   0.13017   0.13123   0.13753   0.14143
     Eigenvalues ---    0.15354   0.15553   0.15775   0.15841   0.15902
     Eigenvalues ---    0.15951   0.15992   0.16002   0.16009   0.16014
     Eigenvalues ---    0.16031   0.16044   0.16074   0.16080   0.16113
     Eigenvalues ---    0.16171   0.16238   0.16387   0.16567   0.16768
     Eigenvalues ---    0.20098   0.21145   0.21811   0.22240   0.23002
     Eigenvalues ---    0.23336   0.23758   0.24104   0.24878   0.25099
     Eigenvalues ---    0.25715   0.26299   0.26940   0.27706   0.28034
     Eigenvalues ---    0.28693   0.31480   0.32189   0.32490   0.32515
     Eigenvalues ---    0.32975   0.33659   0.33832   0.33902   0.33939
     Eigenvalues ---    0.33988   0.34065   0.34101   0.34148   0.34156
     Eigenvalues ---    0.34185   0.34237   0.34321   0.34479   0.35882
     Eigenvalues ---    0.36251   0.36346   0.36438   0.37081   0.39032
     Eigenvalues ---    0.39732   0.40277   0.42809   0.43156   0.44891
     Eigenvalues ---    0.45144   0.45155   0.45304   0.45717   0.46960
     Eigenvalues ---    0.50764   0.51108   0.51516   0.51924   0.53406
     Eigenvalues ---    0.53875   0.56410   0.699051000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   108  107  106  105  104
 RFO step:  Lambda=-1.78192619D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.95940   -1.34393    0.03349    0.38517   -0.03414
 Iteration  1 RMS(Cart)=  0.00657901 RMS(Int)=  0.00001134
 Iteration  2 RMS(Cart)=  0.00002124 RMS(Int)=  0.00000262
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000262
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624   0.00000   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070  -0.00001   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363  -0.00004   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00000   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00003   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353   0.00002   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842  -0.00002   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208  -0.00005   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00002   0.00000   0.00000   0.00000   4.72043
    R1        2.93362   0.00003   0.00003   0.00010   0.00013   2.93375
    R2        2.07141   0.00000  -0.00002   0.00002   0.00000   2.07141
    R3        2.06904   0.00000  -0.00001   0.00000  -0.00001   2.06903
    R4        2.07459   0.00000   0.00000   0.00001   0.00001   2.07459
    R5        2.83970  -0.00001   0.00000  -0.00004  -0.00004   2.83966
    R6        2.06978   0.00000  -0.00002   0.00001  -0.00001   2.06978
    R7        2.07662   0.00000  -0.00003   0.00002  -0.00001   2.07662
    R8        2.61784   0.00000  -0.00001  -0.00001  -0.00002   2.61782
    R9        2.65204   0.00000   0.00006   0.00001   0.00007   2.65211
   R10        2.66317   0.00001   0.00000   0.00001   0.00002   2.66319
   R11        2.03662  -0.00001  -0.00002   0.00002   0.00000   2.03662
   R12        2.57530  -0.00001  -0.00003  -0.00002  -0.00005   2.57525
   R13        1.91731  -0.00001  -0.00002   0.00001  -0.00001   1.91730
   R14        2.55147   0.00000   0.00000   0.00002   0.00002   2.55149
   R15        2.03805   0.00000   0.00001   0.00001   0.00001   2.03807
   R16        3.83798   0.00003   0.00008  -0.00007   0.00001   3.83799
   R17        2.91696  -0.00003  -0.00004  -0.00005  -0.00009   2.91687
   R18        2.07324   0.00000  -0.00003   0.00004   0.00001   2.07325
   R19        2.07309   0.00000  -0.00007   0.00004  -0.00003   2.07306
   R20        2.06807   0.00000   0.00001   0.00000   0.00001   2.06807
   R21        2.84479  -0.00003   0.00001  -0.00006  -0.00005   2.84473
   R22        2.07808   0.00000  -0.00002   0.00003   0.00001   2.07809
   R23        2.07794   0.00001  -0.00003   0.00005   0.00002   2.07795
   R24        2.61747  -0.00005  -0.00005  -0.00001  -0.00006   2.61741
   R25        2.65410   0.00002   0.00004   0.00003   0.00007   2.65417
   R26        2.66711  -0.00002  -0.00001  -0.00002  -0.00003   2.66708
   R27        2.03580   0.00000  -0.00001   0.00002   0.00001   2.03581
   R28        2.57634  -0.00001  -0.00001   0.00001   0.00000   2.57634
   R29        1.91798   0.00000  -0.00002   0.00001  -0.00001   1.91797
   R30        2.54887   0.00001  -0.00002   0.00003   0.00000   2.54888
   R31        2.03775   0.00000  -0.00001   0.00002   0.00000   2.03775
   R32        3.83168   0.00001   0.00022  -0.00009   0.00013   3.83181
   R33        1.84620   0.00000  -0.00001   0.00000  -0.00001   1.84619
   R34        1.84530   0.00000   0.00001   0.00002   0.00002   1.84532
   R35        3.90826   0.00001   0.00000  -0.00011  -0.00011   3.90815
   R36        2.07395   0.00000  -0.00001  -0.00001  -0.00002   2.07393
   R37        2.07427   0.00000   0.00007  -0.00011  -0.00004   2.07422
   R38        2.06911   0.00002   0.00009   0.00000   0.00009   2.06919
   R39        2.91713  -0.00001  -0.00023   0.00016  -0.00007   2.91707
   R40        2.07830   0.00002   0.00002  -0.00002  -0.00001   2.07829
   R41        2.07948   0.00002   0.00010  -0.00006   0.00004   2.07952
   R42        2.92281  -0.00001   0.00016  -0.00018  -0.00001   2.92279
   R43        2.08076   0.00000   0.00007  -0.00006   0.00001   2.08077
   R44        2.07635   0.00005   0.00006  -0.00001   0.00005   2.07639
   R45        2.87043  -0.00007  -0.00021   0.00004  -0.00017   2.87026
   R46        2.44466   0.00003   0.00009  -0.00002   0.00008   2.44474
   R47        2.53320  -0.00002  -0.00006   0.00001  -0.00006   2.53314
   R48        3.73975   0.00001  -0.00014  -0.00014  -0.00027   3.73948
   R49        1.91855   0.00000  -0.00001   0.00000   0.00000   1.91855
   R50        1.91581   0.00001   0.00002   0.00001   0.00003   1.91584
    A1        1.94317   0.00000   0.00001   0.00002   0.00003   1.94319
    A2        1.91564   0.00000  -0.00004  -0.00002  -0.00006   1.91558
    A3        1.95536  -0.00001  -0.00008   0.00002  -0.00006   1.95530
    A4        1.88555   0.00000   0.00006  -0.00002   0.00005   1.88560
    A5        1.88891   0.00001   0.00008   0.00000   0.00008   1.88899
    A6        1.87251   0.00000  -0.00003  -0.00001  -0.00004   1.87248
    A7        1.97130  -0.00001  -0.00010  -0.00001  -0.00010   1.97119
    A8        1.91298   0.00001   0.00002   0.00001   0.00003   1.91302
    A9        1.91228  -0.00001  -0.00015   0.00003  -0.00012   1.91216
   A10        1.89056   0.00000  -0.00002  -0.00004  -0.00006   1.89049
   A11        1.91671   0.00001   0.00017  -0.00001   0.00015   1.91686
   A12        1.85637   0.00000   0.00010   0.00001   0.00011   1.85648
   A13        2.30856   0.00000  -0.00001  -0.00001  -0.00002   2.30854
   A14        2.14717   0.00001   0.00002   0.00001   0.00003   2.14720
   A15        1.82697  -0.00001  -0.00003   0.00001  -0.00002   1.82695
   A16        1.91397   0.00001   0.00004  -0.00003   0.00001   1.91398
   A17        2.23414  -0.00001  -0.00009  -0.00001  -0.00011   2.23403
   A18        2.13496   0.00000   0.00004   0.00004   0.00009   2.13505
   A19        1.91294   0.00000  -0.00002   0.00003   0.00001   1.91296
   A20        2.18211   0.00000   0.00004   0.00000   0.00005   2.18216
   A21        2.18813   0.00000  -0.00003  -0.00003  -0.00006   2.18807
   A22        1.91085   0.00001   0.00004  -0.00004   0.00000   1.91085
   A23        2.16778  -0.00001   0.00000   0.00003   0.00003   2.16781
   A24        2.20454   0.00000  -0.00004   0.00002  -0.00003   2.20451
   A25        1.86003  -0.00001  -0.00004   0.00004   0.00000   1.86003
   A26        2.20748   0.00000   0.00039   0.00012   0.00052   2.20800
   A27        2.21545   0.00001  -0.00036  -0.00016  -0.00052   2.21492
   A28        1.94551   0.00000   0.00005  -0.00003   0.00003   1.94554
   A29        1.94627   0.00000  -0.00004   0.00005   0.00001   1.94628
   A30        1.91616  -0.00001   0.00008  -0.00011  -0.00003   1.91613
   A31        1.89977   0.00000  -0.00004   0.00004   0.00000   1.89976
   A32        1.87769   0.00000  -0.00006   0.00001  -0.00005   1.87764
   A33        1.87585   0.00000   0.00001   0.00004   0.00005   1.87590
   A34        1.97382  -0.00002   0.00006  -0.00013  -0.00007   1.97375
   A35        1.90836   0.00001   0.00001   0.00001   0.00002   1.90839
   A36        1.90903   0.00001  -0.00002   0.00005   0.00003   1.90906
   A37        1.90638   0.00000  -0.00003   0.00002  -0.00001   1.90637
   A38        1.90586   0.00000   0.00001   0.00002   0.00003   1.90589
   A39        1.85673   0.00000  -0.00004   0.00004   0.00000   1.85673
   A40        2.30730   0.00000   0.00006  -0.00005   0.00001   2.30731
   A41        2.14962  -0.00001  -0.00004  -0.00001  -0.00005   2.14957
   A42        1.82626   0.00001  -0.00001   0.00006   0.00004   1.82630
   A43        1.91344   0.00000   0.00002  -0.00002   0.00000   1.91344
   A44        2.23568   0.00000   0.00002   0.00001   0.00003   2.23571
   A45        2.13393   0.00000  -0.00004   0.00001  -0.00002   2.13390
   A46        1.91372  -0.00002  -0.00001  -0.00007  -0.00007   1.91364
   A47        2.18311   0.00001  -0.00003   0.00004   0.00000   2.18312
   A48        2.18636   0.00001   0.00004   0.00003   0.00007   2.18643
   A49        1.91054   0.00000   0.00000   0.00003   0.00003   1.91057
   A50        2.16798   0.00000   0.00001  -0.00002  -0.00001   2.16797
   A51        2.20467   0.00000  -0.00002  -0.00001  -0.00003   2.20465
   A52        1.86083   0.00000   0.00000   0.00000   0.00000   1.86083
   A53        2.16694   0.00004   0.00012   0.00002   0.00014   2.16708
   A54        2.25540  -0.00004  -0.00013  -0.00002  -0.00014   2.25525
   A55        1.94685   0.00001  -0.00005  -0.00001  -0.00005   1.94679
   A56        2.08649   0.00007   0.00077   0.00056   0.00134   2.08782
   A57        2.23840  -0.00008  -0.00081  -0.00067  -0.00148   2.23692
   A58        1.88928   0.00001   0.00005   0.00003   0.00008   1.88936
   A59        1.87821   0.00000  -0.00005  -0.00001  -0.00006   1.87815
   A60        1.94475  -0.00001  -0.00016   0.00001  -0.00015   1.94460
   A61        1.87794   0.00001  -0.00006   0.00003  -0.00003   1.87791
   A62        1.94281   0.00000   0.00017  -0.00008   0.00009   1.94290
   A63        1.92823  -0.00001   0.00005   0.00003   0.00008   1.92830
   A64        1.90078   0.00002   0.00029   0.00016   0.00045   1.90122
   A65        1.89471   0.00002   0.00008  -0.00010  -0.00002   1.89469
   A66        1.94557  -0.00003  -0.00020   0.00001  -0.00019   1.94538
   A67        1.88079   0.00001   0.00009   0.00014   0.00023   1.88103
   A68        1.91849   0.00000  -0.00010  -0.00014  -0.00024   1.91824
   A69        1.92210  -0.00001  -0.00014  -0.00006  -0.00020   1.92191
   A70        1.91388   0.00003   0.00008  -0.00002   0.00006   1.91394
   A71        1.91753  -0.00003  -0.00038  -0.00010  -0.00048   1.91705
   A72        2.04224  -0.00004  -0.00018   0.00002  -0.00017   2.04207
   A73        1.84861   0.00000   0.00014   0.00002   0.00015   1.84876
   A74        1.86496   0.00000   0.00012   0.00008   0.00020   1.86516
   A75        1.86635   0.00004   0.00027   0.00001   0.00029   1.86664
   A76        2.11652  -0.00005   0.00004  -0.00008  -0.00003   2.11649
   A77        2.08478   0.00000   0.00000   0.00006   0.00005   2.08482
   A78        2.08188   0.00004  -0.00004   0.00002  -0.00002   2.08186
   A79        2.10615   0.00000  -0.00001   0.00001  -0.00001   2.10614
   A80        2.11664   0.00000   0.00002  -0.00001   0.00001   2.11665
   A81        2.06040   0.00000  -0.00001   0.00001   0.00000   2.06040
   A82        1.93023  -0.00001  -0.00035  -0.00018  -0.00054   1.92969
   A83        1.92251   0.00000  -0.00004  -0.00030  -0.00035   1.92216
   A84        2.02993   0.00002   0.00074   0.00069   0.00144   2.03137
   A85        1.89941   0.00001   0.00009   0.00013   0.00022   1.89964
   A86        2.04209   0.00000  -0.00050  -0.00063  -0.00113   2.04096
   A87        1.60798  -0.00003   0.00016   0.00034   0.00049   1.60847
   A88        2.86190   0.00003   0.00216   0.00092   0.00308   2.86498
   A89        3.61409   0.00001   0.00083   0.00038   0.00119   3.61528
    D1       -1.02990   0.00000   0.00080  -0.00012   0.00068  -1.02922
    D2        1.07977   0.00000   0.00072  -0.00016   0.00055   1.08032
    D3        3.11058   0.00000   0.00076  -0.00012   0.00064   3.11122
    D4       -3.11676   0.00000   0.00074  -0.00010   0.00064  -3.11612
    D5       -1.00709   0.00000   0.00066  -0.00014   0.00052  -1.00657
    D6        1.02373   0.00000   0.00070  -0.00010   0.00060   1.02433
    D7        1.08812   0.00000   0.00086  -0.00009   0.00077   1.08889
    D8       -3.08539   0.00000   0.00077  -0.00014   0.00064  -3.08475
    D9       -1.05457   0.00000   0.00082  -0.00009   0.00073  -1.05385
   D10        1.98709   0.00000   0.00226  -0.00075   0.00152   1.98861
   D11       -1.11545   0.00001   0.00278  -0.00083   0.00195  -1.11350
   D12       -0.13528   0.00000   0.00231  -0.00073   0.00159  -0.13370
   D13        3.04536   0.00001   0.00283  -0.00081   0.00202   3.04738
   D14       -2.15586  -0.00001   0.00212  -0.00071   0.00140  -2.15446
   D15        1.02478   0.00000   0.00264  -0.00080   0.00184   1.02661
   D16       -3.10221   0.00001   0.00042  -0.00006   0.00036  -3.10185
   D17        0.05559   0.00001   0.00090  -0.00005   0.00085   0.05644
   D18        0.00554   0.00000  -0.00003   0.00001  -0.00002   0.00553
   D19       -3.11985   0.00000   0.00045   0.00003   0.00047  -3.11937
   D20        3.10868   0.00000  -0.00023  -0.00005  -0.00027   3.10841
   D21       -0.03518  -0.00001  -0.00026  -0.00008  -0.00034  -0.03552
   D22       -0.00304   0.00000   0.00017  -0.00011   0.00006  -0.00299
   D23        3.13627   0.00000   0.00014  -0.00014  -0.00001   3.13627
   D24       -0.00609   0.00000  -0.00012   0.00009  -0.00003  -0.00611
   D25        3.11414  -0.00001  -0.00025  -0.00018  -0.00043   3.11371
   D26        3.12040  -0.00001  -0.00057   0.00008  -0.00049   3.11991
   D27       -0.04256  -0.00002  -0.00069  -0.00019  -0.00089  -0.04345
   D28       -0.00067  -0.00001  -0.00026   0.00018  -0.00008  -0.00075
   D29        3.13423   0.00000   0.00042   0.00003   0.00045   3.13468
   D30       -3.13998   0.00000  -0.00022   0.00021  -0.00001  -3.14000
   D31       -0.00508   0.00001   0.00046   0.00006   0.00051  -0.00457
   D32        0.00407   0.00001   0.00023  -0.00016   0.00007   0.00414
   D33       -3.11603   0.00002   0.00035   0.00010   0.00045  -3.11558
   D34       -3.13066   0.00000  -0.00047  -0.00001  -0.00048  -3.13113
   D35        0.03243   0.00001  -0.00034   0.00026  -0.00009   0.03234
   D36       -2.61819   0.00001  -0.00071  -0.00085  -0.00157  -2.61975
   D37        1.56466  -0.00001  -0.00057  -0.00071  -0.00128   1.56338
   D38       -0.23369   0.00001  -0.00109  -0.00129  -0.00238  -0.23607
   D39        0.49778   0.00000  -0.00086  -0.00118  -0.00204   0.49574
   D40       -1.60256  -0.00002  -0.00072  -0.00103  -0.00175  -1.60430
   D41        2.88228   0.00000  -0.00124  -0.00161  -0.00285   2.87943
   D42       -1.06291   0.00000   0.00038  -0.00007   0.00031  -1.06260
   D43        3.09197   0.00000   0.00037  -0.00001   0.00036   3.09233
   D44        1.06520   0.00000   0.00042  -0.00010   0.00033   1.06552
   D45        1.06434   0.00000   0.00034   0.00000   0.00033   1.06467
   D46       -1.06396   0.00001   0.00033   0.00005   0.00038  -1.06358
   D47       -3.09073   0.00000   0.00038  -0.00003   0.00035  -3.09039
   D48        3.14140   0.00000   0.00037   0.00001   0.00038  -3.14141
   D49        1.01310   0.00000   0.00036   0.00006   0.00042   1.01353
   D50       -1.01367   0.00000   0.00041  -0.00002   0.00039  -1.01328
   D51       -0.07377   0.00002   0.00390   0.00001   0.00390  -0.06986
   D52        3.06789   0.00001   0.00394  -0.00011   0.00383   3.07171
   D53        2.05564   0.00001   0.00393  -0.00005   0.00388   2.05952
   D54       -1.08589   0.00001   0.00397  -0.00017   0.00380  -1.08209
   D55       -2.20366   0.00001   0.00387   0.00002   0.00389  -2.19976
   D56        0.93800   0.00001   0.00392  -0.00010   0.00382   0.94181
   D57        3.14032  -0.00001   0.00008  -0.00021  -0.00013   3.14020
   D58       -0.01933   0.00000   0.00044  -0.00016   0.00027  -0.01906
   D59       -0.00132   0.00000   0.00004  -0.00010  -0.00006  -0.00138
   D60        3.12221   0.00001   0.00040  -0.00006   0.00034   3.12255
   D61       -3.14151   0.00000  -0.00011   0.00020   0.00009  -3.14141
   D62       -0.00182   0.00000  -0.00026   0.00009  -0.00017  -0.00199
   D63        0.00013   0.00000  -0.00008   0.00011   0.00003   0.00017
   D64        3.13982   0.00000  -0.00023   0.00000  -0.00023   3.13959
   D65        0.00205   0.00000   0.00000   0.00006   0.00006   0.00211
   D66        3.13695   0.00002  -0.00069   0.00039  -0.00030   3.13665
   D67       -3.12273  -0.00001  -0.00033   0.00002  -0.00031  -3.12305
   D68        0.01217   0.00001  -0.00102   0.00035  -0.00067   0.01149
   D69        0.00116   0.00000   0.00008  -0.00008   0.00000   0.00116
   D70       -3.14151   0.00000  -0.00003  -0.00005  -0.00008   3.14159
   D71       -3.13852   0.00001   0.00024   0.00003   0.00027  -3.13825
   D72        0.00199   0.00000   0.00012   0.00006   0.00018   0.00217
   D73       -0.00194   0.00000  -0.00005   0.00001  -0.00004  -0.00198
   D74       -3.13638  -0.00002   0.00069  -0.00034   0.00035  -3.13603
   D75        3.14076   0.00000   0.00007  -0.00002   0.00005   3.14081
   D76        0.00632  -0.00001   0.00081  -0.00037   0.00044   0.00675
   D77        0.51850   0.00000   0.00317   0.00086   0.00403   0.52253
   D78        2.63259   0.00001   0.00295   0.00046   0.00341   2.63600
   D79       -1.86020  -0.00002   0.00296   0.00067   0.00362  -1.85658
   D80       -2.63137   0.00002   0.00231   0.00127   0.00358  -2.62779
   D81       -0.51728   0.00003   0.00209   0.00087   0.00296  -0.51432
   D82        1.27312   0.00000   0.00209   0.00108   0.00317   1.27629
   D83       -2.07525  -0.00001  -0.00222  -0.00276  -0.00499  -2.08024
   D84        2.08912  -0.00001  -0.00182  -0.00243  -0.00425   2.08487
   D85        0.00311   0.00000  -0.00136  -0.00193  -0.00328  -0.00018
   D86        0.88976  -0.00002  -0.00281  -0.00363  -0.00645   0.88330
   D87       -1.22906  -0.00002  -0.00241  -0.00331  -0.00572  -1.23477
   D88        2.96812  -0.00001  -0.00195  -0.00280  -0.00475   2.96337
   D89        3.11787   0.00001  -0.00068   0.00002  -0.00066   3.11721
   D90        1.07454  -0.00002  -0.00100  -0.00018  -0.00117   1.07337
   D91       -1.04562   0.00000  -0.00075  -0.00004  -0.00079  -1.04641
   D92       -1.05446   0.00001  -0.00061   0.00001  -0.00060  -1.05507
   D93       -3.09778  -0.00002  -0.00093  -0.00019  -0.00112  -3.09890
   D94        1.06524   0.00000  -0.00068  -0.00005  -0.00073   1.06450
   D95        1.03090   0.00002  -0.00054   0.00001  -0.00053   1.03037
   D96       -1.01242  -0.00001  -0.00086  -0.00019  -0.00105  -1.01347
   D97       -3.13259   0.00001  -0.00061  -0.00005  -0.00066  -3.13325
   D98        1.07432  -0.00001  -0.00071  -0.00088  -0.00158   1.07274
   D99       -0.95065  -0.00001  -0.00070  -0.00083  -0.00152  -0.95218
   D100      -3.08219  -0.00001  -0.00062  -0.00077  -0.00139  -3.08358
   D101      -3.09949  -0.00001  -0.00055  -0.00076  -0.00131  -3.10080
   D102       1.15872  -0.00001  -0.00053  -0.00072  -0.00125   1.15747
   D103      -0.97282   0.00000  -0.00046  -0.00066  -0.00111  -0.97394
   D104      -1.02985   0.00000  -0.00058  -0.00071  -0.00129  -1.03115
   D105      -3.05483   0.00000  -0.00057  -0.00067  -0.00124  -3.05606
   D106       1.09682   0.00000  -0.00049  -0.00061  -0.00110   1.09572
   D107       2.96703  -0.00002  -0.00304   0.00033  -0.00271   2.96432
   D108      -0.17776  -0.00003  -0.00367   0.00038  -0.00330  -0.18106
   D109      -1.16422   0.00000  -0.00297   0.00038  -0.00259  -1.16681
   D110       1.97417  -0.00001  -0.00360   0.00043  -0.00317   1.97100
   D111       0.80915   0.00002  -0.00263   0.00044  -0.00219   0.80696
   D112      -2.33564   0.00001  -0.00327   0.00049  -0.00277  -2.33842
   D113      -0.66287   0.00000   0.00284   0.00121   0.00405  -0.65882
   D114       1.52412   0.00001   0.00285   0.00115   0.00401   1.52812
   D115      -2.70329   0.00000   0.00296   0.00129   0.00425  -2.69904
   D116       2.56004  -0.00001   0.00272   0.00074   0.00346   2.56350
   D117      -1.53616   0.00000   0.00273   0.00068   0.00341  -1.53275
   D118       0.51962  -0.00001   0.00284   0.00081   0.00365   0.52327
   D119      -3.12116   0.00000   0.00089  -0.00024   0.00066  -3.12050
   D120       0.01984  -0.00001   0.00014   0.00000   0.00014   0.01998
   D121       0.01729  -0.00001   0.00027  -0.00019   0.00008   0.01738
   D122      -3.12490  -0.00002  -0.00048   0.00004  -0.00043  -3.12533
         Item               Value     Threshold  Converged?
 Maximum Force            0.000083     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.030199     0.001800     NO 
 RMS     Displacement     0.006579     0.001200     NO 
 Predicted change in Energy=-3.812104D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.054241    2.927584    0.322392
      3          6           0       -2.698012    2.505495   -0.168058
      4          6           0       -2.209421    1.294037   -0.629234
      5          7           0       -1.591461    3.368334   -0.194239
      6          6           0       -0.496924    2.694608   -0.647239
      7          7           0       -0.836250    1.416864   -0.921532
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.894354    1.542035    1.460535
     10          6           0        4.004490    0.967312    0.390970
     11          6           0        2.627164    0.921575    0.252006
     12          7           0        4.498405    0.319405   -0.753127
     13          6           0        3.457868   -0.090367   -1.532914
     14          7           0        2.293531    0.262268   -0.950464
     15          1           0       -3.732219    2.469629    2.452328
     16          1           0       -5.076806    3.580885    2.134998
     17          1           0       -3.414510    4.168830    2.038216
     18          1           0       -4.755094    2.104249    0.147573
     19          1           0       -4.418552    3.776148   -0.273256
     20          1           0       -2.750153    0.373624   -0.777405
     21          1           0       -1.607772    4.344822    0.080721
     22          1           0        0.480013    3.135630   -0.766631
     23          1           0        3.549911    3.135299    2.153266
     24          1           0        3.415179    1.618328    3.083537
     25          1           0        4.808468    2.681391    3.309400
     26          1           0        5.483139    0.732305    1.915463
     27          1           0        5.617547    2.229473    0.998415
     28          1           0        1.877965    1.296974    0.929030
     29          1           0        5.480901    0.180180   -0.966279
     30          1           0        3.570959   -0.613710   -2.468929
     31          8           0        0.382376   -0.115868   -3.652630
     32          1           0        0.082712   -0.925111   -4.110651
     33          1           0        0.515633    0.621847   -4.278392
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.111589   -3.289857    3.238610
     36          1           0       -3.573624   -2.707512    2.409660
     37          1           0       -3.440734   -4.404843    2.891158
     38          6           0       -2.246509   -3.903829    1.134007
     39          1           0       -3.045873   -4.183223    0.432233
     40          1           0       -1.593832   -4.779950    1.265841
     41          6           0       -1.435276   -2.717268    0.562885
     42          1           0       -0.610629   -2.468086    1.248652
     43          1           0       -2.068994   -1.820920    0.515136
     44          6           0       -0.822650   -2.900358   -0.814847
     45          8           0       -0.296828   -1.905694   -1.453450
     46          7           0       -0.822056   -4.116043   -1.379648
     47          1           0       -0.401338   -4.263119   -2.291845
     48          1           0       -1.238230   -4.913698   -0.912348
     49         30           0        0.394317   -0.056170   -1.585423
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552473   0.000000
     3  C    2.546933   1.502684   0.000000
     4  C    3.677401   2.641482   1.385292   0.000000
     5  N    3.193030   2.554692   1.403436   2.207669   0.000000
     6  C    4.383043   3.694451   2.260568   2.212368   1.362765
     7  N    4.641016   3.766309   2.284512   1.409299   2.215295
     8  C    8.270360   8.492277   7.340522   7.151024   6.426651
     9  C    9.136206   9.126470   7.824614   7.408931   6.938259
    10  C    8.521215   8.294005   6.899424   6.305574   6.117357
    11  C    7.274769   6.976403   5.571602   4.930301   4.897199
    12  N    9.427204   9.005947   7.543852   6.779394   6.833358
    13  C    8.910091   8.305538   6.818811   5.903505   6.265013
    14  N    7.575372   7.001305   5.528085   4.630801   5.031171
    15  H    1.096142   2.202283   2.817321   3.632761   3.520630
    16  H    1.094884   2.181280   3.481263   4.592662   4.197398
    17  H    1.097827   2.212239   2.854417   4.102678   2.991346
    18  H    2.179690   1.095279   2.119483   2.782144   3.423933
    19  H    2.181745   1.098899   2.141467   3.341833   2.857446
    20  H    4.137161   3.071304   2.217858   1.077732   3.263578
    21  H    3.186027   2.837636   2.152588   3.189562   1.014592
    22  H    5.233570   4.667838   3.294723   3.262422   2.161663
    23  H    7.620915   7.824217   6.694904   6.656010   5.656748
    24  H    7.767948   8.070335   6.980762   6.747293   6.234804
    25  H    9.015257   9.355771   8.274714   8.166294   7.328470
    26  H    9.886956   9.915581   8.626500   8.121977   7.838971
    27  H    9.774738   9.720486   8.401510   8.048957   7.395216
    28  H    6.335200   6.182068   4.858363   4.374348   4.193946
    29  H   10.423813  10.006390   8.540425   7.777875   7.796068
    30  H    9.596932   8.858663   7.370443   6.358991   6.905177
    31  O    7.842640   6.689317   5.338780   4.224472   5.291140
    32  H    8.388022   7.183976   5.919926   4.722156   6.047711
    33  H    8.090267   6.882396   5.547115   4.603706   5.353816
    34  C    6.993275   6.935435   6.620551   5.805944   7.536052
    35  H    7.023073   7.136862   6.747991   5.998489   7.509094
    36  H    6.063045   6.028432   5.881052   5.206565   6.901099
    37  H    7.810314   7.793550   7.593629   6.810765   8.565148
    38  C    7.468863   7.113003   6.555811   5.488916   7.421434
    39  H    7.687264   7.182788   6.724604   5.641519   7.715814
    40  H    8.474571   8.145537   7.506862   6.392462   8.278065
    41  C    6.693293   6.227452   5.422732   4.255703   6.134507
    42  H    6.753351   6.467586   5.576804   4.498462   6.091614
    43  H    5.656674   5.150402   4.424961   3.321484   5.259240
    44  C    7.484432   6.760281   5.758347   4.421599   6.346079
    45  O    7.219565   6.374350   5.184255   3.817803   5.574680
    46  N    8.711860   7.934522   6.987984   5.635323   7.616631
    47  H    9.364213   8.478452   7.456495   6.075806   8.003463
    48  H    9.114451   8.422600   7.597983   6.289621   8.320607
    49  Zn   6.544003   5.686142   4.258350   3.084933   4.195943
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350188   0.000000
     8  C    5.631575   6.114309   0.000000
     9  C    5.902289   6.207232   1.543543   0.000000
    10  C    4.931953   5.035626   2.543814   1.505368   0.000000
    11  C    3.703001   3.690222   3.067570   2.643040   1.385075
    12  N    5.532279   5.448974   3.875261   2.559667   1.404525
    13  C    4.917406   4.591838   4.780853   3.699860   2.262478
    14  N    3.714143   3.336084   4.444216   3.770278   2.285588
    15  H    4.486097   4.569232   7.847135   8.732803   8.146339
    16  H    5.431542   5.657533   9.289343  10.199796   9.609492
    17  H    4.230521   4.793834   7.775959   8.733326   8.246496
    18  H    4.371758   4.119809   9.192036   9.754578   8.836413
    19  H    4.085187   4.338129   9.112248   9.732805   8.903841
    20  H    3.237430   2.184525   7.868213   8.050593   6.880609
    21  H    2.118281   3.189466   6.566048   7.213677   6.557539
    22  H    1.078499   2.170414   4.999871   5.194826   4.296928
    23  H    4.941044   5.625461   1.097115   2.196791   2.830636
    24  H    5.511952   5.844297   1.097016   2.197251   2.832142
    25  H    6.618335   7.166774   1.094376   2.173433   3.478747
    26  H    6.795530   6.960735   2.171687   1.099678   2.136752
    27  H    6.349117   6.782184   2.172129   1.099606   2.136350
    28  H    3.174603   3.287235   2.939567   3.072646   2.218174
    29  H    6.492960   6.437219   4.332274   2.843961   2.154412
    30  H    5.550783   5.093246   5.833310   4.673253   3.296453
    31  O    4.207650   3.360538   7.636662   7.017909   5.535675
    32  H    5.043170   4.061997   8.431551   7.763814   6.263082
    33  H    4.301962   3.705152   7.906462   7.277034   5.839042
    34  C    7.387812   6.367850   9.107928   9.350504   8.498798
    35  H    7.315790   6.409875   8.383903   8.694365   7.977404
    36  H    6.927743   5.966619   9.167155   9.521877   8.660673
    37  H    8.460997   7.430492  10.096094  10.338556   9.515375
    38  C    7.055016   5.875699   8.988785   8.986433   7.959592
    39  H    7.413970   6.170582   9.881215   9.842925   8.731399
    40  H    7.793080   6.615061   9.174965   9.061013   8.070789
    41  C    5.624349   4.433212   7.734013   7.681904   6.572423
    42  H    5.500977   4.455720   6.829424   6.814015   5.816950
    43  H    4.920621   3.750589   7.698905   7.790472   6.684075
    44  C    5.606945   4.318562   7.916377   7.589226   6.301916
    45  O    4.674697   3.407830   7.290289   6.879427   5.491574
    46  N    6.857631   5.551858   8.993773   8.529820   7.229877
    47  H    7.150093   5.859105   9.318988   8.707728   7.346171
    48  H    7.648930   6.343318   9.620418   9.214969   7.985677
    49  Zn   3.039947   2.030979   6.043291   5.664137   4.241108
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207814   0.000000
    13  C    2.213602   1.363341   0.000000
    14  N    1.411358   2.214424   1.348807   0.000000
    15  H    6.905044   9.090741   8.610057   7.263683   0.000000
    16  H    8.364732  10.519656   9.988610   8.651888   1.772993
    17  H    7.087808   9.231678   8.838738   7.534929   1.777559
    18  H    7.477122   9.467004   8.665629   7.367611   2.547876
    19  H    7.620144   9.575565   8.864234   7.606445   3.099492
    20  H    5.502316   7.248801   6.271013   5.047881   3.973520
    21  H    5.448178   7.361024   6.923541   5.740274   3.695152
    22  H    3.248064   4.907013   4.456665   3.402771   5.343047
    23  H    3.060527   4.156442   4.899113   4.412022   7.318605
    24  H    3.020595   4.192918   4.922710   4.401153   7.225541
    25  H    4.147613   4.709484   5.740624   5.506678   8.586196
    26  H    3.310514   2.874293   4.082868   4.313707   9.393048
    27  H    3.348151   2.822895   4.056291   4.326327   9.465182
    28  H    1.077304   3.263740   3.237588   2.185362   5.930407
    29  H    3.190251   1.014947   2.118239   3.188466  10.090096
    30  H    3.263639   2.162137   1.078333   2.169077   9.330710
    31  O    4.621856   5.053541   3.735304   3.331247   7.802897
    32  H    5.377477   5.685079   4.328187   4.035390   8.315687
    33  H    5.007286   5.327423   4.086765   3.790162   8.170749
    34  C    7.440539   8.942371   8.268717   7.292655   6.081982
    35  H    7.007977   8.523659   8.001439   7.040669   6.034597
    36  H    7.501701   9.182761   8.475566   7.384683   5.179745
    37  H    8.494424   9.931226   9.261632   8.331973   6.894628
    38  C    6.914849   8.178682   7.361716   6.504871   6.675797
    39  H    7.633792   8.865374   7.931702   7.084029   6.986579
    40  H    7.166034   8.197256   7.439414   6.741480   7.650937
    41  C    5.462713   6.794250   5.935978   5.007181   5.979117
    42  H    4.792328   6.154629   5.472049   4.552482   5.964410
    43  H    5.444668   7.022834   6.142924   5.051661   4.992779
    44  C    5.258000   6.219671   5.170541   4.441979   6.926528
    45  O    4.410415   5.332521   4.171267   3.415116   6.797092
    46  N    6.319573   6.955072   5.877695   5.390796   8.156235
    47  H    6.521047   6.882925   5.734222   5.435140   8.884359
    48  H    7.095590   7.766576   6.760396   6.266212   8.488494
    49  Zn   3.052497   4.204439   3.064191   2.027705   6.301698
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765864   0.000000
    18  H    2.496759   3.103899   0.000000
    19  H    2.504219   2.550530   1.756588   0.000000
    20  H    4.917512   4.772073   2.805430   3.822942   0.000000
    21  H    4.103395   2.669655   3.863971   2.889493   4.220406
    22  H    6.284579   4.909376   5.413489   4.964838   4.250031
    23  H    8.638237   7.041632   8.605753   8.354346   7.477065
    24  H    8.767278   7.364944   8.695365   8.791563   7.380209
    25  H    9.995347   8.452559  10.089201   9.958504   8.897220
    26  H   10.939609   9.539021  10.479937  10.587679   8.669907
    27  H   10.839157   9.296254  10.408232  10.233896   8.753063
    28  H    7.418858   6.122756   6.727544   6.872984   5.018364
    29  H   11.517287  10.201208  10.474651  10.555114   8.235494
    30  H   10.657139   9.590819   9.140927   9.376785   6.617593
    31  O    8.772986   8.072218   6.764914   7.043923   4.280101
    32  H    9.269992   8.717073   7.121367   7.555714   4.563153
    33  H    9.009042   8.241762   7.040401   7.094850   4.794151
    34  C    7.472836   7.752977   6.406241   7.984557   5.114078
    35  H    7.564230   7.666196   6.755665   8.220931   5.473320
    36  H    6.471394   6.888205   5.446646   7.067516   4.508757
    37  H    8.186596   8.616035   7.184920   8.825998   6.063744
    38  C    8.064336   8.206683   6.585063   8.104332   4.712086
    39  H    8.203991   8.513041   6.521869   8.107622   4.723931
    40  H    9.098906   9.164720   7.657434   9.140824   5.663148
    41  C    7.443051   7.315211   5.868620   7.194686   3.616474
    42  H    7.571156   7.248021   6.268590   7.470404   4.093627
    43  H    6.391431   6.325132   4.770450   6.121205   2.636411
    44  C    8.294935   8.051778   6.437116   7.602602   3.799425
    45  O    8.113427   7.668866   6.206372   7.117920   3.416304
    46  N    9.470921   9.329616   7.516198   8.743315   4.923146
    47  H   10.148169   9.946175   8.090076   9.211000   5.413857
    48  H    9.807085   9.794607   7.921070   9.275575   5.500899
    49  Zn   7.550026   6.744520   5.846976   6.290640   3.274952
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557146   0.000000
    23  H    5.688593   4.236753   0.000000
    24  H    6.456060   5.073579   1.784589   0.000000
    25  H    7.372890   5.962876   1.768232   1.767024   0.000000
    26  H    8.166858   6.164485   3.093267   2.534934   2.489413
    27  H    7.584332   5.507338   2.535610   3.093809   2.489878
    28  H    4.707374   2.865344   2.770126   2.666120   4.021271
    29  H    8.287927   5.812352   4.710946   4.768279   4.998965
    30  H    7.609665   5.148720   5.951487   5.986329   6.765959
    31  O    6.147873   4.348650   7.369654   7.588233   8.711189
    32  H    6.942444   5.275408   8.230738   8.326509   9.507722
    33  H    6.113203   4.318893   7.542580   7.974856   8.957943
    34  C    8.355479   8.164296   9.281904   8.165577   9.929360
    35  H    8.277344   8.002827   8.632102   7.393206   9.140460
    36  H    7.682704   7.788653   9.216775   8.246840  10.005463
    37  H    9.370962   9.252589  10.308605   9.127932  10.882968
    38  C    8.340122   7.784621   9.175331   8.145526   9.892935
    39  H    8.655590   8.211866  10.001354   9.079239  10.820891
    40  H    9.201421   8.431380   9.481391   8.326594  10.041772
    41  C    7.080631   6.300187   7.850729   6.976961   8.699035
    42  H    6.983844   6.054131   7.037496   6.022683   7.754380
    43  H    6.198210   5.719069   7.669398   6.964284   8.682062
    44  C    7.342417   6.175144   8.022353   7.319502   8.937272
    45  O    6.568196   5.146858   7.295027   6.839735   8.354049
    46  N    8.621847   7.393100   9.174831   8.411729   9.994753
    47  H    9.010061   7.605560   9.492522   8.834701  10.331614
    48  H    9.318955   8.231966   9.854473   8.960394  10.586364
    49  Zn   5.114013   3.296263   5.841322   5.807644   7.137105
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760839   0.000000
    28  H    3.780103   3.854717   0.000000
    29  H    2.934158   2.842234   4.221442   0.000000
    30  H    4.969012   4.928964   4.250066   2.556579   0.000000
    31  O    7.598740   7.385111   5.022402   5.770537   3.437449
    32  H    8.259884   8.166293   5.793011   6.344225   3.867827
    33  H    7.940539   7.513899   5.424849   5.984902   3.759757
    34  C    9.412773  10.384846   6.970724   9.787669   8.653918
    35  H    8.695309   9.758126   6.503055   9.347094   8.486996
    36  H    9.700595  10.528203   6.924449  10.085641   8.901107
    37  H   10.343007  11.386355   8.040474  10.746992   9.605574
    38  C    9.047202   9.973924   6.640907   8.989060   7.592691
    39  H    9.955221  10.793427   7.384005   9.679927   8.058574
    40  H    8.993914  10.060194   7.006840   8.923962   7.614533
    41  C    7.848152   8.625673   5.217831   7.652911   6.219263
    42  H    6.915284   7.805117   4.524482   7.001855   5.894471
    43  H    8.094108   8.701847   5.046885   7.949837   6.493925
    44  C    7.772632   8.430849   5.286967   7.017649   5.221928
    45  O    7.191428   7.621750   4.545659   6.162010   4.202403
    46  N    8.609281   9.348221   6.474632   7.639088   5.722887
    47  H    8.791062   9.444921   6.817909   7.490045   5.397099
    48  H    9.222292  10.083530   7.188448   8.431917   6.636349
    49  Zn   6.226877   6.259593   3.217869   5.129575   3.344022
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976963   0.000000
    33  H    0.976503   1.615128   0.000000
    34  C    7.763058   7.703155   8.651861   0.000000
    35  H    7.986442   8.026120   8.871811   1.097476   0.000000
    36  H    7.688818   7.685064   8.516848   1.097632   1.778716
    37  H    8.708194   8.576044   9.608480   1.094971   1.769334
    38  C    6.646170   6.465637   7.576623   1.543644   2.196479
    39  H    6.706889   6.406334   7.613343   2.166560   3.089780
    40  H    7.060482   6.824752   8.022952   2.162185   2.525919
    41  C    5.276524   5.230492   6.196264   2.553853   2.818646
    42  H    5.526442   5.619930   6.431514   2.806386   2.624523
    43  H    5.127054   5.179789   5.968694   2.753554   3.094657
    44  C    4.154333   3.947607   5.117916   3.952604   4.271252
    45  O    2.915680   2.857676   3.876707   4.998531   5.217728
    46  N    4.755891   4.296396   5.713118   4.424981   4.865571
    47  H    4.434595   3.832056   5.352578   5.438865   5.870104
    48  H    5.758010   5.280421   6.711821   4.021584   4.542033
    49  Zn   2.068104   2.688667   2.779659   6.292948   6.325155
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769302   0.000000
    38  C    2.195382   2.182835   0.000000
    39  H    2.523185   2.500269   1.099786   0.000000
    40  H    3.085919   2.488656   1.100434   1.777472   0.000000
    41  C    2.825457   3.505799   1.546676   2.181769   2.184936
    42  H    3.191333   3.802413   2.179588   3.088470   2.512309
    43  H    2.576661   3.768794   2.180143   2.557663   3.089530
    44  C    4.242935   4.780410   2.613878   2.853712   2.908066
    45  O    5.128735   5.916545   3.806406   4.037348   4.163905
    46  N    4.890189   5.018034   2.896992   2.869283   2.834612
    47  H    5.881111   6.010119   3.907711   3.797439   3.787649
    48  H    4.621370   4.424547   2.494800   2.368346   2.211074
    49  Zn   6.223734   7.325186   5.401272   5.739199   5.864856
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101095   0.000000
    43  H    1.098780   1.756046   0.000000
    44  C    1.518874   2.118925   2.118352   0.000000
    45  O    2.453634   2.777789   2.650111   1.293699   0.000000
    46  N    2.471041   3.109409   3.226864   1.340481   2.273093
    47  H    3.407076   3.975055   4.077322   2.053325   2.504252
    48  H    2.653195   3.323375   3.506159   2.058094   3.197986
    49  Zn   3.878670   3.854768   3.687084   3.188134   1.978848
                   46         47         48         49
    46  N    0.000000
    47  H    1.015252   0.000000
    48  H    1.013817   1.739728   0.000000
    49  Zn   4.243168   4.339415   5.168541   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.296060   -4.439633    1.168167
      2          6           0        3.303491   -3.801175   -0.246926
      3          6           0        2.078572   -2.975897   -0.523598
      4          6           0        1.896974   -1.618266   -0.730707
      5          7           0        0.786009   -3.519911   -0.578027
      6          6           0       -0.119110   -2.526390   -0.803425
      7          7           0        0.525036   -1.343663   -0.899544
      8          6           0       -4.277071   -1.589104    2.877266
      9          6           0       -4.898937   -0.486207    1.994415
     10          6           0       -3.951252    0.036885    0.948280
     11          6           0       -2.619392   -0.233421    0.680858
     12          7           0       -4.322612    0.984027   -0.020071
     13          6           0       -3.256436    1.260120   -0.823651
     14          7           0       -2.193305    0.531422   -0.426118
     15          1           0        3.230870   -3.674647    1.950519
     16          1           0        4.220306   -5.005642    1.323645
     17          1           0        2.459582   -5.138243    1.300352
     18          1           0        4.183496   -3.158172   -0.355435
     19          1           0        3.400781   -4.589915   -1.005875
     20          1           0        2.649360   -0.848287   -0.781219
     21          1           0        0.563079   -4.503589   -0.468136
     22          1           0       -1.182211   -2.683802   -0.893965
     23          1           0       -3.978720   -2.460296    2.280883
     24          1           0       -3.402452   -1.219289    3.426559
     25          1           0       -5.009455   -1.929268    3.615888
     26          1           0       -5.230557    0.346531    2.631493
     27          1           0       -5.800625   -0.878119    1.501975
     28          1           0       -1.957094   -0.898808    1.209258
     29          1           0       -5.245381    1.397413   -0.107980
     30          1           0       -3.281495    1.956935   -1.646221
     31          8           0       -0.403227    0.913801   -3.209392
     32          1           0        0.070595    1.693876   -3.557863
     33          1           0       -0.758426    0.358609   -3.929914
     34          6           0        3.975999    2.259089    3.057797
     35          1           0        3.210430    2.063238    3.819374
     36          1           0        4.422139    1.300136    2.764260
     37          1           0        4.762328    2.860625    3.525559
     38          6           0        3.382899    2.998495    1.839457
     39          1           0        4.187028    3.195642    1.115551
     40          1           0        2.988953    3.969123    2.176566
     41          6           0        2.260452    2.173058    1.167913
     42          1           0        1.438917    2.013816    1.883548
     43          1           0        2.635547    1.172501    0.911969
     44          6           0        1.640742    2.749630   -0.093239
     45          8           0        0.839575    2.048878   -0.828586
     46          7           0        1.924885    4.010013   -0.450430
     47          1           0        1.506746    4.420088   -1.279729
     48          1           0        2.559570    4.581503    0.095828
     49         30           0       -0.315071    0.482676   -1.188646
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978860      0.1572981      0.1207138
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.6661924662 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47299.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000039   -0.000236    0.000041 Ang=   0.03 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09219391     A.U. after    8 cycles
            NFock=  8  Conv=0.93D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47299.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000005012   -0.000009179   -0.000005388
      3        6           0.000012800    0.000023855    0.000000512
      4        6           0.000010930   -0.000004261    0.000008375
      5        7          -0.000005281    0.000002774    0.000023551
      6        6          -0.000019065   -0.000013328    0.000015994
      7        7          -0.000001757    0.000032773   -0.000066141
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000006201    0.000002617   -0.000003919
     10        6          -0.000020316   -0.000018485    0.000029620
     11        6           0.000039895    0.000023203   -0.000021162
     12        7          -0.000002136    0.000002110   -0.000004446
     13        6          -0.000002800    0.000029027   -0.000037816
     14        7           0.000003527   -0.000044646    0.000068982
     15        1          -0.000002404    0.000000527   -0.000003087
     16        1           0.000001651    0.000001429    0.000002322
     17        1          -0.000000862   -0.000001451   -0.000002428
     18        1          -0.000002181    0.000006975    0.000000818
     19        1          -0.000002405   -0.000002334    0.000004685
     20        1           0.000000760    0.000001362    0.000000702
     21        1          -0.000004729   -0.000002970   -0.000001739
     22        1          -0.000004525    0.000001334   -0.000005298
     23        1          -0.000000424    0.000001371    0.000002175
     24        1          -0.000002470   -0.000000457   -0.000002102
     25        1          -0.000002393    0.000002148   -0.000003721
     26        1           0.000002333    0.000003220   -0.000008988
     27        1          -0.000002675    0.000007144   -0.000002113
     28        1           0.000002141   -0.000008283    0.000004059
     29        1          -0.000002936   -0.000001733    0.000002404
     30        1          -0.000000476   -0.000012661    0.000005545
     31        8          -0.000004799   -0.000060570   -0.000029906
     32        1           0.000019574    0.000002335   -0.000010846
     33        1          -0.000020823    0.000023670    0.000020690
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000000563   -0.000000720    0.000004924
     36        1          -0.000001545    0.000015032   -0.000006946
     37        1           0.000013911   -0.000003642   -0.000004853
     38        6          -0.000024759   -0.000036253   -0.000004456
     39        1          -0.000011735    0.000002025    0.000002349
     40        1           0.000003094   -0.000013698    0.000013484
     41        6           0.000019763    0.000008243   -0.000024524
     42        1           0.000004160    0.000014787   -0.000014964
     43        1          -0.000004340    0.000030865   -0.000005061
     44        6           0.000053694    0.000012732    0.000005182
     45        8          -0.000031894   -0.000028749    0.000022005
     46        7          -0.000021116   -0.000009395   -0.000008245
     47        1          -0.000008356    0.000000300   -0.000000612
     48        1           0.000007708   -0.000003105    0.000005109
     49       30           0.000019324    0.000035936    0.000027205
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000068982 RMS     0.000017019

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000051734 RMS     0.000010093
 Search for a local minimum.
 Step number 109 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105  106  107  108
                                                    109
 DE= -1.42D-06 DEPred=-3.81D-07 R= 3.72D+00
 TightC=F SS=  1.41D+00  RLast= 2.33D-02 DXNew= 1.0607D+00 6.9938D-02
 Trust test= 3.72D+00 RLast= 2.33D-02 DXMaxT set to 6.31D-01
 ITU=  1  1  1  1  1  1  1  1  1  1  1 -1  1  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00049   0.00074   0.00127   0.00176   0.00214
     Eigenvalues ---    0.00239   0.00252   0.00264   0.00411   0.00493
     Eigenvalues ---    0.00594   0.00788   0.00950   0.01161   0.01451
     Eigenvalues ---    0.01599   0.01905   0.01933   0.02033   0.02074
     Eigenvalues ---    0.02231   0.02272   0.02306   0.02453   0.02904
     Eigenvalues ---    0.03139   0.03464   0.03737   0.03794   0.03947
     Eigenvalues ---    0.04091   0.04135   0.04200   0.04385   0.04528
     Eigenvalues ---    0.04839   0.04891   0.05296   0.05324   0.05373
     Eigenvalues ---    0.05388   0.05473   0.05502   0.05549   0.05590
     Eigenvalues ---    0.05876   0.06414   0.08606   0.09451   0.09531
     Eigenvalues ---    0.09568   0.10770   0.11092   0.11703   0.12715
     Eigenvalues ---    0.12786   0.12987   0.13110   0.13305   0.14115
     Eigenvalues ---    0.15301   0.15556   0.15792   0.15838   0.15907
     Eigenvalues ---    0.15951   0.15992   0.15996   0.16014   0.16016
     Eigenvalues ---    0.16031   0.16051   0.16075   0.16080   0.16123
     Eigenvalues ---    0.16196   0.16234   0.16367   0.16477   0.16671
     Eigenvalues ---    0.20174   0.21156   0.21883   0.22178   0.22907
     Eigenvalues ---    0.23269   0.23643   0.24036   0.24876   0.25072
     Eigenvalues ---    0.25752   0.26332   0.27092   0.27604   0.28066
     Eigenvalues ---    0.29972   0.31362   0.32143   0.32475   0.32620
     Eigenvalues ---    0.32982   0.33663   0.33852   0.33925   0.33946
     Eigenvalues ---    0.33986   0.34035   0.34095   0.34144   0.34166
     Eigenvalues ---    0.34191   0.34212   0.34447   0.34541   0.35214
     Eigenvalues ---    0.36228   0.36319   0.36441   0.36731   0.39004
     Eigenvalues ---    0.39519   0.40296   0.42705   0.43200   0.44911
     Eigenvalues ---    0.45145   0.45158   0.45326   0.45601   0.46967
     Eigenvalues ---    0.50732   0.50985   0.51547   0.51923   0.53410
     Eigenvalues ---    0.53877   0.56782   0.710451000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   109  108  107  106  105
 RFO step:  Lambda=-8.95753121D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.63177   -0.44476   -0.49282    0.38282   -0.07701
 Iteration  1 RMS(Cart)=  0.00503182 RMS(Int)=  0.00000712
 Iteration  2 RMS(Cart)=  0.00001220 RMS(Int)=  0.00000040
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000040
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624   0.00000   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00000   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363  -0.00001   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00000   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00001   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353   0.00000   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842   0.00000   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208   0.00001   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93375   0.00000   0.00008  -0.00003   0.00005   2.93380
    R2        2.07141   0.00000   0.00000  -0.00002  -0.00002   2.07139
    R3        2.06903   0.00000  -0.00001   0.00000  -0.00001   2.06902
    R4        2.07459   0.00000  -0.00001  -0.00001  -0.00001   2.07458
    R5        2.83966   0.00001  -0.00003   0.00003   0.00000   2.83966
    R6        2.06978   0.00000  -0.00001  -0.00001  -0.00002   2.06976
    R7        2.07662   0.00000  -0.00001  -0.00001  -0.00002   2.07660
    R8        2.61782   0.00002   0.00000   0.00001   0.00001   2.61783
    R9        2.65211  -0.00002   0.00004  -0.00003   0.00001   2.65212
   R10        2.66319   0.00000   0.00001   0.00000   0.00001   2.66320
   R11        2.03662   0.00000   0.00000  -0.00001  -0.00001   2.03661
   R12        2.57525   0.00001  -0.00003   0.00001  -0.00002   2.57524
   R13        1.91730   0.00000   0.00000  -0.00001  -0.00001   1.91729
   R14        2.55149   0.00000   0.00002  -0.00001   0.00001   2.55150
   R15        2.03807   0.00000   0.00001  -0.00001   0.00000   2.03807
   R16        3.83799   0.00003   0.00012   0.00002   0.00014   3.83814
   R17        2.91687   0.00000  -0.00003   0.00000  -0.00003   2.91684
   R18        2.07325   0.00000   0.00002  -0.00003  -0.00001   2.07324
   R19        2.07306   0.00000  -0.00001  -0.00003  -0.00004   2.07302
   R20        2.06807   0.00000   0.00000  -0.00001  -0.00001   2.06807
   R21        2.84473  -0.00001  -0.00003   0.00000  -0.00003   2.84470
   R22        2.07809   0.00000   0.00000  -0.00003  -0.00003   2.07806
   R23        2.07795   0.00000   0.00002  -0.00002  -0.00001   2.07795
   R24        2.61741  -0.00003  -0.00004  -0.00001  -0.00006   2.61736
   R25        2.65417   0.00001   0.00005  -0.00002   0.00003   2.65419
   R26        2.66708  -0.00001  -0.00001  -0.00001  -0.00003   2.66705
   R27        2.03581   0.00000   0.00001  -0.00002  -0.00001   2.03580
   R28        2.57634   0.00000  -0.00001   0.00000   0.00000   2.57634
   R29        1.91797   0.00000   0.00000  -0.00001  -0.00001   1.91796
   R30        2.54888   0.00000   0.00002  -0.00003  -0.00001   2.54886
   R31        2.03775   0.00000   0.00001  -0.00001  -0.00001   2.03775
   R32        3.83181   0.00001   0.00014   0.00000   0.00015   3.83195
   R33        1.84619   0.00000  -0.00001  -0.00002  -0.00002   1.84617
   R34        1.84532   0.00000   0.00002  -0.00001   0.00002   1.84534
   R35        3.90815   0.00002   0.00002   0.00007   0.00010   3.90824
   R36        2.07393   0.00000  -0.00007   0.00003  -0.00003   2.07390
   R37        2.07422   0.00001  -0.00004   0.00007   0.00003   2.07425
   R38        2.06919  -0.00001   0.00005  -0.00002   0.00003   2.06922
   R39        2.91707  -0.00001  -0.00008  -0.00003  -0.00011   2.91695
   R40        2.07829   0.00001  -0.00003   0.00000  -0.00003   2.07827
   R41        2.07952   0.00001   0.00001   0.00006   0.00007   2.07959
   R42        2.92279   0.00005   0.00006   0.00009   0.00015   2.92295
   R43        2.08077   0.00000  -0.00003   0.00005   0.00002   2.08079
   R44        2.07639   0.00003   0.00008   0.00003   0.00010   2.07650
   R45        2.87026  -0.00003  -0.00013  -0.00002  -0.00015   2.87010
   R46        2.44474  -0.00003   0.00004  -0.00004   0.00000   2.44473
   R47        2.53314   0.00001  -0.00003   0.00003  -0.00001   2.53314
   R48        3.73948   0.00002  -0.00012   0.00000  -0.00012   3.73936
   R49        1.91855   0.00000   0.00000  -0.00001  -0.00001   1.91854
   R50        1.91584   0.00000   0.00002  -0.00001   0.00001   1.91584
    A1        1.94319   0.00000  -0.00001   0.00000  -0.00001   1.94319
    A2        1.91558   0.00001  -0.00003   0.00001  -0.00002   1.91556
    A3        1.95530   0.00000  -0.00005   0.00000  -0.00006   1.95524
    A4        1.88560   0.00000   0.00003   0.00000   0.00002   1.88562
    A5        1.88899   0.00000   0.00006   0.00001   0.00007   1.88907
    A6        1.87248   0.00000   0.00001  -0.00001  -0.00001   1.87247
    A7        1.97119   0.00000  -0.00010   0.00006  -0.00004   1.97115
    A8        1.91302   0.00000   0.00002  -0.00001   0.00001   1.91303
    A9        1.91216   0.00000  -0.00010  -0.00002  -0.00011   1.91205
   A10        1.89049   0.00000   0.00002   0.00000   0.00001   1.89051
   A11        1.91686   0.00000   0.00010   0.00000   0.00009   1.91696
   A12        1.85648   0.00000   0.00008  -0.00004   0.00005   1.85653
   A13        2.30854   0.00000   0.00000  -0.00001  -0.00001   2.30854
   A14        2.14720   0.00000   0.00001   0.00001   0.00001   2.14721
   A15        1.82695   0.00000  -0.00002   0.00000  -0.00001   1.82693
   A16        1.91398   0.00001   0.00002   0.00001   0.00003   1.91401
   A17        2.23403   0.00000  -0.00008   0.00001  -0.00007   2.23397
   A18        2.13505   0.00000   0.00005  -0.00002   0.00003   2.13508
   A19        1.91296  -0.00001   0.00000  -0.00001  -0.00001   1.91294
   A20        2.18216   0.00000   0.00003  -0.00001   0.00001   2.18217
   A21        2.18807   0.00001  -0.00003   0.00002   0.00000   2.18806
   A22        1.91085   0.00002   0.00002   0.00002   0.00004   1.91089
   A23        2.16781  -0.00001   0.00001   0.00000   0.00000   2.16781
   A24        2.20451  -0.00001  -0.00003  -0.00001  -0.00004   2.20447
   A25        1.86003  -0.00002  -0.00003  -0.00002  -0.00005   1.85999
   A26        2.20800   0.00001   0.00036  -0.00002   0.00034   2.20834
   A27        2.21492   0.00001  -0.00034   0.00003  -0.00031   2.21461
   A28        1.94554   0.00000   0.00002  -0.00001   0.00002   1.94555
   A29        1.94628   0.00000   0.00001  -0.00001  -0.00001   1.94628
   A30        1.91613   0.00000  -0.00001   0.00004   0.00003   1.91616
   A31        1.89976   0.00000  -0.00001  -0.00001  -0.00003   1.89973
   A32        1.87764   0.00000  -0.00004  -0.00001  -0.00005   1.87759
   A33        1.87590   0.00000   0.00003   0.00001   0.00004   1.87594
   A34        1.97375  -0.00001  -0.00003   0.00002  -0.00002   1.97373
   A35        1.90839   0.00001   0.00002   0.00001   0.00003   1.90842
   A36        1.90906   0.00000   0.00001  -0.00002  -0.00001   1.90905
   A37        1.90637   0.00000   0.00000   0.00001   0.00000   1.90637
   A38        1.90589   0.00000   0.00001  -0.00002  -0.00001   1.90588
   A39        1.85673   0.00000  -0.00001   0.00001   0.00000   1.85673
   A40        2.30731  -0.00001   0.00001   0.00002   0.00002   2.30733
   A41        2.14957   0.00001  -0.00003   0.00001  -0.00002   2.14955
   A42        1.82630   0.00000   0.00003  -0.00003   0.00000   1.82630
   A43        1.91344   0.00001   0.00000   0.00002   0.00002   1.91345
   A44        2.23571   0.00000   0.00002  -0.00002   0.00000   2.23571
   A45        2.13390   0.00000  -0.00001  -0.00001  -0.00002   2.13388
   A46        1.91364   0.00000  -0.00004   0.00002  -0.00001   1.91363
   A47        2.18312   0.00000  -0.00001  -0.00002  -0.00002   2.18310
   A48        2.18643   0.00000   0.00004  -0.00001   0.00003   2.18646
   A49        1.91057  -0.00001   0.00001  -0.00001   0.00000   1.91056
   A50        2.16797   0.00001  -0.00001   0.00002   0.00001   2.16798
   A51        2.20465   0.00000   0.00000   0.00000  -0.00001   2.20464
   A52        1.86083   0.00000   0.00000   0.00000   0.00000   1.86083
   A53        2.16708   0.00003   0.00014   0.00014   0.00028   2.16736
   A54        2.25525  -0.00003  -0.00015  -0.00014  -0.00028   2.25497
   A55        1.94679   0.00001  -0.00004   0.00001  -0.00003   1.94676
   A56        2.08782   0.00003   0.00090   0.00044   0.00134   2.08917
   A57        2.23692  -0.00004  -0.00100  -0.00052  -0.00152   2.23541
   A58        1.88936   0.00000   0.00004  -0.00001   0.00002   1.88938
   A59        1.87815   0.00000  -0.00001   0.00006   0.00005   1.87821
   A60        1.94460   0.00001  -0.00013   0.00002  -0.00011   1.94449
   A61        1.87791   0.00001  -0.00002   0.00001  -0.00001   1.87790
   A62        1.94290  -0.00001   0.00007  -0.00002   0.00005   1.94296
   A63        1.92830  -0.00001   0.00005  -0.00006  -0.00001   1.92829
   A64        1.90122   0.00000   0.00031  -0.00008   0.00023   1.90146
   A65        1.89469  -0.00001  -0.00002  -0.00005  -0.00006   1.89463
   A66        1.94538  -0.00001  -0.00016   0.00000  -0.00017   1.94521
   A67        1.88103   0.00000   0.00019  -0.00003   0.00016   1.88119
   A68        1.91824   0.00000  -0.00013   0.00006  -0.00008   1.91816
   A69        1.92191   0.00001  -0.00017   0.00010  -0.00007   1.92184
   A70        1.91394   0.00002   0.00008   0.00002   0.00010   1.91404
   A71        1.91705   0.00001  -0.00038   0.00015  -0.00023   1.91681
   A72        2.04207   0.00000  -0.00008   0.00000  -0.00007   2.04200
   A73        1.84876  -0.00001   0.00011  -0.00003   0.00009   1.84885
   A74        1.86516  -0.00001   0.00012  -0.00007   0.00005   1.86522
   A75        1.86664  -0.00001   0.00017  -0.00009   0.00009   1.86672
   A76        2.11649  -0.00004   0.00001  -0.00006  -0.00005   2.11644
   A77        2.08482   0.00000   0.00002  -0.00002   0.00000   2.08483
   A78        2.08186   0.00004  -0.00003   0.00008   0.00005   2.08191
   A79        2.10614   0.00000   0.00000  -0.00001  -0.00001   2.10613
   A80        2.11665   0.00000   0.00001   0.00000   0.00001   2.11665
   A81        2.06040   0.00000  -0.00001   0.00001   0.00000   2.06040
   A82        1.92969  -0.00001  -0.00032  -0.00011  -0.00044   1.92926
   A83        1.92216   0.00000  -0.00030  -0.00013  -0.00043   1.92173
   A84        2.03137   0.00001   0.00090   0.00031   0.00121   2.03258
   A85        1.89964   0.00001   0.00027  -0.00006   0.00021   1.89985
   A86        2.04096   0.00000  -0.00072  -0.00013  -0.00085   2.04011
   A87        1.60847  -0.00002   0.00026   0.00013   0.00040   1.60887
   A88        2.86498   0.00000   0.00195   0.00010   0.00205   2.86703
   A89        3.61528   0.00000   0.00053   0.00012   0.00065   3.61592
    D1       -1.02922   0.00000   0.00018   0.00004   0.00022  -1.02901
    D2        1.08032   0.00000   0.00014   0.00008   0.00022   1.08054
    D3        3.11122   0.00000   0.00019   0.00002   0.00021   3.11144
    D4       -3.11612   0.00000   0.00017   0.00004   0.00021  -3.11591
    D5       -1.00657   0.00000   0.00013   0.00007   0.00021  -1.00637
    D6        1.02433   0.00000   0.00019   0.00001   0.00020   1.02453
    D7        1.08889   0.00000   0.00021   0.00005   0.00027   1.08915
    D8       -3.08475   0.00000   0.00018   0.00008   0.00026  -3.08449
    D9       -1.05385   0.00000   0.00023   0.00002   0.00026  -1.05359
   D10        1.98861   0.00000   0.00012   0.00067   0.00079   1.98940
   D11       -1.11350   0.00000   0.00051   0.00052   0.00103  -1.11247
   D12       -0.13370   0.00000   0.00015   0.00064   0.00079  -0.13290
   D13        3.04738   0.00000   0.00055   0.00049   0.00104   3.04842
   D14       -2.15446   0.00000  -0.00001   0.00069   0.00068  -2.15378
   D15        1.02661   0.00000   0.00038   0.00054   0.00092   1.02754
   D16       -3.10185   0.00000   0.00030  -0.00015   0.00016  -3.10169
   D17        0.05644   0.00000   0.00066  -0.00026   0.00039   0.05683
   D18        0.00553   0.00000  -0.00003  -0.00002  -0.00005   0.00547
   D19       -3.11937   0.00000   0.00032  -0.00014   0.00018  -3.11919
   D20        3.10841   0.00000  -0.00019   0.00012  -0.00007   3.10834
   D21       -0.03552   0.00000  -0.00035   0.00010  -0.00025  -0.03577
   D22       -0.00299   0.00000   0.00011   0.00000   0.00012  -0.00287
   D23        3.13627   0.00000  -0.00005  -0.00001  -0.00006   3.13620
   D24       -0.00611   0.00000  -0.00005   0.00003  -0.00003  -0.00614
   D25        3.11371  -0.00001  -0.00057  -0.00046  -0.00104   3.11267
   D26        3.11991   0.00000  -0.00039   0.00014  -0.00025   3.11967
   D27       -0.04345  -0.00001  -0.00090  -0.00036  -0.00126  -0.04471
   D28       -0.00075   0.00000  -0.00015   0.00001  -0.00014  -0.00089
   D29        3.13468   0.00000   0.00024   0.00000   0.00025   3.13492
   D30       -3.14000   0.00000   0.00001   0.00003   0.00004  -3.13996
   D31       -0.00457   0.00000   0.00040   0.00002   0.00043  -0.00414
   D32        0.00414   0.00000   0.00013  -0.00003   0.00010   0.00423
   D33       -3.11558   0.00002   0.00064   0.00047   0.00111  -3.11447
   D34       -3.13113   0.00000  -0.00028  -0.00002  -0.00030  -3.13143
   D35        0.03234   0.00001   0.00023   0.00048   0.00071   0.03305
   D36       -2.61975   0.00001  -0.00097   0.00007  -0.00089  -2.62065
   D37        1.56338   0.00000  -0.00090   0.00031  -0.00059   1.56279
   D38       -0.23607   0.00002  -0.00148   0.00008  -0.00141  -0.23747
   D39        0.49574  -0.00001  -0.00158  -0.00052  -0.00210   0.49364
   D40       -1.60430  -0.00002  -0.00152  -0.00028  -0.00180  -1.60610
   D41        2.87943   0.00000  -0.00210  -0.00052  -0.00262   2.87682
   D42       -1.06260   0.00000   0.00027  -0.00012   0.00015  -1.06245
   D43        3.09233   0.00000   0.00028  -0.00015   0.00013   3.09246
   D44        1.06552   0.00000   0.00028  -0.00015   0.00012   1.06565
   D45        1.06467   0.00000   0.00027  -0.00015   0.00012   1.06479
   D46       -1.06358   0.00000   0.00029  -0.00018   0.00010  -1.06348
   D47       -3.09039   0.00000   0.00028  -0.00019   0.00009  -3.09029
   D48       -3.14141   0.00000   0.00031  -0.00013   0.00018  -3.14122
   D49        1.01353   0.00000   0.00032  -0.00016   0.00017   1.01369
   D50       -1.01328   0.00000   0.00032  -0.00016   0.00016  -1.01312
   D51       -0.06986   0.00001   0.00240   0.00040   0.00280  -0.06706
   D52        3.07171   0.00000   0.00232   0.00017   0.00249   3.07420
   D53        2.05952   0.00001   0.00240   0.00043   0.00283   2.06235
   D54       -1.08209   0.00000   0.00231   0.00021   0.00252  -1.07957
   D55       -2.19976   0.00001   0.00240   0.00043   0.00283  -2.19694
   D56        0.94181   0.00000   0.00231   0.00021   0.00252   0.94433
   D57        3.14020  -0.00001  -0.00006  -0.00015  -0.00021   3.13998
   D58       -0.01906  -0.00001   0.00015  -0.00028  -0.00013  -0.01918
   D59       -0.00138   0.00000   0.00002   0.00004   0.00005  -0.00133
   D60        3.12255   0.00000   0.00023  -0.00008   0.00014   3.12269
   D61       -3.14141   0.00001   0.00006   0.00015   0.00021  -3.14121
   D62       -0.00199   0.00001  -0.00008   0.00021   0.00014  -0.00185
   D63        0.00017   0.00000  -0.00001  -0.00002  -0.00003   0.00014
   D64        3.13959   0.00000  -0.00014   0.00005  -0.00010   3.13949
   D65        0.00211   0.00000  -0.00002  -0.00004  -0.00006   0.00205
   D66        3.13665   0.00001  -0.00013   0.00032   0.00019   3.13684
   D67       -3.12305   0.00000  -0.00022   0.00008  -0.00014  -3.12319
   D68        0.01149   0.00001  -0.00033   0.00044   0.00011   0.01160
   D69        0.00116   0.00000  -0.00001   0.00000  -0.00001   0.00116
   D70        3.14159   0.00000  -0.00001   0.00009   0.00009  -3.14151
   D71       -3.13825   0.00000   0.00013  -0.00007   0.00006  -3.13819
   D72        0.00217   0.00000   0.00013   0.00002   0.00015   0.00233
   D73       -0.00198   0.00000   0.00001   0.00002   0.00004  -0.00194
   D74       -3.13603  -0.00001   0.00013  -0.00037  -0.00023  -3.13627
   D75        3.14081   0.00000   0.00002  -0.00007  -0.00006   3.14076
   D76        0.00675  -0.00002   0.00014  -0.00046  -0.00032   0.00643
   D77        0.52253   0.00000   0.00274   0.00064   0.00338   0.52592
   D78        2.63600   0.00000   0.00234   0.00037   0.00271   2.63871
   D79       -1.85658  -0.00002   0.00249   0.00043   0.00292  -1.85366
   D80       -2.62779   0.00001   0.00260   0.00109   0.00369  -2.62409
   D81       -0.51432   0.00002   0.00220   0.00082   0.00302  -0.51130
   D82        1.27629   0.00000   0.00235   0.00088   0.00323   1.27952
   D83       -2.08024  -0.00001  -0.00319  -0.00213  -0.00532  -2.08556
   D84        2.08487  -0.00001  -0.00278  -0.00186  -0.00464   2.08023
   D85       -0.00018  -0.00001  -0.00217  -0.00176  -0.00393  -0.00411
   D86        0.88330  -0.00002  -0.00420  -0.00263  -0.00683   0.87647
   D87       -1.23477  -0.00001  -0.00378  -0.00237  -0.00616  -1.24093
   D88        2.96337  -0.00001  -0.00318  -0.00227  -0.00545   2.95792
   D89        3.11721   0.00000  -0.00057   0.00014  -0.00043   3.11678
   D90        1.07337   0.00000  -0.00096   0.00025  -0.00071   1.07266
   D91       -1.04641   0.00000  -0.00063   0.00016  -0.00048  -1.04689
   D92       -1.05507   0.00000  -0.00056   0.00013  -0.00043  -1.05550
   D93       -3.09890   0.00000  -0.00095   0.00024  -0.00072  -3.09962
   D94        1.06450   0.00000  -0.00063   0.00014  -0.00048   1.06402
   D95        1.03037   0.00000  -0.00051   0.00009  -0.00042   1.02995
   D96       -1.01347   0.00001  -0.00090   0.00020  -0.00071  -1.01417
   D97       -3.13325   0.00000  -0.00057   0.00010  -0.00047  -3.13372
   D98        1.07274   0.00000  -0.00163   0.00079  -0.00083   1.07191
   D99       -0.95218   0.00000  -0.00159   0.00073  -0.00086  -0.95304
   D100      -3.08358   0.00000  -0.00145   0.00072  -0.00073  -3.08431
   D101      -3.10080   0.00000  -0.00143   0.00073  -0.00070  -3.10150
   D102       1.15747  -0.00001  -0.00139   0.00067  -0.00073   1.15674
   D103      -0.97394  -0.00001  -0.00126   0.00066  -0.00060  -0.97454
   D104      -1.03115   0.00001  -0.00138   0.00079  -0.00059  -1.03174
   D105      -3.05606   0.00000  -0.00135   0.00073  -0.00062  -3.05669
   D106       1.09572   0.00000  -0.00121   0.00072  -0.00050   1.09522
   D107       2.96432  -0.00001  -0.00079  -0.00008  -0.00087   2.96345
   D108      -0.18106   0.00000  -0.00099  -0.00003  -0.00102  -0.18208
   D109      -1.16681   0.00000  -0.00064  -0.00011  -0.00075  -1.16756
   D110       1.97100   0.00001  -0.00084  -0.00006  -0.00090   1.97009
   D111       0.80696  -0.00001  -0.00037  -0.00021  -0.00058   0.80638
   D112      -2.33842   0.00000  -0.00058  -0.00016  -0.00074  -2.33915
   D113      -0.65882   0.00000   0.00286   0.00024   0.00310  -0.65571
   D114       1.52812   0.00001   0.00287   0.00024   0.00312   1.53124
   D115      -2.69904   0.00000   0.00309   0.00021   0.00330  -2.69574
   D116       2.56350  -0.00001   0.00250   0.00020   0.00270   2.56620
   D117      -1.53275   0.00000   0.00251   0.00020   0.00271  -1.53003
   D118       0.52327   0.00000   0.00274   0.00016   0.00290   0.52617
   D119      -3.12050  -0.00001   0.00034  -0.00006   0.00028  -3.12022
   D120       0.01998  -0.00001  -0.00018  -0.00003  -0.00021   0.01977
   D121       0.01738   0.00000   0.00015  -0.00001   0.00013   0.01751
   D122      -3.12533   0.00000  -0.00038   0.00002  -0.00036  -3.12568
         Item               Value     Threshold  Converged?
 Maximum Force            0.000052     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.023651     0.001800     NO 
 RMS     Displacement     0.005032     0.001200     NO 
 Predicted change in Energy=-3.716025D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.055286    2.926468    0.322641
      3          6           0       -2.699187    2.504882   -0.168596
      4          6           0       -2.210410    1.293587   -0.630016
      5          7           0       -1.592898    3.368052   -0.195204
      6          6           0       -0.498398    2.694695   -0.648816
      7          7           0       -0.837407    1.416826   -0.922951
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.894802    1.549032    1.456183
     10          6           0        4.004726    0.973604    0.387197
     11          6           0        2.627335    0.924549    0.250312
     12          7           0        4.498517    0.328935   -0.758796
     13          6           0        3.457807   -0.082210   -1.537627
     14          7           0        2.293496    0.266397   -0.952717
     15          1           0       -3.730947    2.470373    2.452636
     16          1           0       -5.076759    3.580263    2.135693
     17          1           0       -3.415072    4.169559    2.036920
     18          1           0       -4.755757    2.102570    0.149022
     19          1           0       -4.420660    3.774418   -0.273212
     20          1           0       -2.751009    0.373090   -0.778121
     21          1           0       -1.609382    4.344534    0.079741
     22          1           0        0.478406    3.135948   -0.768423
     23          1           0        3.544865    3.133911    2.157384
     24          1           0        3.419699    1.613536    3.083347
     25          1           0        4.808625    2.682408    3.308710
     26          1           0        5.488471    0.740591    1.907007
     27          1           0        5.613622    2.241192    0.994297
     28          1           0        1.878236    1.296951    0.929091
     29          1           0        5.481033    0.192695   -0.973747
     30          1           0        3.570748   -0.603724   -2.474676
     31          8           0        0.380291   -0.117544   -3.653047
     32          1           0        0.085447   -0.928507   -4.111128
     33          1           0        0.507174    0.621559   -4.278508
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.112959   -3.288750    3.239606
     36          1           0       -3.574046   -2.708036    2.407818
     37          1           0       -3.440841   -4.404903    2.890913
     38          6           0       -2.243970   -3.904545    1.135438
     39          1           0       -3.041723   -4.185519    0.432487
     40          1           0       -1.590362   -4.779703    1.269348
     41          6           0       -1.433125   -2.717494    0.564563
     42          1           0       -0.610382   -2.466106    1.251826
     43          1           0       -2.068280   -1.822237    0.514228
     44          6           0       -0.817256   -2.901565   -0.811503
     45          8           0       -0.292295   -1.906793   -1.450642
     46          7           0       -0.812662   -4.118229   -1.374164
     47          1           0       -0.389499   -4.265958   -2.285117
     48          1           0       -1.227789   -4.916076   -0.906252
     49         30           0        0.394237   -0.055855   -1.585860
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552500   0.000000
     3  C    2.546919   1.502682   0.000000
     4  C    3.677672   2.641481   1.385297   0.000000
     5  N    3.192524   2.554704   1.403440   2.207666   0.000000
     6  C    4.382722   3.694442   2.260556   2.212339   1.362756
     7  N    4.641069   3.766333   2.284544   1.409304   2.215325
     8  C    8.270360   8.493132   7.341794   7.152310   6.428293
     9  C    9.135472   9.126134   7.824463   7.409556   6.937303
    10  C    8.520349   8.293469   6.898997   6.305952   6.116042
    11  C    7.274319   6.976413   5.571783   4.931019   4.896893
    12  N    9.425844   9.004678   7.542547   6.779147   6.830754
    13  C    8.908711   8.304174   6.817320   5.902987   6.262270
    14  N    7.574511   7.000682   5.527436   4.630813   5.029727
    15  H    1.096132   2.202293   2.817193   3.633126   3.519678
    16  H    1.094880   2.181287   3.481242   4.592820   4.197070
    17  H    1.097819   2.212216   2.854460   4.103044   2.990837
    18  H    2.179713   1.095268   2.119485   2.782111   3.423976
    19  H    2.181677   1.098889   2.141526   3.341711   2.857876
    20  H    4.137719   3.071247   2.217824   1.077727   3.263558
    21  H    3.185231   2.837668   2.152595   3.189556   1.014585
    22  H    5.233054   4.667834   3.294713   3.262390   2.161656
    23  H    7.616083   7.821228   6.692835   6.654291   5.655625
    24  H    7.773312   8.075933   6.986443   6.752005   6.241262
    25  H    9.015228   9.356554   8.275894   8.167573   7.329872
    26  H    9.889879   9.918245   8.628939   8.124966   7.840194
    27  H    9.769915   9.716404   8.397895   8.046852   7.390444
    28  H    6.335453   6.183024   4.859713   4.375826   4.195506
    29  H   10.422190  10.004774   8.538762   7.777429   7.792914
    30  H    9.595263   8.856841   7.368413   6.358014   6.901756
    31  O    7.842483   6.689279   5.338699   4.223949   5.291459
    32  H    8.391426   7.187824   5.923335   4.725124   6.050762
    33  H    8.085668   6.877443   5.542475   4.598737   5.350412
    34  C    6.993275   6.934492   6.620175   5.805876   7.535893
    35  H    7.021853   7.135142   6.747272   5.998440   7.508755
    36  H    6.063354   6.027205   5.880289   5.205855   6.900690
    37  H    7.810331   7.792469   7.593140   6.810557   8.564919
    38  C    7.470039   7.113666   6.556560   5.489857   7.421938
    39  H    7.690004   7.184688   6.726075   5.642747   7.716833
    40  H    8.475116   8.145992   7.507487   6.393504   8.278335
    41  C    6.694023   6.228046   5.423434   4.256754   6.134871
    42  H    6.751512   6.466112   5.575968   4.498523   6.090700
    43  H    5.658331   5.151224   4.425862   3.322327   5.260074
    44  C    7.486589   6.762920   5.760612   4.424151   6.347404
    45  O    7.221449   6.376915   5.186487   3.820343   5.575992
    46  N    8.715204   7.938609   6.991278   5.638723   7.618603
    47  H    9.368187   8.483478   7.460469   6.079771   8.005874
    48  H    9.118007   8.426768   7.601300   6.292993   8.322600
    49  Zn   6.544014   5.686377   4.258554   3.085259   4.195923
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350195   0.000000
     8  C    5.633686   6.116059   0.000000
     9  C    5.901709   6.207735   1.543525   0.000000
    10  C    4.930882   5.035790   2.543772   1.505352   0.000000
    11  C    3.702979   3.690978   3.067442   2.643012   1.385045
    12  N    5.529744   5.448168   3.875301   2.559651   1.404538
    13  C    4.914544   4.590620   4.780852   3.699838   2.262478
    14  N    3.712635   3.335705   4.444134   3.770245   2.285568
    15  H    4.485387   4.569149   7.845877   8.731858   8.145366
    16  H    5.431308   5.657550   9.289178  10.199003   9.608604
    17  H    4.230294   4.794031   7.776768   8.732607   8.245551
    18  H    4.371757   4.119810   9.192328   9.754402   8.836138
    19  H    4.085465   4.338214   9.113926   9.732470   8.903248
    20  H    3.237410   2.184544   7.869393   8.051917   6.881753
    21  H    2.118266   3.189484   6.567730   7.212062   6.555601
    22  H    1.078498   2.170397   5.002285   5.193431   4.294894
    23  H    4.941218   5.625046   1.097110   2.196783   2.830541
    24  H    5.518100   5.849108   1.096995   2.197214   2.832136
    25  H    6.620171   7.168426   1.094373   2.173436   3.478722
    26  H    6.796569   6.962951   2.171683   1.099664   2.136731
    27  H    6.345256   6.780205   2.172104   1.099603   2.136328
    28  H    3.176769   3.289246   2.939335   3.072628   2.218144
    29  H    6.489928   6.436128   4.332339   2.843919   2.154407
    30  H    5.547187   5.091395   5.833333   4.673235   3.296455
    31  O    4.207873   3.360135   7.638547   7.018726   5.536307
    32  H    5.045401   4.064077   8.431917   7.762928   6.262085
    33  H    4.299272   3.701367   7.910475   7.279984   5.841713
    34  C    7.388082   6.368211   9.107928   9.355173   8.503271
    35  H    7.316300   6.410644   8.384265   8.700198   7.983105
    36  H    6.927635   5.966381   9.167826   9.526260   8.664593
    37  H    8.461202   7.430744  10.096206  10.343632   9.520157
    38  C    7.055533   5.876425   8.987255   8.989240   7.962562
    39  H    7.414517   6.171101   9.879659   9.844869   8.733329
    40  H    7.793482   6.615897   9.172122   9.063396   8.073645
    41  C    5.624748   4.433980   7.732183   7.683807   6.574640
    42  H    5.500804   4.456271   6.827264   6.816901   5.820516
    43  H    4.921369   3.751275   7.699277   7.793410   6.686872
    44  C    5.607696   4.319876   7.912380   7.588004   6.301216
    45  O    4.675371   3.409113   7.286634   6.877378   5.489875
    46  N    6.858631   5.553471   8.987776   8.526655   7.227474
    47  H    7.151226   5.860901   9.311752   8.702601   7.341899
    48  H    7.649975   6.344945   9.614195   9.212211   7.983768
    49  Zn   3.039799   2.031055   6.043518   5.664342   4.241270
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207799   0.000000
    13  C    2.213588   1.363339   0.000000
    14  N    1.411344   2.214414   1.348801   0.000000
    15  H    6.904169   9.089727   8.609068   7.262772   0.000000
    16  H    8.364242  10.518322   9.987282   8.651049   1.772997
    17  H    7.087506   9.229914   8.836933   7.533947   1.777591
    18  H    7.477168   9.466334   8.664910   7.367315   2.547970
    19  H    7.620372   9.573863   8.862424   7.605776   3.099432
    20  H    5.503486   7.249686   6.271646   5.048653   3.974502
    21  H    5.447491   7.357622   6.920140   5.738434   3.693799
    22  H    3.247461   4.903132   4.452532   3.400418   5.341991
    23  H    3.059422   4.157096   4.899399   4.411495   7.311970
    24  H    3.021362   4.192387   4.922438   4.401469   7.229364
    25  H    4.147517   4.709524   5.740627   5.506610   8.584994
    26  H    3.311280   2.873321   4.082413   4.314018   9.396145
    27  H    3.347383   2.823742   4.056645   4.325958   9.460457
    28  H    1.077299   3.263724   3.237565   2.185335   5.929675
    29  H    3.190223   1.014940   2.118248   3.188458  10.089028
    30  H    3.263618   2.162140   1.078329   2.169064   9.329696
    31  O    4.622919   5.053297   3.734616   3.331598   7.802497
    32  H    5.377469   5.682823   4.325730   4.034704   8.318668
    33  H    5.009701   5.329617   4.088270   3.791829   8.166277
    34  C    7.442965   8.948655   8.274387   7.295856   6.082538
    35  H    7.011288   8.531499   8.008576   7.044962   6.033631
    36  H    7.503841   9.187867   8.479885   7.387050   5.180979
    37  H    8.496975   9.937957   9.267631   8.335296   6.895337
    38  C    6.916155   8.183618   7.366531   6.507361   6.677251
    39  H    7.634409   8.868746   7.934884   7.085401   6.989773
    40  H    7.167000   8.202804   7.445103   6.744261   7.651528
    41  C    5.463567   6.798263   5.940130   5.009336   5.979863
    42  H    4.793994   6.160819   5.478518   4.556214   5.962272
    43  H    5.446401   7.026446   6.146173   5.053653   4.994836
    44  C    5.256596   6.220638   5.172251   4.442150   6.928341
    45  O    4.408399   5.331886   4.171323   3.414235   6.798492
    46  N    6.316811   6.954463   5.878186   5.389877   8.159072
    47  H    6.516982   6.880072   5.732736   5.432862   8.887617
    48  H    7.093132   7.766753   6.761635   6.265751   8.491617
    49  Zn   3.052777   4.204427   3.064063   2.027782   6.301462
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765850   0.000000
    18  H    2.496695   3.103875   0.000000
    19  H    2.504193   2.550304   1.756600   0.000000
    20  H    4.917864   4.772694   2.805300   3.822525   0.000000
    21  H    4.102896   2.668648   3.864049   2.890137   4.220380
    22  H    6.284200   4.908918   5.413505   4.965252   4.250012
    23  H    8.633197   7.037599   8.602180   8.352702   7.475115
    24  H    8.772449   7.371727   8.699856   8.798132   7.384258
    25  H    9.995145   8.453299  10.089462   9.960038   8.898495
    26  H   10.942583   9.541896  10.482829  10.590011   8.673753
    27  H   10.834212   9.291016  10.404697  10.229574   8.752046
    28  H    7.418986   6.123583   6.728104   6.874552   5.019761
    29  H   11.515693  10.199031  10.473781  10.552867   8.236341
    30  H   10.655544   9.588556   9.139939   9.374282   6.617936
    31  O    8.772838   8.072160   6.764882   7.044132   4.279131
    32  H    9.273627   8.720229   7.125556   7.559901   4.566024
    33  H    9.004233   8.237533   7.035258   7.089885   4.788549
    34  C    7.472195   7.753818   6.404421   7.983361   5.114106
    35  H    7.562147   7.666050   6.752956   8.219106   5.473419
    36  H    6.471082   6.889423   5.444312   7.065895   4.507875
    37  H    8.185931   8.616923   7.182909   8.824569   6.063571
    38  C    8.065206   8.208245   6.585402   8.104859   4.713487
    39  H    8.206683   8.515921   6.523674   8.109258   4.725569
    40  H    9.099151   9.165589   7.657711   9.141283   5.664849
    41  C    7.443538   7.316245   5.869034   7.195286   3.618193
    42  H    7.568905   7.246703   6.266826   7.469143   4.094387
    43  H    6.392739   6.327247   4.770746   6.121789   2.637375
    44  C    8.297194   8.053753   6.440168   7.605460   3.803141
    45  O    8.115459   7.670520   6.209380   7.120807   3.419857
    46  N    9.474619   9.332494   7.521065   8.747777   4.927920
    47  H   10.152692   9.949474   8.096134   9.216597   5.419275
    48  H    9.811003   9.797715   7.926005   9.280078   5.505624
    49  Zn   7.550041   6.744590   5.847311   6.291047   3.275516
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557132   0.000000
    23  H    5.687571   4.238339   0.000000
    24  H    6.463099   5.079869   1.784549   0.000000
    25  H    7.374261   5.964857   1.768191   1.767029   0.000000
    26  H    8.167425   6.164123   3.093263   2.534882   2.489501
    27  H    7.578407   5.502564   2.535641   3.093765   2.489820
    28  H    4.708782   2.867575   2.767811   2.667799   4.021102
    29  H    8.283814   5.807854   4.712057   4.767378   4.999024
    30  H    7.605527   5.143833   5.952021   5.985873   6.765985
    31  O    6.148386   4.349241   7.372082   7.590365   8.712975
    32  H    6.945559   5.277110   8.231953   8.327046   9.507951
    33  H    6.110212   4.317833   7.547197   7.978955   8.961890
    34  C    8.355246   8.164612   9.277258   8.166015   9.930063
    35  H    8.276797   8.003513   8.627442   7.393722   9.141544
    36  H    7.682356   7.788648   9.212490   8.248927  10.006881
    37  H    9.370677   9.252874  10.303974   9.128288  10.883851
    38  C    8.340533   7.784893   9.170324   8.143753   9.891924
    39  H    8.656664   8.212026   9.996623   9.077779  10.819845
    40  H    9.201480   8.431480   9.475466   8.322548  10.039380
    41  C    7.080844   6.300285   7.845789   6.975098   8.697628
    42  H    6.982592   6.053914   7.031806   6.019924   7.752651
    43  H    6.199067   5.719651   7.666209   6.965832   8.682902
    44  C    7.343550   6.175124   8.016817   7.314901   8.933501
    45  O    6.569314   5.146712   7.290428   6.835837   8.350544
    46  N    8.623628   7.393028   9.168064   8.404487   9.988836
    47  H    9.012283   7.605382   9.485415   8.826032  10.324301
    48  H    9.320767   8.231962   9.847151   8.952757  10.580225
    49  Zn   5.113917   3.295891   5.840628   5.808768   7.137348
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760825   0.000000
    28  H    3.781489   3.853434   0.000000
    29  H    2.932403   2.843785   4.221412   0.000000
    30  H    4.968298   4.929569   4.250034   2.556611   0.000000
    31  O    7.598953   7.385742   5.024005   5.769962   3.435686
    32  H    8.258118   8.165358   5.794011   6.341341   3.864037
    33  H    7.942801   7.516747   5.427251   5.987039   3.760401
    34  C    9.421808  10.388761   6.970880   9.795205   8.660455
    35  H    8.705927   9.763285   6.503597   9.356363   8.495111
    36  H    9.709432  10.531199   6.924878  10.091763   8.905895
    37  H   10.352623  11.390831   8.040676  10.755154   9.612538
    38  C    9.053356   9.976560   6.640084   8.995093   7.598637
    39  H    9.960170  10.795056   7.383095   9.684194   8.062607
    40  H    8.999452  10.063101   7.005189   8.930893   7.621914
    41  C    7.852961   8.627275   5.216681   7.657753   6.224447
    42  H    6.921573   7.807893   4.523049   7.009117   5.902298
    43  H    8.100149   8.703651   5.047418   7.954002   6.497458
    44  C    7.772888   8.430008   5.284210   7.019203   5.225016
    45  O    7.190251   7.619932   4.542941   6.161704   4.203539
    46  N    8.606886   9.346067   6.470710   7.639044   5.725134
    47  H    8.785782   9.441134   6.813202   7.487484   5.397356
    48  H    9.220653  10.081838   7.184537   8.432816   6.639449
    49  Zn   6.227814   6.259043   3.218279   5.129517   3.343707
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976950   0.000000
    33  H    0.976511   1.615108   0.000000
    34  C    7.761771   7.703459   8.648499   0.000000
    35  H    7.986333   8.027268   8.870043   1.097458   0.000000
    36  H    7.686450   7.684743   8.511728   1.097646   1.778729
    37  H    8.706659   8.576049   9.604829   1.094985   1.769365
    38  C    6.645127   6.466022   7.573983   1.543584   2.196335
    39  H    6.704490   6.405603   7.608952   2.166670   3.089776
    40  H    7.060395   6.825655   8.021970   2.162113   2.525464
    41  C    5.276026   5.231502   6.194301   2.553724   2.818575
    42  H    5.527654   5.622247   6.431734   2.805940   2.624072
    43  H    5.125199   5.179885   5.964514   2.753590   3.095213
    44  C    4.154427   3.949096   5.117289   3.952412   4.270860
    45  O    2.916226   2.859706   3.876666   4.998293   5.217571
    46  N    4.756251   4.297894   5.713385   4.424832   4.864739
    47  H    4.435442   3.833858   5.354013   5.438720   5.869226
    48  H    5.758187   5.281716   6.711752   4.021495   4.540909
    49  Zn   2.068154   2.689582   2.778848   6.293365   6.326355
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769317   0.000000
    38  C    2.195378   2.182785   0.000000
    39  H    2.523540   2.500257   1.099771   0.000000
    40  H    3.085923   2.488819   1.100471   1.777594   0.000000
    41  C    2.825106   3.505735   1.546757   2.181772   2.184984
    42  H    3.190322   3.802242   2.179740   3.088547   2.512649
    43  H    2.576365   3.768650   2.180086   2.557220   3.089533
    44  C    4.242802   4.780283   2.613821   2.853823   2.907754
    45  O    5.128313   5.916333   3.806292   4.037093   4.163764
    46  N    4.890529   5.018007   2.896965   2.870057   2.833817
    47  H    5.881505   6.010099   3.907670   3.798176   3.786849
    48  H    4.622058   4.424631   2.494858   2.369872   2.209817
    49  Zn   6.223407   7.325540   5.401667   5.738786   5.865628
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101106   0.000000
    43  H    1.098835   1.756156   0.000000
    44  C    1.518793   2.118902   2.118389   0.000000
    45  O    2.453524   2.778011   2.649903   1.293697   0.000000
    46  N    2.470970   3.109060   3.227100   1.340478   2.273121
    47  H    3.406989   3.974698   4.077550   2.053311   2.504288
    48  H    2.653153   3.322777   3.506569   2.058099   3.198014
    49  Zn   3.879161   3.856297   3.687067   3.188323   1.978783
                   46         47         48         49
    46  N    0.000000
    47  H    1.015247   0.000000
    48  H    1.013821   1.739728   0.000000
    49  Zn   4.243147   4.339144   5.168615   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.293938   -4.441327    1.167915
      2          6           0        3.301858   -3.802900   -0.247219
      3          6           0        2.077395   -2.976977   -0.523976
      4          6           0        1.896644   -1.619352   -0.731900
      5          7           0        0.784403   -3.520092   -0.577299
      6          6           0       -0.120093   -2.526084   -0.802995
      7          7           0        0.524816   -1.343855   -0.900212
      8          6           0       -4.274748   -1.582650    2.883085
      9          6           0       -4.898962   -0.485404    1.994898
     10          6           0       -3.951415    0.036720    0.948177
     11          6           0       -2.619038   -0.232237    0.682129
     12          7           0       -4.323687    0.980915   -0.022719
     13          6           0       -3.257482    1.256638   -0.826384
     14          7           0       -2.193478    0.530541   -0.426456
     15          1           0        3.228863   -3.676298    1.950220
     16          1           0        4.217958   -5.007652    1.323560
     17          1           0        2.457208   -5.139664    1.299884
     18          1           0        4.182211   -3.160381   -0.355665
     19          1           0        3.398805   -4.591791   -1.006039
     20          1           0        2.649607   -0.850017   -0.783506
     21          1           0        0.560816   -4.503531   -0.466670
     22          1           0       -1.183380   -2.682747   -0.892637
     23          1           0       -3.972371   -2.455131    2.290637
     24          1           0       -3.402338   -1.207652    3.432336
     25          1           0       -5.007165   -1.922512    3.621809
     26          1           0       -5.234421    0.348727    2.628107
     27          1           0       -5.798525   -0.882348    1.502609
     28          1           0       -1.956054   -0.895405    1.212445
     29          1           0       -5.247050    1.392620   -0.112170
     30          1           0       -3.283101    1.951433   -1.650639
     31          8           0       -0.402255    0.914365   -3.209214
     32          1           0        0.067759    1.696634   -3.557889
     33          1           0       -0.752913    0.356161   -3.929645
     34          6           0        3.982156    2.257786    3.053154
     35          1           0        3.218258    2.061510    3.816272
     36          1           0        4.427527    1.298977    2.757930
     37          1           0        4.769634    2.858907    3.519548
     38          6           0        3.386351    2.998132    1.836784
     39          1           0        4.188729    3.196231    1.111220
     40          1           0        2.992638    3.968257    2.175730
     41          6           0        2.262701    2.172786    1.166953
     42          1           0        1.443081    2.011878    1.884425
     43          1           0        2.638109    1.172886    0.908676
     44          6           0        1.639491    2.750684   -0.091768
     45          8           0        0.837686    2.050072   -0.826549
     46          7           0        1.920994    4.012130   -0.447279
     47          1           0        1.500291    4.423145   -1.274807
     48          1           0        2.555849    4.583648    0.098761
     49         30           0       -0.314919    0.482875   -1.188459
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978717      0.1572880      0.1206964
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.6184809058 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47301.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000095   -0.000172    0.000090 Ang=   0.02 deg.
 ExpMin= 3.51D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09219476     A.U. after    8 cycles
            NFock=  8  Conv=0.74D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47301.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000008607    0.000001493    0.000013916
      3        6           0.000020368    0.000015126    0.000012637
      4        6          -0.000004297   -0.000003940   -0.000006032
      5        7          -0.000011178   -0.000001439   -0.000001871
      6        6           0.000006371   -0.000012483    0.000040325
      7        7          -0.000009427    0.000029881   -0.000066177
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000005320   -0.000000680   -0.000001629
     10        6           0.000003988   -0.000015289    0.000011803
     11        6           0.000007874    0.000024436   -0.000018270
     12        7          -0.000001932    0.000007678    0.000003120
     13        6           0.000001650    0.000024576   -0.000030398
     14        7          -0.000003557   -0.000040847    0.000044191
     15        1          -0.000000174   -0.000000762    0.000003528
     16        1           0.000001023    0.000001818    0.000003987
     17        1           0.000002935    0.000001207    0.000005040
     18        1          -0.000005475    0.000002891   -0.000002949
     19        1          -0.000001412   -0.000002473   -0.000008134
     20        1           0.000002510   -0.000008748    0.000007855
     21        1          -0.000004753    0.000000674    0.000002406
     22        1          -0.000004634    0.000003327   -0.000010663
     23        1          -0.000002494    0.000006419   -0.000002349
     24        1          -0.000009383   -0.000007522    0.000001663
     25        1           0.000000551    0.000001158   -0.000004119
     26        1           0.000003298   -0.000000296   -0.000001341
     27        1           0.000002455    0.000008763   -0.000005705
     28        1          -0.000000520   -0.000011505    0.000010670
     29        1           0.000001597   -0.000007812    0.000001166
     30        1           0.000001124   -0.000011295    0.000002898
     31        8          -0.000005772   -0.000006404   -0.000021300
     32        1           0.000014375   -0.000007786    0.000003892
     33        1          -0.000012772    0.000009261   -0.000000143
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000000286    0.000002393    0.000016390
     36        1           0.000003495    0.000007505   -0.000007521
     37        1           0.000019389    0.000005825   -0.000001725
     38        6           0.000046501   -0.000007881   -0.000011471
     39        1          -0.000012292   -0.000007824    0.000006585
     40        1          -0.000022869   -0.000007723    0.000007879
     41        6          -0.000059251    0.000006844   -0.000001438
     42        1          -0.000003051    0.000008531   -0.000017496
     43        1           0.000034287    0.000010881   -0.000006211
     44        6           0.000083629    0.000046490   -0.000014907
     45        8          -0.000049609   -0.000044893    0.000017282
     46        7          -0.000006339   -0.000018188   -0.000008755
     47        1          -0.000008958    0.000000234   -0.000005303
     48        1           0.000001504    0.000004677   -0.000000169
     49       30           0.000018525    0.000014907    0.000034570
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000083629 RMS     0.000017166

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000052765 RMS     0.000008910
 Search for a local minimum.
 Step number 110 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105  106  107  108
                                                    109  110
 DE= -8.40D-07 DEPred=-3.72D-07 R= 2.26D+00
 Trust test= 2.26D+00 RLast= 1.97D-02 DXMaxT set to 6.31D-01
 ITU=  0  1  1  1  1  1  1  1  1  1  1  1 -1  1  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00048   0.00074   0.00129   0.00177   0.00194
     Eigenvalues ---    0.00238   0.00247   0.00253   0.00397   0.00457
     Eigenvalues ---    0.00604   0.00789   0.00922   0.01123   0.01416
     Eigenvalues ---    0.01579   0.01907   0.01931   0.02037   0.02100
     Eigenvalues ---    0.02192   0.02272   0.02314   0.02435   0.02901
     Eigenvalues ---    0.03104   0.03436   0.03751   0.03784   0.03929
     Eigenvalues ---    0.04035   0.04138   0.04199   0.04388   0.04535
     Eigenvalues ---    0.04880   0.04970   0.05299   0.05325   0.05372
     Eigenvalues ---    0.05383   0.05476   0.05499   0.05552   0.05591
     Eigenvalues ---    0.05871   0.06401   0.08630   0.09459   0.09543
     Eigenvalues ---    0.09570   0.10795   0.11142   0.11775   0.12737
     Eigenvalues ---    0.12898   0.13098   0.13111   0.13361   0.14170
     Eigenvalues ---    0.15315   0.15650   0.15790   0.15831   0.15913
     Eigenvalues ---    0.15947   0.15992   0.15998   0.16013   0.16017
     Eigenvalues ---    0.16031   0.16050   0.16073   0.16081   0.16125
     Eigenvalues ---    0.16187   0.16263   0.16373   0.16574   0.16662
     Eigenvalues ---    0.20177   0.21171   0.21992   0.22187   0.22922
     Eigenvalues ---    0.23242   0.23615   0.24047   0.24880   0.25110
     Eigenvalues ---    0.25694   0.26462   0.27005   0.27709   0.28097
     Eigenvalues ---    0.29656   0.31397   0.32156   0.32465   0.32597
     Eigenvalues ---    0.32995   0.33667   0.33816   0.33872   0.33938
     Eigenvalues ---    0.33987   0.34045   0.34116   0.34136   0.34168
     Eigenvalues ---    0.34195   0.34221   0.34414   0.34554   0.35544
     Eigenvalues ---    0.36232   0.36340   0.36441   0.36708   0.39144
     Eigenvalues ---    0.39394   0.40272   0.42690   0.43174   0.44906
     Eigenvalues ---    0.45147   0.45149   0.45340   0.45669   0.46863
     Eigenvalues ---    0.50699   0.50985   0.51560   0.51922   0.53443
     Eigenvalues ---    0.53876   0.56712   0.712771000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   110  109  108  107  106
 RFO step:  Lambda=-4.50956206D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    2.27619   -1.66483   -0.21787    0.98355   -0.37705
 Iteration  1 RMS(Cart)=  0.00147268 RMS(Int)=  0.00000196
 Iteration  2 RMS(Cart)=  0.00000181 RMS(Int)=  0.00000123
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000123
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624   0.00001   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00000   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363   0.00001   0.00000   0.00000   0.00000   3.45363
    X8        7.77057  -0.00001   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00000   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353   0.00000   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842   0.00004   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208   0.00002   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043  -0.00001   0.00000   0.00000   0.00000   4.72043
    R1        2.93380   0.00000   0.00002   0.00000   0.00002   2.93382
    R2        2.07139   0.00000  -0.00002   0.00003   0.00001   2.07140
    R3        2.06902   0.00000   0.00000   0.00000   0.00000   2.06903
    R4        2.07458   0.00000  -0.00001   0.00003   0.00001   2.07459
    R5        2.83966   0.00000   0.00001  -0.00001   0.00000   2.83966
    R6        2.06976   0.00000  -0.00001   0.00002   0.00001   2.06977
    R7        2.07660   0.00000   0.00000   0.00002   0.00001   2.07661
    R8        2.61783   0.00001   0.00001   0.00001   0.00002   2.61785
    R9        2.65212  -0.00002  -0.00004   0.00002  -0.00002   2.65210
   R10        2.66320   0.00000   0.00001   0.00002   0.00003   2.66323
   R11        2.03661   0.00001   0.00000   0.00003   0.00002   2.03663
   R12        2.57524   0.00000   0.00001  -0.00001   0.00000   2.57523
   R13        1.91729   0.00000  -0.00001   0.00001   0.00001   1.91729
   R14        2.55150   0.00000  -0.00001   0.00003   0.00002   2.55152
   R15        2.03807   0.00000  -0.00001   0.00001   0.00000   2.03806
   R16        3.83814   0.00002   0.00003   0.00006   0.00009   3.83823
   R17        2.91684   0.00000  -0.00003   0.00004   0.00001   2.91685
   R18        2.07324   0.00001  -0.00002   0.00004   0.00002   2.07326
   R19        2.07302   0.00001  -0.00002   0.00005   0.00003   2.07305
   R20        2.06807   0.00000  -0.00002   0.00001   0.00000   2.06806
   R21        2.84470  -0.00001  -0.00004   0.00003  -0.00001   2.84469
   R22        2.07806   0.00000  -0.00003   0.00003   0.00001   2.07807
   R23        2.07795   0.00001  -0.00001   0.00004   0.00003   2.07798
   R24        2.61736   0.00000  -0.00003   0.00002  -0.00001   2.61734
   R25        2.65419   0.00000  -0.00001   0.00003   0.00001   2.65421
   R26        2.66705   0.00000  -0.00004   0.00001  -0.00003   2.66703
   R27        2.03580   0.00000  -0.00002   0.00003   0.00001   2.03581
   R28        2.57634   0.00000   0.00000   0.00001   0.00001   2.57635
   R29        1.91796   0.00000  -0.00001   0.00002   0.00001   1.91796
   R30        2.54886   0.00001  -0.00001   0.00004   0.00003   2.54890
   R31        2.03775   0.00000  -0.00001   0.00002   0.00001   2.03776
   R32        3.83195   0.00001  -0.00008   0.00012   0.00004   3.83199
   R33        1.84617   0.00000  -0.00002   0.00001  -0.00001   1.84616
   R34        1.84534   0.00001   0.00000   0.00003   0.00003   1.84537
   R35        3.90824   0.00002   0.00014   0.00011   0.00025   3.90849
   R36        2.07390   0.00001   0.00005  -0.00001   0.00004   2.07393
   R37        2.07425   0.00000   0.00006  -0.00007   0.00000   2.07425
   R38        2.06922  -0.00002  -0.00002   0.00001  -0.00002   2.06920
   R39        2.91695   0.00002   0.00002   0.00011   0.00013   2.91708
   R40        2.07827   0.00001   0.00001   0.00002   0.00003   2.07830
   R41        2.07959  -0.00001   0.00007  -0.00009  -0.00002   2.07957
   R42        2.92295   0.00003   0.00011  -0.00014  -0.00003   2.92292
   R43        2.08079  -0.00001   0.00001  -0.00004  -0.00003   2.08076
   R44        2.07650  -0.00001   0.00008  -0.00007   0.00001   2.07651
   R45        2.87010   0.00001  -0.00003   0.00008   0.00005   2.87015
   R46        2.44473  -0.00005  -0.00007  -0.00002  -0.00009   2.44464
   R47        2.53314   0.00002   0.00005  -0.00003   0.00002   2.53316
   R48        3.73936   0.00002   0.00005   0.00002   0.00007   3.73943
   R49        1.91854   0.00000  -0.00001   0.00001   0.00000   1.91854
   R50        1.91584   0.00000  -0.00001   0.00001   0.00000   1.91585
    A1        1.94319   0.00000  -0.00001   0.00000  -0.00001   1.94317
    A2        1.91556   0.00001   0.00002   0.00000   0.00002   1.91558
    A3        1.95524   0.00000  -0.00001   0.00002   0.00001   1.95526
    A4        1.88562   0.00000  -0.00001   0.00000  -0.00002   1.88561
    A5        1.88907   0.00000   0.00002  -0.00003  -0.00001   1.88905
    A6        1.87247   0.00000   0.00000   0.00001   0.00001   1.87248
    A7        1.97115   0.00001   0.00005  -0.00001   0.00005   1.97120
    A8        1.91303   0.00000  -0.00001   0.00003   0.00002   1.91305
    A9        1.91205   0.00000  -0.00003   0.00002  -0.00001   1.91204
   A10        1.89051   0.00000   0.00002   0.00003   0.00005   1.89056
   A11        1.91696  -0.00001   0.00000  -0.00007  -0.00008   1.91688
   A12        1.85653   0.00000  -0.00004   0.00000  -0.00004   1.85649
   A13        2.30854   0.00000  -0.00001   0.00003   0.00002   2.30855
   A14        2.14721  -0.00001   0.00001  -0.00004  -0.00003   2.14718
   A15        1.82693   0.00000   0.00001   0.00001   0.00002   1.82695
   A16        1.91401   0.00000   0.00000  -0.00002  -0.00002   1.91399
   A17        2.23397   0.00001   0.00001   0.00002   0.00003   2.23400
   A18        2.13508   0.00000  -0.00001   0.00000  -0.00001   2.13507
   A19        1.91294   0.00000   0.00000   0.00001   0.00001   1.91295
   A20        2.18217   0.00000  -0.00002  -0.00001  -0.00003   2.18215
   A21        2.18806   0.00001   0.00002   0.00000   0.00002   2.18809
   A22        1.91089   0.00000   0.00001  -0.00001   0.00000   1.91089
   A23        2.16781   0.00000  -0.00001   0.00001   0.00000   2.16781
   A24        2.20447   0.00000   0.00000   0.00000   0.00000   2.20447
   A25        1.85999  -0.00001  -0.00001   0.00002   0.00000   1.85999
   A26        2.20834   0.00000  -0.00018   0.00017  -0.00001   2.20833
   A27        2.21461   0.00001   0.00017  -0.00019  -0.00002   2.21459
   A28        1.94555   0.00000  -0.00001   0.00000  -0.00001   1.94554
   A29        1.94628   0.00000   0.00001  -0.00001   0.00000   1.94628
   A30        1.91616   0.00000   0.00001  -0.00002  -0.00001   1.91615
   A31        1.89973   0.00000  -0.00001   0.00000  -0.00001   1.89973
   A32        1.87759   0.00000  -0.00001   0.00001   0.00000   1.87759
   A33        1.87594   0.00000   0.00002   0.00001   0.00003   1.87597
   A34        1.97373  -0.00001  -0.00003  -0.00002  -0.00004   1.97370
   A35        1.90842   0.00000   0.00003   0.00000   0.00003   1.90844
   A36        1.90905   0.00000  -0.00001  -0.00001  -0.00002   1.90903
   A37        1.90637   0.00000   0.00001   0.00004   0.00005   1.90642
   A38        1.90588   0.00000  -0.00002   0.00000  -0.00003   1.90586
   A39        1.85673   0.00000   0.00002  -0.00001   0.00001   1.85674
   A40        2.30733  -0.00001   0.00001  -0.00005  -0.00004   2.30729
   A41        2.14955   0.00001   0.00000   0.00003   0.00003   2.14958
   A42        1.82630   0.00000  -0.00001   0.00002   0.00001   1.82631
   A43        1.91345   0.00000   0.00002  -0.00002   0.00000   1.91345
   A44        2.23571   0.00000  -0.00001   0.00000  -0.00001   2.23570
   A45        2.13388   0.00000  -0.00001   0.00001   0.00001   2.13389
   A46        1.91363   0.00000   0.00000  -0.00001  -0.00001   1.91362
   A47        2.18310   0.00000  -0.00001   0.00002   0.00001   2.18311
   A48        2.18646   0.00000   0.00001  -0.00001   0.00000   2.18645
   A49        1.91056   0.00000  -0.00001  -0.00001  -0.00002   1.91055
   A50        2.16798   0.00000   0.00002  -0.00002   0.00000   2.16799
   A51        2.20464   0.00000  -0.00001   0.00002   0.00002   2.20465
   A52        1.86083   0.00000   0.00000   0.00001   0.00001   1.86084
   A53        2.16736   0.00001   0.00037  -0.00006   0.00032   2.16768
   A54        2.25497  -0.00001  -0.00036   0.00005  -0.00032   2.25465
   A55        1.94676   0.00001   0.00002  -0.00001   0.00001   1.94677
   A56        2.08917   0.00000   0.00066   0.00014   0.00080   2.08997
   A57        2.23541   0.00000  -0.00086  -0.00008  -0.00094   2.23447
   A58        1.88938   0.00000   0.00000   0.00000   0.00000   1.88938
   A59        1.87821  -0.00001   0.00007  -0.00013  -0.00006   1.87814
   A60        1.94449   0.00002  -0.00001   0.00007   0.00006   1.94455
   A61        1.87790   0.00001   0.00007   0.00005   0.00012   1.87801
   A62        1.94296  -0.00001  -0.00004  -0.00002  -0.00006   1.94290
   A63        1.92829   0.00000  -0.00009   0.00004  -0.00005   1.92825
   A64        1.90146  -0.00001  -0.00003  -0.00005  -0.00008   1.90138
   A65        1.89463  -0.00001  -0.00006   0.00001  -0.00005   1.89458
   A66        1.94521   0.00002  -0.00001   0.00006   0.00004   1.94526
   A67        1.88119   0.00000   0.00005  -0.00004   0.00000   1.88119
   A68        1.91816   0.00000  -0.00001   0.00001   0.00000   1.91817
   A69        1.92184   0.00001   0.00007   0.00000   0.00007   1.92191
   A70        1.91404   0.00000   0.00008  -0.00003   0.00005   1.91409
   A71        1.91681   0.00002   0.00007   0.00003   0.00009   1.91691
   A72        2.04200   0.00002  -0.00004   0.00017   0.00013   2.04213
   A73        1.84885  -0.00001   0.00000  -0.00008  -0.00007   1.84877
   A74        1.86522  -0.00002   0.00001  -0.00011  -0.00009   1.86512
   A75        1.86672  -0.00003  -0.00013  -0.00001  -0.00014   1.86659
   A76        2.11644  -0.00002  -0.00010   0.00003  -0.00008   2.11636
   A77        2.08483   0.00001  -0.00002   0.00003   0.00001   2.08484
   A78        2.08191   0.00001   0.00012  -0.00006   0.00007   2.08198
   A79        2.10613   0.00000   0.00001   0.00001   0.00002   2.10615
   A80        2.11665   0.00000  -0.00001  -0.00003  -0.00004   2.11662
   A81        2.06040   0.00000  -0.00001   0.00002   0.00001   2.06041
   A82        1.92926   0.00000  -0.00002  -0.00001  -0.00002   1.92923
   A83        1.92173   0.00000  -0.00007  -0.00029  -0.00036   1.92137
   A84        2.03258   0.00001   0.00025   0.00028   0.00053   2.03310
   A85        1.89985   0.00001  -0.00022   0.00020  -0.00002   1.89982
   A86        2.04011   0.00000  -0.00003  -0.00023  -0.00026   2.03985
   A87        1.60887  -0.00001   0.00003   0.00006   0.00009   1.60895
   A88        2.86703  -0.00001   0.00006   0.00030   0.00035   2.86738
   A89        3.61592   0.00000   0.00003   0.00018   0.00021   3.61613
    D1       -1.02901   0.00000  -0.00023  -0.00025  -0.00048  -1.02948
    D2        1.08054   0.00000  -0.00018  -0.00019  -0.00037   1.08017
    D3        3.11144   0.00000  -0.00024  -0.00016  -0.00040   3.11103
    D4       -3.11591   0.00000  -0.00022  -0.00024  -0.00046  -3.11637
    D5       -1.00637   0.00000  -0.00016  -0.00019  -0.00035  -1.00672
    D6        1.02453   0.00000  -0.00023  -0.00016  -0.00039   1.02414
    D7        1.08915   0.00000  -0.00023  -0.00027  -0.00049   1.08866
    D8       -3.08449   0.00000  -0.00017  -0.00021  -0.00038  -3.08487
    D9       -1.05359   0.00000  -0.00024  -0.00018  -0.00042  -1.05401
   D10        1.98940   0.00000  -0.00027  -0.00015  -0.00042   1.98898
   D11       -1.11247   0.00000  -0.00040  -0.00015  -0.00055  -1.11301
   D12       -0.13290   0.00000  -0.00031  -0.00020  -0.00051  -0.13341
   D13        3.04842  -0.00001  -0.00043  -0.00020  -0.00064   3.04778
   D14       -2.15378   0.00001  -0.00027  -0.00018  -0.00045  -2.15423
   D15        1.02754   0.00000  -0.00040  -0.00018  -0.00058   1.02696
   D16       -3.10169   0.00000  -0.00016   0.00001  -0.00016  -3.10185
   D17        0.05683  -0.00001  -0.00024  -0.00003  -0.00027   0.05656
   D18        0.00547   0.00000  -0.00005   0.00001  -0.00005   0.00543
   D19       -3.11919  -0.00001  -0.00013  -0.00003  -0.00016  -3.11935
   D20        3.10834   0.00000   0.00011  -0.00001   0.00010   3.10843
   D21       -0.03577   0.00000  -0.00004   0.00002  -0.00002  -0.03579
   D22       -0.00287   0.00000   0.00001  -0.00002   0.00000  -0.00287
   D23        3.13620   0.00000  -0.00013   0.00002  -0.00012   3.13609
   D24       -0.00614   0.00000   0.00008   0.00000   0.00008  -0.00606
   D25        3.11267  -0.00001  -0.00109  -0.00022  -0.00131   3.11137
   D26        3.11967   0.00001   0.00015   0.00003   0.00018   3.11985
   D27       -0.04471   0.00000  -0.00102  -0.00018  -0.00120  -0.04591
   D28       -0.00089   0.00000   0.00004   0.00002   0.00005  -0.00084
   D29        3.13492   0.00000  -0.00002  -0.00007  -0.00009   3.13483
   D30       -3.13996   0.00000   0.00018  -0.00001   0.00017  -3.13979
   D31       -0.00414   0.00000   0.00013  -0.00010   0.00003  -0.00411
   D32        0.00423   0.00000  -0.00007  -0.00001  -0.00008   0.00416
   D33       -3.11447   0.00001   0.00111   0.00020   0.00131  -3.11316
   D34       -3.13143   0.00000  -0.00001   0.00008   0.00007  -3.13136
   D35        0.03305   0.00001   0.00117   0.00029   0.00146   0.03451
   D36       -2.62065   0.00000   0.00053  -0.00055  -0.00001  -2.62066
   D37        1.56279   0.00000   0.00086  -0.00059   0.00027   1.56306
   D38       -0.23747   0.00001   0.00074  -0.00062   0.00012  -0.23736
   D39        0.49364  -0.00001  -0.00087  -0.00080  -0.00167   0.49197
   D40       -1.60610  -0.00001  -0.00055  -0.00085  -0.00139  -1.60749
   D41        2.87682   0.00000  -0.00066  -0.00088  -0.00154   2.87527
   D42       -1.06245   0.00000  -0.00014   0.00006  -0.00008  -1.06253
   D43        3.09246   0.00000  -0.00016   0.00002  -0.00014   3.09233
   D44        1.06565   0.00000  -0.00019   0.00004  -0.00015   1.06549
   D45        1.06479   0.00000  -0.00015   0.00006  -0.00010   1.06470
   D46       -1.06348   0.00000  -0.00017   0.00002  -0.00016  -1.06363
   D47       -3.09029   0.00000  -0.00021   0.00004  -0.00017  -3.09046
   D48       -3.14122   0.00000  -0.00012   0.00006  -0.00006  -3.14129
   D49        1.01369   0.00000  -0.00014   0.00002  -0.00012   1.01357
   D50       -1.01312   0.00000  -0.00017   0.00004  -0.00013  -1.01326
   D51       -0.06706   0.00000   0.00045  -0.00029   0.00016  -0.06690
   D52        3.07420   0.00000   0.00008  -0.00029  -0.00021   3.07400
   D53        2.06235   0.00000   0.00048  -0.00027   0.00021   2.06256
   D54       -1.07957   0.00000   0.00011  -0.00026  -0.00016  -1.07972
   D55       -2.19694   0.00000   0.00049  -0.00026   0.00023  -2.19671
   D56        0.94433   0.00000   0.00012  -0.00026  -0.00014   0.94419
   D57        3.13998  -0.00001  -0.00030   0.00004  -0.00027   3.13971
   D58       -0.01918  -0.00001  -0.00043  -0.00007  -0.00050  -0.01969
   D59       -0.00133   0.00000   0.00002   0.00003   0.00005  -0.00128
   D60        3.12269   0.00000  -0.00011  -0.00007  -0.00018   3.12251
   D61       -3.14121   0.00001   0.00030   0.00001   0.00030  -3.14091
   D62       -0.00185   0.00001   0.00036   0.00007   0.00043  -0.00142
   D63        0.00014   0.00001   0.00001   0.00001   0.00002   0.00016
   D64        3.13949   0.00000   0.00008   0.00008   0.00015   3.13965
   D65        0.00205   0.00000  -0.00004  -0.00006  -0.00010   0.00195
   D66        3.13684   0.00001   0.00112   0.00017   0.00129   3.13813
   D67       -3.12319   0.00000   0.00008   0.00004   0.00012  -3.12307
   D68        0.01160   0.00001   0.00123   0.00027   0.00151   0.01311
   D69        0.00116   0.00000  -0.00004  -0.00005  -0.00009   0.00107
   D70       -3.14151   0.00000   0.00015   0.00002   0.00017  -3.14134
   D71       -3.13819   0.00000  -0.00010  -0.00012  -0.00022  -3.13841
   D72        0.00233   0.00000   0.00008  -0.00005   0.00003   0.00236
   D73       -0.00194   0.00000   0.00005   0.00007   0.00011  -0.00183
   D74       -3.13627  -0.00001  -0.00119  -0.00019  -0.00138  -3.13764
   D75        3.14076   0.00000  -0.00014   0.00000  -0.00015   3.14061
   D76        0.00643  -0.00001  -0.00139  -0.00025  -0.00164   0.00479
   D77        0.52592   0.00000   0.00022   0.00062   0.00085   0.52676
   D78        2.63871  -0.00001  -0.00001   0.00038   0.00037   2.63908
   D79       -1.85366  -0.00002  -0.00012   0.00046   0.00034  -1.85332
   D80       -2.62409   0.00001   0.00166   0.00091   0.00257  -2.62152
   D81       -0.51130   0.00001   0.00143   0.00067   0.00209  -0.50921
   D82        1.27952   0.00000   0.00131   0.00075   0.00206   1.28158
   D83       -2.08556  -0.00001  -0.00277  -0.00155  -0.00432  -2.08988
   D84        2.08023  -0.00001  -0.00257  -0.00148  -0.00405   2.07618
   D85       -0.00411  -0.00001  -0.00250  -0.00130  -0.00380  -0.00791
   D86        0.87647  -0.00001  -0.00405  -0.00121  -0.00526   0.87121
   D87       -1.24093  -0.00001  -0.00385  -0.00113  -0.00499  -1.24592
   D88        2.95792  -0.00001  -0.00378  -0.00096  -0.00473   2.95319
   D89        3.11678  -0.00001  -0.00001   0.00013   0.00012   3.11690
   D90        1.07266   0.00001  -0.00001   0.00020   0.00019   1.07285
   D91       -1.04689   0.00000  -0.00005   0.00016   0.00010  -1.04678
   D92       -1.05550  -0.00001  -0.00004   0.00016   0.00012  -1.05538
   D93       -3.09962   0.00001  -0.00004   0.00023   0.00019  -3.09943
   D94        1.06402   0.00000  -0.00008   0.00019   0.00010   1.06412
   D95        1.02995   0.00000  -0.00003   0.00023   0.00020   1.03014
   D96       -1.01417   0.00001  -0.00004   0.00030   0.00026  -1.01391
   D97       -3.13372   0.00000  -0.00008   0.00026   0.00018  -3.13354
   D98        1.07191   0.00001   0.00007  -0.00037  -0.00030   1.07161
   D99       -0.95304   0.00000  -0.00002  -0.00028  -0.00029  -0.95333
   D100      -3.08431   0.00000   0.00013  -0.00041  -0.00028  -3.08460
   D101      -3.10150   0.00000   0.00002  -0.00038  -0.00036  -3.10186
   D102       1.15674   0.00000  -0.00007  -0.00029  -0.00036   1.15639
   D103      -0.97454  -0.00001   0.00008  -0.00043  -0.00035  -0.97488
   D104      -1.03174   0.00001   0.00011  -0.00043  -0.00031  -1.03205
   D105      -3.05669   0.00000   0.00002  -0.00033  -0.00031  -3.05699
   D106       1.09522   0.00000   0.00017  -0.00047  -0.00030   1.09492
   D107       2.96345   0.00000   0.00065   0.00021   0.00086   2.96431
   D108      -0.18208   0.00001   0.00094   0.00023   0.00117  -0.18092
   D109      -1.16756   0.00000   0.00075   0.00020   0.00094  -1.16662
   D110       1.97009   0.00002   0.00103   0.00022   0.00125   1.97134
   D111       0.80638  -0.00002   0.00070   0.00006   0.00075   0.80713
   D112      -2.33915  -0.00001   0.00098   0.00008   0.00106  -2.33809
   D113      -0.65571   0.00000  -0.00095   0.00077  -0.00019  -0.65590
   D114       1.53124   0.00000  -0.00074   0.00084   0.00010   1.53134
   D115      -2.69574   0.00000  -0.00103   0.00103   0.00000  -2.69574
   D116       2.56620  -0.00001  -0.00151   0.00074  -0.00077   2.56542
   D117      -1.53003   0.00000  -0.00130   0.00081  -0.00049  -1.53052
   D118       0.52617   0.00000  -0.00159   0.00100  -0.00059   0.52558
   D119      -3.12022  -0.00002  -0.00038  -0.00003  -0.00041  -3.12063
   D120       0.01977  -0.00001  -0.00040   0.00004  -0.00037   0.01940
   D121       0.01751   0.00000  -0.00010  -0.00001  -0.00011   0.01740
   D122      -3.12568   0.00001  -0.00013   0.00006  -0.00007  -3.12575
         Item               Value     Threshold  Converged?
 Maximum Force            0.000052     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.006500     0.001800     NO 
 RMS     Displacement     0.001473     0.001200     NO 
 Predicted change in Energy=-6.129870D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.054892    2.928349    0.322155
      3          6           0       -2.698913    2.506346   -0.169061
      4          6           0       -2.210738    1.295153   -0.631422
      5          7           0       -1.592141    3.368912   -0.194703
      6          6           0       -0.497923    2.695335   -0.648666
      7          7           0       -0.837606    1.417896   -0.924031
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.894810    1.550415    1.455258
     10          6           0        4.004549    0.974561    0.386663
     11          6           0        2.627112    0.924276    0.250760
     12          7           0        4.498131    0.331179   -0.760153
     13          6           0        3.457244   -0.080398   -1.538526
     14          7           0        2.293023    0.266603   -0.952446
     15          1           0       -3.732319    2.469174    2.451764
     16          1           0       -5.076599    3.581099    2.135482
     17          1           0       -3.414129    4.168500    2.038388
     18          1           0       -4.755987    2.105269    0.147146
     19          1           0       -4.419290    3.777355   -0.272803
     20          1           0       -2.751784    0.375033   -0.780308
     21          1           0       -1.608182    4.345193    0.080990
     22          1           0        0.479133    3.136166   -0.767769
     23          1           0        3.543716    3.133547    2.158196
     24          1           0        3.420722    1.612546    3.083461
     25          1           0        4.808732    2.682745    3.308429
     26          1           0        5.489741    0.742430    1.905244
     27          1           0        5.612497    2.243626    0.993149
     28          1           0        1.878154    1.295343    0.930438
     29          1           0        5.480620    0.195926   -0.975864
     30          1           0        3.569997   -0.601267   -2.475963
     31          8           0        0.380352   -0.117128   -3.653302
     32          1           0        0.088886   -0.928883   -4.112130
     33          1           0        0.503775    0.623201   -4.278031
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.113050   -3.288041    3.239478
     36          1           0       -3.574585   -2.708504    2.407629
     37          1           0       -3.440155   -4.405202    2.891221
     38          6           0       -2.243919   -3.904529    1.135381
     39          1           0       -3.041677   -4.186076    0.432638
     40          1           0       -1.589900   -4.779344    1.269446
     41          6           0       -1.433788   -2.717215    0.564078
     42          1           0       -0.611260   -2.464974    1.251264
     43          1           0       -2.069433   -1.822324    0.513274
     44          6           0       -0.817612   -2.901291   -0.811877
     45          8           0       -0.292458   -1.906516   -1.450757
     46          7           0       -0.813311   -4.117869   -1.374755
     47          1           0       -0.390277   -4.265547   -2.285777
     48          1           0       -1.228584   -4.915691   -0.906926
     49         30           0        0.393837   -0.055450   -1.585981
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552513   0.000000
     3  C    2.546968   1.502683   0.000000
     4  C    3.677589   2.641503   1.385309   0.000000
     5  N    3.192809   2.554678   1.403432   2.207682   0.000000
     6  C    4.382934   3.694430   2.260552   2.212361   1.362755
     7  N    4.641135   3.766348   2.284550   1.409319   2.215334
     8  C    8.270360   8.493022   7.341757   7.153010   6.427551
     9  C    9.135251   9.125776   7.824120   7.410008   6.936125
    10  C    8.520009   8.293131   6.898666   6.306272   6.115050
    11  C    7.274106   6.976430   5.571870   4.931591   4.896608
    12  N    9.425157   9.003937   7.541763   6.778993   6.829273
    13  C    8.907887   8.303425   6.816520   5.902627   6.260981
    14  N    7.573931   7.000394   5.527166   4.630857   5.029213
    15  H    1.096139   2.202302   2.817451   3.633121   3.520466
    16  H    1.094881   2.181313   3.481293   4.592871   4.197170
    17  H    1.097826   2.212241   2.854317   4.102702   2.990933
    18  H    2.179741   1.095273   2.119529   2.782220   3.423971
    19  H    2.181689   1.098895   2.141477   3.341801   2.857568
    20  H    4.137474   3.071309   2.217863   1.077738   3.263590
    21  H    3.185685   2.837604   2.152575   3.189569   1.014588
    22  H    5.233354   4.667816   3.294708   3.262411   2.161655
    23  H    7.614980   7.819974   6.691780   6.653977   5.654074
    24  H    7.774531   8.077187   6.987683   6.753847   6.241793
    25  H    9.015263   9.356387   8.275795   8.168280   7.328979
    26  H    9.890613   9.918892   8.629495   8.126350   7.839721
    27  H    9.768634   9.714807   8.396385   8.046231   7.388103
    28  H    6.335696   6.183668   4.860552   4.377036   4.196257
    29  H   10.421416  10.003848   8.537782   7.777141   7.791148
    30  H    9.594242   8.855878   7.367380   6.357329   6.900299
    31  O    7.842514   6.689587   5.338954   4.223748   5.291985
    32  H    8.394025   7.191107   5.926249   4.727573   6.053357
    33  H    8.082842   6.874363   5.539593   4.595418   5.348398
    34  C    6.993275   6.936335   6.621709   5.807903   7.536633
    35  H    7.021135   7.136177   6.748058   5.999922   7.508659
    36  H    6.063756   6.029429   5.882243   5.208183   6.901971
    37  H    7.810723   7.794805   7.595015   6.812821   8.565917
    38  C    7.470041   7.115419   6.558041   5.491756   7.422727
    39  H    7.690527   7.187062   6.728153   5.645047   7.718326
    40  H    8.474902   8.147520   7.508695   6.395174   8.278757
    41  C    6.693604   6.229054   5.424355   4.258165   6.135289
    42  H    6.750144   6.466048   5.575809   4.499044   6.089924
    43  H    5.658225   5.152424   4.427100   3.323998   5.260986
    44  C    7.486340   6.763927   5.761514   4.425326   6.347932
    45  O    7.221216   6.377699   5.187208   3.821230   5.576467
    46  N    8.714873   7.939555   6.992097   5.639695   7.619120
    47  H    9.367839   8.484271   7.461154   6.080490   8.006374
    48  H    9.117615   8.427789   7.602167   6.294054   8.323105
    49  Zn   6.543597   5.686407   4.258587   3.085308   4.195952
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350207   0.000000
     8  C    5.633258   6.116684   0.000000
     9  C    5.900755   6.207992   1.543531   0.000000
    10  C    4.930032   5.035963   2.543742   1.505347   0.000000
    11  C    3.702898   3.691620   3.067334   2.642976   1.385039
    12  N    5.528311   5.447743   3.875293   2.559675   1.404546
    13  C    4.913236   4.590013   4.780803   3.699850   2.262484
    14  N    3.712195   3.335733   4.444019   3.770214   2.285550
    15  H    4.486104   4.569523   7.847232   8.732954   8.146019
    16  H    5.431421   5.657661   9.289146  10.198793   9.608312
    17  H    4.230217   4.793769   7.775500   8.731145   8.244163
    18  H    4.371797   4.119905   9.192990   9.754841   8.836451
    19  H    4.085237   4.338157   9.112996   9.731285   8.902337
    20  H    3.237440   2.184559   7.870526   8.052930   6.882535
    21  H    2.118279   3.189502   6.566420   7.210292   6.554185
    22  H    1.078497   2.170407   5.001358   5.191788   4.293460
    23  H    4.940177   5.624905   1.097123   2.196789   2.830533
    24  H    5.518785   5.850747   1.097012   2.197235   2.832066
    25  H    6.619618   7.169009   1.094371   2.173436   3.478695
    26  H    6.796206   6.963933   2.171712   1.099668   2.136766
    27  H    6.343250   6.779471   2.172106   1.099619   2.136316
    28  H    3.177937   3.290809   2.939191   3.072574   2.218140
    29  H    6.488226   6.435516   4.332376   2.843971   2.154423
    30  H    5.545680   5.090429   5.833297   4.673261   3.296467
    31  O    4.208224   3.359857   7.638594   7.018435   5.536055
    32  H    5.047265   4.065678   8.431212   7.761420   6.260563
    33  H    4.297608   3.698670   7.911266   7.280901   5.842794
    34  C    7.388712   6.369563   9.107928   9.356038   8.503770
    35  H    7.316220   6.411505   8.383850   8.700816   7.983317
    36  H    6.928799   5.968098   9.168535   9.527647   8.665595
    37  H    8.461983   7.432219  10.095901  10.344226   9.520414
    38  C    7.056169   5.877679   8.987217   8.990005   7.963005
    39  H    7.415775   6.172762   9.879958   9.845858   8.734048
    40  H    7.793741   6.616878   9.171544   9.063765   8.073697
    41  C    5.625148   4.434980   7.732604   7.684922   6.575424
    42  H    5.500124   4.456436   6.827192   6.817755   5.820965
    43  H    4.922295   3.752635   7.700502   7.795087   6.688187
    44  C    5.608124   4.320690   7.912582   7.588765   6.301743
    45  O    4.675746   3.409743   7.286637   6.877721   5.490081
    46  N    6.859039   5.554137   8.988135   8.527665   7.228224
    47  H    7.151614   5.861397   9.312182   8.703614   7.342694
    48  H    7.650378   6.345667   9.614592   9.213382   7.984618
    49  Zn   3.039838   2.031103   6.043690   5.664512   4.241402
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207809   0.000000
    13  C    2.213602   1.363344   0.000000
    14  N    1.411330   2.214419   1.348818   0.000000
    15  H    6.904599   9.089980   8.608864   7.262555   0.000000
    16  H    8.364093  10.517706   9.986559   8.650578   1.772992
    17  H    7.086409   9.228257   8.835339   7.532694   1.777593
    18  H    7.477676   9.466219   8.664629   7.367383   2.547860
    19  H    7.620101   9.572567   8.861382   7.605421   3.099441
    20  H    5.504297   7.250076   6.271710   5.048907   3.974062
    21  H    5.446945   7.355739   6.918614   5.737794   3.694858
    22  H    3.247101   4.901056   4.450785   3.399807   5.342902
    23  H    3.059306   4.157034   4.899252   4.411314   7.312199
    24  H    3.021214   4.192384   4.922414   4.401343   7.231794
    25  H    4.147412   4.709532   5.740597   5.506505   8.586561
    26  H    3.311349   2.873457   4.082602   4.314141   9.398229
    27  H    3.347290   2.823709   4.056547   4.325837   9.460656
    28  H    1.077307   3.263738   3.237587   2.185331   5.930406
    29  H    3.190236   1.014943   2.118252   3.188467  10.089327
    30  H    3.263637   2.162150   1.078335   2.169093   9.329196
    31  O    4.623219   5.052465   3.733750   3.331693   7.802234
    32  H    5.376950   5.680224   4.323101   4.033734   8.320644
    33  H    5.010903   5.330631   4.089367   3.793163   8.163471
    34  C    7.442501   8.949804   8.275154   7.295500   6.081550
    35  H    7.010362   8.532497   8.009149   7.044231   6.032250
    36  H    7.504013   9.189301   8.480902   7.387163   5.180268
    37  H    8.496299   9.938925   9.268263   8.334799   6.894601
    38  C    6.915696   8.184712   7.367294   6.507012   6.676248
    39  H    7.634392   8.870008   7.935872   7.085466   6.989007
    40  H    7.166045   8.203709   7.445701   6.743551   7.650415
    41  C    5.463473   6.799556   5.941040   5.009206   5.978732
    42  H    4.793233   6.161992   5.479221   4.555515   5.960539
    43  H    5.447041   7.027950   6.147223   5.054005   4.993985
    44  C    5.256452   6.221628   5.172993   4.442000   6.927392
    45  O    4.408223   5.332350   4.171652   3.414011   6.797718
    46  N    6.316806   6.955802   5.879255   5.389922   8.157940
    47  H    6.517125   6.881420   5.733871   5.433070   8.886507
    48  H    7.093085   7.768298   6.762837   6.265777   8.490331
    49  Zn   3.053030   4.204367   3.063876   2.027804   6.300974
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765864   0.000000
    18  H    2.496867   3.103918   0.000000
    19  H    2.504078   2.550480   1.756585   0.000000
    20  H    4.917871   4.772227   2.805480   3.822817   0.000000
    21  H    4.103011   2.669096   3.863977   2.889626   4.220407
    22  H    6.284346   4.908944   5.413530   4.964944   4.250040
    23  H    8.631956   7.035417   8.601555   8.350671   7.475128
    24  H    8.773730   7.371586   8.701914   8.798676   7.386474
    25  H    9.995130   8.451977  10.090146   9.958905   8.899703
    26  H   10.943427   9.541205  10.484426  10.589785   8.675823
    27  H   10.832845   9.288576  10.403861  10.227008   8.752028
    28  H    7.419259   6.122977   6.729143   6.875025   5.020951
    29  H   11.514979  10.197236  10.473532  10.551262   8.236674
    30  H   10.654634   9.586869   9.139368   9.373096   6.617652
    31  O    8.772982   8.072177   6.764942   7.044951   4.278620
    32  H    9.276575   8.722575   7.128837   7.563912   4.568440
    33  H    9.001272   8.235064   7.031630   7.087109   4.784801
    34  C    7.472955   7.752612   6.407560   7.985650   5.116979
    35  H    7.562176   7.663904   6.755400   8.220381   5.475835
    36  H    6.472188   6.888779   5.447743   7.068564   4.510892
    37  H    8.187191   8.616053   7.186627   8.827456   6.066682
    38  C    8.065910   8.207230   6.588230   8.107192   4.716190
    39  H    8.207899   8.515639   6.526975   8.112441   4.728530
    40  H    9.099676   9.164225   7.660390   9.143362   5.667369
    41  C    7.443665   7.314945   5.870877   7.196737   3.620288
    42  H    7.568097   7.244213   6.267772   7.469306   4.095701
    43  H    6.393089   6.326465   4.772590   6.123410   2.639572
    44  C    8.297426   8.052817   6.441752   7.607036   3.804776
    45  O    8.115604   7.669732   6.210540   7.122128   3.421002
    46  N    9.474782   9.331545   7.522522   8.749396   4.929220
    47  H   10.152783   9.948630   8.097274   9.218095   5.420160
    48  H    9.811163   9.796633   7.927643   9.281797   5.507080
    49  Zn   7.549798   6.743769   5.847489   6.291345   3.275570
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557152   0.000000
    23  H    5.685501   4.237092   0.000000
    24  H    6.463132   5.079994   1.784569   0.000000
    25  H    7.372712   5.963758   1.768198   1.767062   0.000000
    26  H    8.166291   6.162886   3.093289   2.534983   2.489483
    27  H    7.575409   5.499898   2.535576   3.093791   2.489857
    28  H    4.709319   2.868762   2.767757   2.667517   4.020947
    29  H    8.281574   5.805444   4.712063   4.767401   4.999087
    30  H    7.603881   5.141961   5.951886   5.985854   6.765973
    31  O    6.149107   4.349710   7.372060   7.590758   8.712952
    32  H    6.948250   5.278415   8.231414   8.326856   9.507129
    33  H    6.108572   4.317121   7.547721   7.979910   8.962631
    34  C    8.355690   8.164828   9.276171   8.166187   9.930335
    35  H    8.276303   8.002991   8.625831   7.393425   9.141450
    36  H    7.683400   7.789477   9.212057   8.250003  10.007847
    37  H    9.371390   9.253176  10.302646   9.128083  10.883804
    38  C    8.341092   7.785138   9.169372   8.143789   9.892128
    39  H    8.658009   8.212936   9.996091   9.078188  10.820342
    40  H    9.201628   8.431278   9.474056   8.321854  10.039060
    41  C    7.081060   6.300409   7.845265   6.975701   8.698281
    42  H    6.981531   6.052952   7.030633   6.019967   7.752887
    43  H    6.199830   5.720392   7.666412   6.967496   8.684336
    44  C    7.343960   6.175304   8.016345   7.315180   8.933875
    45  O    6.569722   5.146889   7.289925   6.835982   8.350647
    46  N    8.624062   7.393231   9.167795   8.404784   9.989392
    47  H    9.012753   7.605627   9.485346   8.826348  10.324902
    48  H    9.321162   8.232136   9.846830   8.953051  10.580862
    49  Zn   5.113955   3.295930   5.840402   5.809298   7.137525
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760846   0.000000
    28  H    3.781471   3.853374   0.000000
    29  H    2.932496   2.843849   4.221429   0.000000
    30  H    4.968492   4.929499   4.250061   2.556618   0.000000
    31  O    7.598824   7.384985   5.024854   5.768831   3.434291
    32  H    8.256592   8.163269   5.794493   6.338150   3.860376
    33  H    7.943989   7.517324   5.428521   5.987976   3.761447
    34  C    9.423885  10.389366   6.969403   9.796838   8.661471
    35  H    8.707888   9.763678   6.501445   9.357935   8.496001
    36  H    9.712020  10.532180   6.924251  10.093585   8.907017
    37  H   10.354386  11.391229   8.038986  10.756623   9.613470
    38  C    9.055187   9.977139   6.638686   8.996643   7.599668
    39  H    9.962120  10.795831   7.382310   9.685833   8.063811
    40  H    9.000863  10.063447   7.003153   8.932355   7.622922
    41  C    7.855134   8.628104   5.215727   7.659429   6.225508
    42  H    6.923680   7.808502   4.521073   7.010812   5.903265
    43  H    8.102879   8.704842   5.047506   7.955762   6.498437
    44  C    7.774455   8.430575   5.283422   7.020496   5.225936
    45  O    7.191209   7.620029   4.542416   6.162322   4.203960
    46  N    8.608680   9.347010   6.469990   7.640779   5.726477
    47  H    8.787439   9.442138   6.812731   7.489194   5.398785
    48  H    9.222718  10.082981   7.183640   8.434856   6.640972
    49  Zn   6.228443   6.258760   3.218727   5.129404   3.343348
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976945   0.000000
    33  H    0.976528   1.615122   0.000000
    34  C    7.762183   7.705515   8.647589   0.000000
    35  H    7.986373   8.028717   8.868964   1.097478   0.000000
    36  H    7.687109   7.687349   8.510660   1.097644   1.778741
    37  H    8.707160   8.578220   9.604041   1.094976   1.769333
    38  C    6.645502   6.467830   7.573321   1.543652   2.196453
    39  H    6.705336   6.408171   7.608534   2.166686   3.089848
    40  H    7.060567   6.826839   8.021563   2.162129   2.525609
    41  C    5.276160   5.232934   6.193429   2.553806   2.818687
    42  H    5.527246   5.622791   6.430648   2.805918   2.624081
    43  H    5.125378   5.181790   5.963103   2.753884   3.095547
    44  C    4.154562   3.950166   5.116868   3.952584   4.270972
    45  O    2.916469   2.860787   3.876459   4.998391   5.217419
    46  N    4.756316   4.298467   5.713272   4.425001   4.865088
    47  H    4.435468   3.833861   5.354275   5.438891   5.869575
    48  H    5.758252   5.282396   6.711538   4.021609   4.541386
    49  Zn   2.068285   2.690225   2.778451   6.293461   6.326071
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769383   0.000000
    38  C    2.195396   2.182803   0.000000
    39  H    2.523450   2.500286   1.099789   0.000000
    40  H    3.085906   2.488691   1.100462   1.777602   0.000000
    41  C    2.825201   3.505767   1.546742   2.181773   2.185015
    42  H    3.190263   3.802182   2.179752   3.088570   2.512842
    43  H    2.576699   3.768922   2.180147   2.557164   3.089614
    44  C    4.243027   4.780420   2.613934   2.854112   2.907819
    45  O    5.128614   5.916435   3.806358   4.037545   4.163652
    46  N    4.890539   5.018110   2.897057   2.870006   2.834155
    47  H    5.881518   6.010206   3.907768   3.798160   3.787175
    48  H    4.621869   4.424654   2.494869   2.369404   2.210369
    49  Zn   6.223824   7.325652   5.401757   5.739307   5.865479
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101091   0.000000
    43  H    1.098843   1.756102   0.000000
    44  C    1.518818   2.118845   2.118313   0.000000
    45  O    2.453452   2.777486   2.649933   1.293650   0.000000
    46  N    2.471012   3.109480   3.226767   1.340490   2.273136
    47  H    3.407040   3.975117   4.077204   2.053337   2.504366
    48  H    2.653160   3.323385   3.506125   2.058092   3.198002
    49  Zn   3.879170   3.855643   3.687332   3.188363   1.978821
                   46         47         48         49
    46  N    0.000000
    47  H    1.015248   0.000000
    48  H    1.013822   1.739735   0.000000
    49  Zn   4.243238   4.339293   5.168686   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.291694   -4.442447    1.168231
      2          6           0        3.298954   -3.805665   -0.247662
      3          6           0        2.075140   -2.978731   -0.524276
      4          6           0        1.895601   -1.621090   -0.733224
      5          7           0        0.781600   -3.520635   -0.576396
      6          6           0       -0.122070   -2.525946   -0.802391
      7          7           0        0.523933   -1.344418   -0.901031
      8          6           0       -4.275335   -1.579671    2.883873
      9          6           0       -4.899448   -0.483261    1.994572
     10          6           0       -3.951386    0.038617    0.948202
     11          6           0       -2.618750   -0.230080    0.683222
     12          7           0       -4.323404    0.981859   -0.023728
     13          6           0       -3.256800    1.257274   -0.826977
     14          7           0       -2.192755    0.531954   -0.425690
     15          1           0        3.228671   -3.676402    1.949719
     16          1           0        4.215038   -5.009980    1.323498
     17          1           0        2.454052   -5.139359    1.301986
     18          1           0        4.179953   -3.164302   -0.357749
     19          1           0        3.394258   -4.595555   -1.005661
     20          1           0        2.649261   -0.852486   -0.785778
     21          1           0        0.557162   -4.503788   -0.464913
     22          1           0       -1.185551   -2.681669   -0.891364
     23          1           0       -3.972220   -2.452415    2.292166
     24          1           0       -3.403406   -1.203951    3.433426
     25          1           0       -5.008087   -1.919364    3.622339
     26          1           0       -5.235796    0.351099    2.627015
     27          1           0       -5.798455   -0.880975    1.501855
     28          1           0       -1.955819   -0.892447    1.214620
     29          1           0       -5.246828    1.393250   -0.114031
     30          1           0       -3.282116    1.951471   -1.651753
     31          8           0       -0.402128    0.914773   -3.209084
     32          1           0        0.065188    1.698509   -3.558077
     33          1           0       -0.750084    0.354582   -3.929305
     34          6           0        3.983638    2.256347    3.053242
     35          1           0        3.219585    2.059826    3.816171
     36          1           0        4.429103    1.297637    2.757846
     37          1           0        4.770906    2.857456    3.519983
     38          6           0        3.388084    2.996987    1.836842
     39          1           0        4.190681    3.195144    1.111511
     40          1           0        2.994437    3.967080    2.175929
     41          6           0        2.264539    2.171877    1.166580
     42          1           0        1.444865    2.010576    1.883880
     43          1           0        2.639933    1.172080    0.907851
     44          6           0        1.641259    2.750135   -0.091970
     45          8           0        0.838853    2.049931   -0.826402
     46          7           0        1.923660    4.011307   -0.447792
     47          1           0        1.503223    4.422456   -1.275390
     48          1           0        2.558990    4.582453    0.098086
     49         30           0       -0.314423    0.483163   -1.188237
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978490      0.1572865      0.1206912
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.5795727197 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47298.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000045   -0.000020    0.000272 Ang=   0.03 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09219512     A.U. after    7 cycles
            NFock=  7  Conv=0.78D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47298.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000002735    0.000008727    0.000012393
      3        6           0.000011441   -0.000000784    0.000009392
      4        6          -0.000001987    0.000002168   -0.000004779
      5        7          -0.000009611    0.000000341   -0.000005982
      6        6           0.000004784   -0.000011742    0.000023848
      7        7          -0.000001659    0.000015178   -0.000034319
      8        6           0.000000000    0.000000000    0.000000000
      9        6           0.000000999   -0.000000132   -0.000000157
     10        6           0.000012996   -0.000004828    0.000000050
     11        6          -0.000004292    0.000009298   -0.000009866
     12        7          -0.000003348    0.000006765    0.000007038
     13        6          -0.000003677    0.000008358   -0.000003754
     14        7           0.000003803   -0.000021117    0.000004857
     15        1           0.000000353    0.000002772    0.000000087
     16        1           0.000000601    0.000000531    0.000001458
     17        1          -0.000000240   -0.000002284    0.000002569
     18        1           0.000000138    0.000003190   -0.000000092
     19        1          -0.000002492   -0.000003447   -0.000004319
     20        1           0.000003299   -0.000001779    0.000003657
     21        1          -0.000001887   -0.000001728    0.000002217
     22        1          -0.000003904    0.000000902   -0.000006893
     23        1           0.000000829   -0.000000236    0.000000383
     24        1          -0.000000178   -0.000000111   -0.000001658
     25        1          -0.000000592    0.000000036   -0.000001909
     26        1          -0.000000403    0.000002337   -0.000001427
     27        1          -0.000001383    0.000001060   -0.000001265
     28        1           0.000002285   -0.000006611    0.000003234
     29        1          -0.000000464   -0.000003547    0.000001185
     30        1          -0.000000338   -0.000002040    0.000003301
     31        8          -0.000000499    0.000029896   -0.000011315
     32        1           0.000006028   -0.000007150    0.000013761
     33        1          -0.000008766   -0.000009356   -0.000006514
     34        6           0.000000000    0.000000000    0.000000000
     35        1          -0.000001789    0.000000907    0.000001327
     36        1          -0.000001744    0.000003091   -0.000002049
     37        1           0.000007554    0.000006487   -0.000002766
     38        6           0.000023634   -0.000002802    0.000004842
     39        1          -0.000004706   -0.000006374    0.000012171
     40        1          -0.000013008   -0.000007167    0.000001972
     41        6          -0.000034069    0.000012612   -0.000003412
     42        1           0.000000857    0.000004684   -0.000005469
     43        1           0.000022248    0.000006322   -0.000001428
     44        6           0.000029846    0.000014941   -0.000000404
     45        8          -0.000019572   -0.000011242   -0.000001270
     46        7          -0.000001974   -0.000010443   -0.000000470
     47        1          -0.000005034   -0.000001061   -0.000000663
     48        1           0.000001918    0.000005226   -0.000002683
     49       30           0.000006400   -0.000008060    0.000021631
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000034319 RMS     0.000008682

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000024863 RMS     0.000004853
 Search for a local minimum.
 Step number 111 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105  106  107  108
                                                    109  110  111
 DE= -3.65D-07 DEPred=-6.13D-08 R= 5.96D+00
 Trust test= 5.96D+00 RLast= 1.34D-02 DXMaxT set to 6.31D-01
 ITU=  0  0  1  1  1  1  1  1  1  1  1  1  1 -1  1  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00047   0.00072   0.00128   0.00147   0.00183
     Eigenvalues ---    0.00233   0.00240   0.00255   0.00429   0.00467
     Eigenvalues ---    0.00613   0.00764   0.00899   0.01077   0.01347
     Eigenvalues ---    0.01524   0.01906   0.01927   0.02014   0.02039
     Eigenvalues ---    0.02188   0.02275   0.02309   0.02435   0.02917
     Eigenvalues ---    0.03040   0.03293   0.03737   0.03787   0.03900
     Eigenvalues ---    0.03997   0.04138   0.04211   0.04389   0.04532
     Eigenvalues ---    0.04849   0.04927   0.05298   0.05326   0.05351
     Eigenvalues ---    0.05382   0.05475   0.05507   0.05552   0.05589
     Eigenvalues ---    0.05884   0.06423   0.08564   0.09490   0.09550
     Eigenvalues ---    0.09599   0.10254   0.11217   0.11613   0.12755
     Eigenvalues ---    0.12976   0.13025   0.13140   0.13967   0.14198
     Eigenvalues ---    0.15357   0.15561   0.15723   0.15788   0.15916
     Eigenvalues ---    0.15945   0.15993   0.16000   0.16013   0.16015
     Eigenvalues ---    0.16028   0.16034   0.16064   0.16078   0.16093
     Eigenvalues ---    0.16143   0.16239   0.16374   0.16558   0.16642
     Eigenvalues ---    0.20318   0.21169   0.21993   0.22210   0.22948
     Eigenvalues ---    0.23240   0.23623   0.24062   0.24892   0.25142
     Eigenvalues ---    0.25424   0.26488   0.26869   0.27696   0.27982
     Eigenvalues ---    0.28672   0.31341   0.32190   0.32454   0.32570
     Eigenvalues ---    0.33002   0.33676   0.33803   0.33859   0.33938
     Eigenvalues ---    0.33987   0.34043   0.34096   0.34128   0.34153
     Eigenvalues ---    0.34187   0.34214   0.34305   0.34481   0.35473
     Eigenvalues ---    0.36235   0.36330   0.36440   0.36784   0.39062
     Eigenvalues ---    0.39375   0.40251   0.42721   0.43110   0.44912
     Eigenvalues ---    0.45142   0.45148   0.45313   0.45673   0.46782
     Eigenvalues ---    0.50702   0.51039   0.51521   0.51918   0.53435
     Eigenvalues ---    0.53888   0.56433   0.698821000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   111  110  109  108  107
 RFO step:  Lambda=-1.62405905D-08.
 DidBck=F Rises=F RFO-DIIS coefs:    1.43048   -0.23795   -0.42518    0.26653   -0.03387
 Iteration  1 RMS(Cart)=  0.00067204 RMS(Int)=  0.00000045
 Iteration  2 RMS(Cart)=  0.00000047 RMS(Int)=  0.00000015
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624   0.00000   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00000   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363   0.00001   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00000   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00000   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353   0.00000   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842   0.00001   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208   0.00002   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00001   0.00000   0.00000   0.00000   4.72043
    R1        2.93382  -0.00001  -0.00001  -0.00003  -0.00004   2.93378
    R2        2.07140   0.00000   0.00000  -0.00001  -0.00001   2.07140
    R3        2.06903   0.00000   0.00000   0.00000   0.00000   2.06903
    R4        2.07459   0.00000   0.00000  -0.00001  -0.00001   2.07458
    R5        2.83966   0.00000   0.00001   0.00000   0.00001   2.83967
    R6        2.06977   0.00000   0.00000  -0.00001  -0.00001   2.06976
    R7        2.07661   0.00000   0.00000   0.00000   0.00000   2.07662
    R8        2.61785   0.00000   0.00002  -0.00001   0.00000   2.61785
    R9        2.65210  -0.00001  -0.00002  -0.00001  -0.00003   2.65208
   R10        2.66323   0.00000   0.00001   0.00000   0.00001   2.66323
   R11        2.03663   0.00000   0.00001  -0.00001   0.00000   2.03663
   R12        2.57523   0.00000   0.00001   0.00000   0.00001   2.57524
   R13        1.91729   0.00000   0.00000  -0.00001   0.00000   1.91729
   R14        2.55152   0.00000   0.00001  -0.00002  -0.00001   2.55151
   R15        2.03806   0.00000   0.00000   0.00000  -0.00001   2.03806
   R16        3.83823   0.00000   0.00007  -0.00009  -0.00003   3.83820
   R17        2.91685   0.00000   0.00002  -0.00002   0.00000   2.91685
   R18        2.07326   0.00000   0.00001  -0.00001   0.00000   2.07326
   R19        2.07305   0.00000   0.00001  -0.00001   0.00000   2.07305
   R20        2.06806   0.00000   0.00000   0.00000  -0.00001   2.06805
   R21        2.84469   0.00000   0.00000  -0.00002  -0.00001   2.84468
   R22        2.07807   0.00000   0.00000  -0.00001  -0.00002   2.07806
   R23        2.07798   0.00000   0.00001  -0.00001   0.00000   2.07798
   R24        2.61734   0.00000   0.00000   0.00001   0.00001   2.61735
   R25        2.65421  -0.00001   0.00000  -0.00002  -0.00002   2.65419
   R26        2.66703   0.00000  -0.00001  -0.00001  -0.00002   2.66701
   R27        2.03581   0.00000   0.00000  -0.00001  -0.00001   2.03581
   R28        2.57635   0.00000   0.00000   0.00001   0.00001   2.57636
   R29        1.91796   0.00000   0.00000   0.00000   0.00000   1.91796
   R30        2.54890   0.00000   0.00001  -0.00002  -0.00001   2.54889
   R31        2.03776   0.00000   0.00000  -0.00001  -0.00001   2.03775
   R32        3.83199   0.00000   0.00003  -0.00004   0.00000   3.83199
   R33        1.84616   0.00000  -0.00001   0.00000  -0.00001   1.84615
   R34        1.84537   0.00000   0.00001  -0.00001   0.00000   1.84537
   R35        3.90849   0.00000   0.00014  -0.00008   0.00007   3.90856
   R36        2.07393   0.00000   0.00001  -0.00002  -0.00001   2.07393
   R37        2.07425   0.00000   0.00001   0.00000   0.00001   2.07426
   R38        2.06920  -0.00001  -0.00002  -0.00001  -0.00003   2.06917
   R39        2.91708  -0.00001   0.00004  -0.00007  -0.00002   2.91705
   R40        2.07830   0.00000   0.00001  -0.00001  -0.00001   2.07829
   R41        2.07957   0.00000   0.00000   0.00001   0.00000   2.07957
   R42        2.92292   0.00002   0.00002   0.00004   0.00006   2.92298
   R43        2.08076   0.00000   0.00000   0.00001   0.00001   2.08077
   R44        2.07651  -0.00001   0.00001  -0.00001   0.00000   2.07651
   R45        2.87015   0.00000   0.00003  -0.00001   0.00001   2.87016
   R46        2.44464  -0.00001  -0.00005   0.00001  -0.00005   2.44460
   R47        2.53316   0.00001   0.00002   0.00000   0.00002   2.53318
   R48        3.73943   0.00000   0.00005  -0.00002   0.00003   3.73946
   R49        1.91854   0.00000   0.00000   0.00000   0.00000   1.91854
   R50        1.91585  -0.00001   0.00000  -0.00001  -0.00002   1.91583
    A1        1.94317   0.00000  -0.00001   0.00001   0.00000   1.94317
    A2        1.91558   0.00000   0.00002   0.00000   0.00001   1.91560
    A3        1.95526   0.00000   0.00001   0.00002   0.00003   1.95528
    A4        1.88561   0.00000  -0.00001   0.00000  -0.00001   1.88560
    A5        1.88905   0.00000  -0.00001  -0.00002  -0.00003   1.88902
    A6        1.87248   0.00000   0.00001  -0.00001   0.00000   1.87248
    A7        1.97120   0.00000   0.00003   0.00002   0.00005   1.97125
    A8        1.91305   0.00000   0.00000  -0.00002  -0.00001   1.91303
    A9        1.91204   0.00000   0.00000   0.00004   0.00004   1.91208
   A10        1.89056   0.00000   0.00004  -0.00004   0.00000   1.89056
   A11        1.91688   0.00000  -0.00005   0.00002  -0.00003   1.91685
   A12        1.85649   0.00000  -0.00003  -0.00002  -0.00005   1.85644
   A13        2.30855   0.00000   0.00001   0.00001   0.00002   2.30857
   A14        2.14718   0.00000  -0.00002   0.00000  -0.00001   2.14717
   A15        1.82695   0.00000   0.00001  -0.00001   0.00000   1.82695
   A16        1.91399   0.00000   0.00000   0.00000   0.00000   1.91398
   A17        2.23400   0.00000   0.00002   0.00000   0.00003   2.23403
   A18        2.13507   0.00000  -0.00002   0.00000  -0.00002   2.13505
   A19        1.91295   0.00000   0.00000   0.00001   0.00001   1.91296
   A20        2.18215   0.00000  -0.00002   0.00000  -0.00002   2.18212
   A21        2.18809   0.00000   0.00002  -0.00001   0.00001   2.18810
   A22        1.91089   0.00000   0.00001  -0.00001  -0.00001   1.91088
   A23        2.16781   0.00000   0.00000   0.00001   0.00001   2.16782
   A24        2.20447   0.00000   0.00000   0.00000   0.00000   2.20447
   A25        1.85999   0.00000  -0.00001   0.00001   0.00000   1.85999
   A26        2.20833   0.00000  -0.00001  -0.00007  -0.00009   2.20824
   A27        2.21459   0.00001   0.00001   0.00006   0.00007   2.21466
   A28        1.94554   0.00000  -0.00001   0.00000  -0.00001   1.94553
   A29        1.94628   0.00000   0.00000   0.00001   0.00000   1.94628
   A30        1.91615   0.00000   0.00001  -0.00002   0.00000   1.91614
   A31        1.89973   0.00000  -0.00001   0.00001   0.00000   1.89973
   A32        1.87759   0.00000   0.00000   0.00000  -0.00001   1.87758
   A33        1.87597   0.00000   0.00001   0.00001   0.00002   1.87599
   A34        1.97370   0.00000   0.00000  -0.00002  -0.00002   1.97367
   A35        1.90844   0.00000   0.00001   0.00000   0.00002   1.90846
   A36        1.90903   0.00000  -0.00002   0.00001   0.00000   1.90903
   A37        1.90642   0.00000   0.00003   0.00000   0.00003   1.90645
   A38        1.90586   0.00000  -0.00002   0.00000  -0.00002   1.90583
   A39        1.85674   0.00000   0.00000   0.00001   0.00001   1.85675
   A40        2.30729   0.00000  -0.00002  -0.00001  -0.00002   2.30727
   A41        2.14958   0.00001   0.00002   0.00000   0.00003   2.14961
   A42        1.82631   0.00000  -0.00001   0.00000   0.00000   1.82630
   A43        1.91345   0.00000   0.00000   0.00001   0.00001   1.91346
   A44        2.23570   0.00000  -0.00001   0.00000  -0.00001   2.23569
   A45        2.13389   0.00000   0.00000   0.00000   0.00000   2.13389
   A46        1.91362   0.00000   0.00001  -0.00001   0.00000   1.91362
   A47        2.18311   0.00000   0.00000   0.00001   0.00001   2.18311
   A48        2.18645   0.00000  -0.00001   0.00001  -0.00001   2.18645
   A49        1.91055   0.00000  -0.00002   0.00002   0.00000   1.91055
   A50        2.16799   0.00000   0.00000  -0.00001   0.00000   2.16798
   A51        2.20465   0.00000   0.00001  -0.00001   0.00000   2.20465
   A52        1.86084   0.00000   0.00001  -0.00001  -0.00001   1.86084
   A53        2.16768   0.00000   0.00014  -0.00005   0.00008   2.16776
   A54        2.25465   0.00000  -0.00014   0.00007  -0.00007   2.25458
   A55        1.94677   0.00000   0.00001   0.00001   0.00001   1.94679
   A56        2.08997  -0.00002   0.00034  -0.00019   0.00015   2.09012
   A57        2.23447   0.00002  -0.00039   0.00017  -0.00022   2.23425
   A58        1.88938   0.00000  -0.00001   0.00000  -0.00002   1.88936
   A59        1.87814   0.00000   0.00000   0.00001   0.00001   1.87816
   A60        1.94455   0.00000   0.00004   0.00000   0.00004   1.94459
   A61        1.87801   0.00000   0.00005  -0.00003   0.00002   1.87803
   A62        1.94290   0.00000  -0.00003   0.00000  -0.00003   1.94287
   A63        1.92825   0.00000  -0.00004   0.00001  -0.00003   1.92822
   A64        1.90138  -0.00001  -0.00008  -0.00005  -0.00014   1.90125
   A65        1.89458   0.00000  -0.00003   0.00001  -0.00002   1.89456
   A66        1.94526   0.00001   0.00003   0.00001   0.00004   1.94530
   A67        1.88119   0.00000  -0.00002  -0.00002  -0.00004   1.88115
   A68        1.91817   0.00001   0.00004   0.00003   0.00008   1.91824
   A69        1.92191   0.00001   0.00006   0.00002   0.00008   1.92198
   A70        1.91409   0.00000   0.00002  -0.00002   0.00000   1.91410
   A71        1.91691   0.00002   0.00011   0.00008   0.00019   1.91710
   A72        2.04213   0.00000   0.00008  -0.00010  -0.00001   2.04211
   A73        1.84877  -0.00001  -0.00005  -0.00004  -0.00009   1.84869
   A74        1.86512   0.00000  -0.00008   0.00002  -0.00006   1.86506
   A75        1.86659  -0.00001  -0.00010   0.00006  -0.00004   1.86655
   A76        2.11636   0.00000  -0.00004  -0.00002  -0.00005   2.11631
   A77        2.08484   0.00000   0.00000  -0.00001  -0.00001   2.08483
   A78        2.08198   0.00001   0.00004   0.00003   0.00007   2.08205
   A79        2.10615   0.00000   0.00001   0.00003   0.00003   2.10619
   A80        2.11662   0.00000  -0.00001  -0.00002  -0.00003   2.11658
   A81        2.06041   0.00000   0.00001  -0.00001   0.00000   2.06041
   A82        1.92923   0.00000  -0.00001   0.00003   0.00001   1.92925
   A83        1.92137  -0.00001  -0.00020  -0.00005  -0.00025   1.92111
   A84        2.03310   0.00000   0.00022   0.00009   0.00030   2.03341
   A85        1.89982   0.00000   0.00002   0.00007   0.00008   1.89990
   A86        2.03985   0.00000  -0.00009  -0.00011  -0.00021   2.03964
   A87        1.60895   0.00000   0.00005  -0.00002   0.00003   1.60898
   A88        2.86738  -0.00001  -0.00003  -0.00004  -0.00007   2.86731
   A89        3.61613   0.00000   0.00000   0.00003   0.00003   3.61617
    D1       -1.02948   0.00000  -0.00027   0.00013  -0.00015  -1.02963
    D2        1.08017   0.00000  -0.00020   0.00007  -0.00013   1.08004
    D3        3.11103   0.00000  -0.00024   0.00006  -0.00017   3.11086
    D4       -3.11637   0.00000  -0.00026   0.00012  -0.00015  -3.11651
    D5       -1.00672   0.00000  -0.00019   0.00007  -0.00013  -1.00684
    D6        1.02414   0.00000  -0.00023   0.00005  -0.00017   1.02397
    D7        1.08866   0.00000  -0.00029   0.00012  -0.00017   1.08849
    D8       -3.08487   0.00000  -0.00022   0.00007  -0.00015  -3.08502
    D9       -1.05401   0.00000  -0.00025   0.00006  -0.00020  -1.05421
   D10        1.98898   0.00000  -0.00023   0.00019  -0.00004   1.98895
   D11       -1.11301   0.00000  -0.00033   0.00007  -0.00026  -1.11328
   D12       -0.13341   0.00000  -0.00028   0.00023  -0.00005  -0.13346
   D13        3.04778   0.00000  -0.00038   0.00011  -0.00028   3.04750
   D14       -2.15423   0.00000  -0.00024   0.00027   0.00003  -2.15420
   D15        1.02696   0.00000  -0.00034   0.00014  -0.00020   1.02676
   D16       -3.10185   0.00000  -0.00011  -0.00008  -0.00019  -3.10204
   D17        0.05656   0.00000  -0.00022  -0.00010  -0.00033   0.05623
   D18        0.00543   0.00000  -0.00002   0.00003   0.00000   0.00543
   D19       -3.11935   0.00000  -0.00013   0.00000  -0.00013  -3.11948
   D20        3.10843   0.00000   0.00009   0.00003   0.00012   3.10855
   D21       -0.03579   0.00000   0.00003   0.00012   0.00015  -0.03565
   D22       -0.00287   0.00000   0.00001  -0.00007  -0.00006  -0.00293
   D23        3.13609   0.00000  -0.00005   0.00002  -0.00003   3.13606
   D24       -0.00606   0.00000   0.00003   0.00002   0.00005  -0.00601
   D25        3.11137   0.00000  -0.00062   0.00004  -0.00058   3.11079
   D26        3.11985   0.00000   0.00013   0.00005   0.00018   3.12003
   D27       -0.04591   0.00000  -0.00051   0.00006  -0.00045  -0.04636
   D28       -0.00084   0.00000   0.00001   0.00009   0.00010  -0.00074
   D29        3.13483   0.00000  -0.00008  -0.00001  -0.00009   3.13474
   D30       -3.13979   0.00000   0.00007   0.00000   0.00006  -3.13972
   D31       -0.00411   0.00000  -0.00002  -0.00010  -0.00012  -0.00423
   D32        0.00416   0.00000  -0.00002  -0.00007  -0.00009   0.00407
   D33       -3.11316   0.00000   0.00063  -0.00008   0.00054  -3.11261
   D34       -3.13136   0.00000   0.00007   0.00003   0.00010  -3.13126
   D35        0.03451   0.00001   0.00072   0.00002   0.00073   0.03524
   D36       -2.62066   0.00000   0.00004   0.00002   0.00006  -2.62060
   D37        1.56306   0.00000   0.00016  -0.00004   0.00012   1.56318
   D38       -0.23736   0.00001   0.00012  -0.00003   0.00008  -0.23727
   D39        0.49197  -0.00001  -0.00073   0.00004  -0.00069   0.49128
   D40       -1.60749  -0.00001  -0.00062  -0.00002  -0.00064  -1.60813
   D41        2.87527   0.00000  -0.00066  -0.00001  -0.00067   2.87460
   D42       -1.06253   0.00000  -0.00007   0.00001  -0.00006  -1.06259
   D43        3.09233   0.00000  -0.00011   0.00002  -0.00009   3.09223
   D44        1.06549   0.00000  -0.00011   0.00000  -0.00011   1.06538
   D45        1.06470   0.00000  -0.00009   0.00002  -0.00007   1.06463
   D46       -1.06363   0.00000  -0.00013   0.00003  -0.00010  -1.06373
   D47       -3.09046   0.00000  -0.00013   0.00001  -0.00012  -3.09058
   D48       -3.14129   0.00000  -0.00007   0.00002  -0.00005  -3.14133
   D49        1.01357   0.00000  -0.00011   0.00003  -0.00008   1.01349
   D50       -1.01326   0.00000  -0.00011   0.00001  -0.00010  -1.01335
   D51       -0.06690   0.00000  -0.00017   0.00046   0.00028  -0.06662
   D52        3.07400   0.00000  -0.00037   0.00042   0.00005   3.07405
   D53        2.06256   0.00000  -0.00014   0.00045   0.00031   2.06287
   D54       -1.07972   0.00000  -0.00033   0.00041   0.00007  -1.07965
   D55       -2.19671   0.00000  -0.00014   0.00046   0.00032  -2.19638
   D56        0.94419   0.00000  -0.00033   0.00042   0.00009   0.94428
   D57        3.13971   0.00000  -0.00012  -0.00009  -0.00021   3.13950
   D58       -0.01969   0.00000  -0.00029  -0.00007  -0.00036  -0.02004
   D59       -0.00128   0.00000   0.00005  -0.00006  -0.00001  -0.00129
   D60        3.12251   0.00000  -0.00012  -0.00003  -0.00015   3.12235
   D61       -3.14091   0.00000   0.00014   0.00007   0.00021  -3.14069
   D62       -0.00142   0.00000   0.00024   0.00006   0.00030  -0.00111
   D63        0.00016   0.00000  -0.00001   0.00004   0.00003   0.00019
   D64        3.13965   0.00000   0.00009   0.00003   0.00012   3.13977
   D65        0.00195   0.00000  -0.00007   0.00005  -0.00002   0.00193
   D66        3.13813   0.00001   0.00056   0.00020   0.00076   3.13889
   D67       -3.12307   0.00000   0.00009   0.00003   0.00012  -3.12295
   D68        0.01311   0.00001   0.00072   0.00018   0.00089   0.01400
   D69        0.00107   0.00000  -0.00004  -0.00001  -0.00004   0.00103
   D70       -3.14134   0.00000   0.00010  -0.00004   0.00006  -3.14129
   D71       -3.13841   0.00000  -0.00013   0.00000  -0.00013  -3.13854
   D72        0.00236   0.00000   0.00000  -0.00004  -0.00003   0.00233
   D73       -0.00183   0.00000   0.00006  -0.00003   0.00004  -0.00179
   D74       -3.13764   0.00000  -0.00061  -0.00018  -0.00079  -3.13843
   D75        3.14061   0.00000  -0.00008   0.00001  -0.00007   3.14055
   D76        0.00479  -0.00001  -0.00075  -0.00015  -0.00090   0.00390
   D77        0.52676   0.00000   0.00033  -0.00010   0.00023   0.52699
   D78        2.63908  -0.00001   0.00008  -0.00011  -0.00002   2.63905
   D79       -1.85332  -0.00001   0.00011  -0.00014  -0.00004  -1.85336
   D80       -2.62152   0.00000   0.00111   0.00008   0.00119  -2.62033
   D81       -0.50921   0.00000   0.00086   0.00007   0.00094  -0.50827
   D82        1.28158   0.00000   0.00088   0.00004   0.00092   1.28250
   D83       -2.08988   0.00000  -0.00197  -0.00048  -0.00245  -2.09233
   D84        2.07618   0.00000  -0.00184  -0.00053  -0.00237   2.07381
   D85       -0.00791  -0.00001  -0.00176  -0.00041  -0.00217  -0.01008
   D86        0.87121   0.00000  -0.00230  -0.00058  -0.00288   0.86834
   D87       -1.24592   0.00000  -0.00217  -0.00062  -0.00279  -1.24871
   D88        2.95319   0.00000  -0.00209  -0.00050  -0.00260   2.95059
   D89        3.11690   0.00000   0.00013   0.00013   0.00026   3.11716
   D90        1.07285   0.00001   0.00022   0.00018   0.00040   1.07324
   D91       -1.04678   0.00000   0.00014   0.00015   0.00029  -1.04649
   D92       -1.05538  -0.00001   0.00011   0.00013   0.00025  -1.05513
   D93       -3.09943   0.00001   0.00020   0.00018   0.00039  -3.09905
   D94        1.06412   0.00000   0.00013   0.00015   0.00028   1.06440
   D95        1.03014   0.00000   0.00013   0.00011   0.00024   1.03038
   D96       -1.01391   0.00001   0.00022   0.00016   0.00037  -1.01353
   D97       -3.13354   0.00000   0.00014   0.00012   0.00027  -3.13327
   D98        1.07161   0.00001   0.00012   0.00023   0.00035   1.07197
   D99       -0.95333   0.00000   0.00011   0.00024   0.00035  -0.95298
   D100      -3.08460   0.00000   0.00009   0.00017   0.00026  -3.08434
   D101      -3.10186   0.00000   0.00006   0.00020   0.00026  -3.10160
   D102       1.15639   0.00000   0.00005   0.00021   0.00026   1.15664
   D103      -0.97488   0.00000   0.00003   0.00014   0.00016  -0.97472
   D104      -1.03205   0.00000   0.00010   0.00020   0.00030  -1.03175
   D105      -3.05699   0.00000   0.00009   0.00021   0.00030  -3.05669
   D106       1.09492   0.00000   0.00007   0.00014   0.00021   1.09513
   D107       2.96431   0.00000   0.00068  -0.00058   0.00010   2.96441
   D108      -0.18092   0.00001   0.00088  -0.00057   0.00030  -0.18061
   D109      -1.16662   0.00000   0.00070  -0.00065   0.00005  -1.16657
   D110       1.97134   0.00001   0.00090  -0.00065   0.00025   1.97159
   D111       0.80713  -0.00001   0.00056  -0.00066  -0.00010   0.80703
   D112      -2.33809  -0.00001   0.00076  -0.00066   0.00010  -2.33800
   D113      -0.65590   0.00000  -0.00005   0.00002  -0.00003  -0.65593
   D114       1.53134   0.00000   0.00005   0.00003   0.00008   1.53141
   D115      -2.69574   0.00001   0.00004   0.00005   0.00009  -2.69565
   D116       2.56542   0.00000  -0.00020   0.00003  -0.00017   2.56526
   D117      -1.53052   0.00000  -0.00010   0.00004  -0.00006  -1.53058
   D118       0.52558   0.00000  -0.00011   0.00006  -0.00005   0.52554
   D119      -3.12063  -0.00001  -0.00022  -0.00007  -0.00029  -3.12092
   D120       0.01940   0.00000  -0.00018   0.00003  -0.00015   0.01925
   D121       0.01740   0.00000  -0.00003  -0.00007  -0.00009   0.01731
   D122      -3.12575   0.00000   0.00001   0.00004   0.00005  -3.12570
         Item               Value     Threshold  Converged?
 Maximum Force            0.000025     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.003951     0.001800     NO 
 RMS     Displacement     0.000672     0.001200     YES
 Predicted change in Energy=-6.521213D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.054585    2.929031    0.322006
      3          6           0       -2.698617    2.506849   -0.169097
      4          6           0       -2.210668    1.295724   -0.631876
      5          7           0       -1.591679    3.369191   -0.194369
      6          6           0       -0.497549    2.695544   -0.648451
      7          7           0       -0.837491    1.418298   -0.924366
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.894880    1.551149    1.454821
     10          6           0        4.004569    0.974885    0.386498
     11          6           0        2.627107    0.923962    0.251042
     12          7           0        4.498071    0.331987   -0.760611
     13          6           0        3.457115   -0.079889   -1.538743
     14          7           0        2.292925    0.266400   -0.952187
     15          1           0       -3.732874    2.468754    2.451486
     16          1           0       -5.076573    3.581396    2.135303
     17          1           0       -3.413816    4.168108    2.039009
     18          1           0       -4.755883    2.106248    0.146445
     19          1           0       -4.418597    3.778380   -0.272701
     20          1           0       -2.751850    0.375728   -0.781028
     21          1           0       -1.607564    4.345377    0.081662
     22          1           0        0.479583    3.136237   -0.767404
     23          1           0        3.543025    3.133260    2.158572
     24          1           0        3.421345    1.611997    3.083570
     25          1           0        4.808751    2.683050    3.308243
     26          1           0        5.490573    0.743518    1.904415
     27          1           0        5.611871    2.244952    0.992518
     28          1           0        1.878208    1.294411    0.931116
     29          1           0        5.480548    0.197160   -0.976639
     30          1           0        3.569802   -0.600540   -2.476304
     31          8           0        0.380263   -0.116957   -3.653255
     32          1           0        0.090612   -0.929263   -4.112244
     33          1           0        0.501685    0.623878   -4.277775
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.113370   -3.287271    3.239528
     36          1           0       -3.575095   -2.708965    2.407170
     37          1           0       -3.439681   -4.405406    2.891412
     38          6           0       -2.243482   -3.904639    1.135628
     39          1           0       -3.041072   -4.186675    0.432895
     40          1           0       -1.589255   -4.779243    1.270068
     41          6           0       -1.433639   -2.717177    0.564144
     42          1           0       -0.611127   -2.464673    1.251258
     43          1           0       -2.069333   -1.822330    0.513201
     44          6           0       -0.817397   -2.901321   -0.811780
     45          8           0       -0.292416   -1.906518   -1.450707
     46          7           0       -0.813098   -4.117938   -1.374598
     47          1           0       -0.390255   -4.265656   -2.285700
     48          1           0       -1.228303   -4.915725   -0.906665
     49         30           0        0.393754   -0.055384   -1.585896
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552491   0.000000
     3  C    2.546997   1.502687   0.000000
     4  C    3.677615   2.641516   1.385309   0.000000
     5  N    3.192960   2.554660   1.403418   2.207673   0.000000
     6  C    4.383088   3.694429   2.260550   2.212362   1.362759
     7  N    4.641250   3.766358   2.284550   1.409323   2.215328
     8  C    8.270360   8.492818   7.341510   7.153072   6.427045
     9  C    9.135196   9.125500   7.823788   7.410018   6.935457
    10  C    8.519967   8.292937   6.898427   6.306282   6.114581
    11  C    7.274143   6.976413   5.571839   4.931716   4.896498
    12  N    9.424973   9.003589   7.541368   6.778831   6.828638
    13  C    8.907666   8.303109   6.816170   5.902414   6.260496
    14  N    7.573836   7.000289   5.527054   4.630816   5.029090
    15  H    1.096135   2.202280   2.817551   3.633212   3.520803
    16  H    1.094881   2.181304   3.481319   4.592927   4.197248
    17  H    1.097823   2.212238   2.854299   4.102655   2.991058
    18  H    2.179708   1.095269   2.119527   2.782239   3.423940
    19  H    2.181699   1.098897   2.141462   3.341786   2.857453
    20  H    4.137415   3.071345   2.217876   1.077737   3.263584
    21  H    3.185852   2.837554   2.152548   3.189554   1.014587
    22  H    5.233560   4.667807   3.294701   3.262408   2.161658
    23  H    7.614313   7.819102   6.690929   6.653430   5.653069
    24  H    7.775267   8.077768   6.988171   6.754564   6.242037
    25  H    9.015231   9.356113   8.275477   8.168321   7.328342
    26  H    9.891128   9.919199   8.629694   8.126919   7.839474
    27  H    9.767923   9.713800   8.395364   8.045608   7.386728
    28  H    6.335947   6.183933   4.860844   4.377426   4.196611
    29  H   10.421190  10.003417   8.537302   7.776922   7.790386
    30  H    9.593944   8.855489   7.366964   6.357010   6.899774
    31  O    7.842355   6.689441   5.338841   4.223426   5.292038
    32  H    8.395151   7.192473   5.927485   4.728576   6.054466
    33  H    8.081243   6.872504   5.537937   4.593563   5.347254
    34  C    6.993275   6.936967   6.622192   5.808632   7.536848
    35  H    7.020333   7.136011   6.747819   6.000090   7.508148
    36  H    6.064129   6.030325   5.883033   5.209126   6.902602
    37  H    7.810988   7.795763   7.595733   6.813730   8.566301
    38  C    7.470231   7.116257   6.558707   5.492625   7.423095
    39  H    7.691143   7.188378   6.729259   5.646238   7.719151
    40  H    8.474952   8.148261   7.509262   6.395997   8.278982
    41  C    6.693616   6.229579   5.424782   4.258828   6.135486
    42  H    6.749955   6.466294   5.575935   4.499479   6.089769
    43  H    5.658282   5.152981   4.427563   3.324671   5.261244
    44  C    7.486424   6.764456   5.761973   4.425919   6.348230
    45  O    7.221216   6.378006   5.187498   3.821588   5.576699
    46  N    8.714953   7.940118   6.992583   5.640264   7.619463
    47  H    9.367902   8.484749   7.461593   6.080953   8.006745
    48  H    9.117654   8.428386   7.602660   6.294653   8.323414
    49  Zn   6.543462   5.686347   4.258535   3.085233   4.195951
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350203   0.000000
     8  C    5.632845   6.116725   0.000000
     9  C    5.900143   6.207919   1.543531   0.000000
    10  C    4.929590   5.035923   2.543716   1.505340   0.000000
    11  C    3.702846   3.691801   3.067263   2.642961   1.385042
    12  N    5.527676   5.447486   3.875272   2.559678   1.404536
    13  C    4.912740   4.589734   4.780755   3.699848   2.262478
    14  N    3.712107   3.335737   4.443947   3.770204   2.285553
    15  H    4.486466   4.569801   7.847781   8.733469   8.146401
    16  H    5.431527   5.657773   9.289170  10.198766   9.608296
    17  H    4.230307   4.793799   7.775060   8.730646   8.243780
    18  H    4.371789   4.119917   9.193055   9.754856   8.836466
    19  H    4.085136   4.338085   9.112484   9.730660   8.901902
    20  H    3.237436   2.184552   7.870720   8.053143   6.882681
    21  H    2.118289   3.189499   6.565685   7.209372   6.553562
    22  H    1.078493   2.170400   5.000801   5.190919   4.292838
    23  H    4.939355   5.624458   1.097121   2.196783   2.830522
    24  H    5.519039   5.851389   1.097010   2.197233   2.832006
    25  H    6.619095   7.169005   1.094367   2.173429   3.478668
    26  H    6.795965   6.964317   2.171718   1.099660   2.136776
    27  H    6.341989   6.778795   2.172104   1.099619   2.136294
    28  H    3.178432   3.291380   2.939088   3.072538   2.218134
    29  H    6.487470   6.435178   4.332392   2.843992   2.154417
    30  H    5.545139   5.090034   5.833250   4.673258   3.296456
    31  O    4.208272   3.359578   7.638545   7.018317   5.536001
    32  H    5.048071   4.066323   8.430624   7.760519   6.259674
    33  H    4.296773   3.697275   7.911856   7.281666   5.843702
    34  C    7.388918   6.370093   9.107928   9.356545   8.504000
    35  H    7.315827   6.411572   8.383580   8.701210   7.983416
    36  H    6.929417   5.968912   9.169221   9.528694   8.666324
    37  H    8.462285   7.432838  10.095688  10.344528   9.520451
    38  C    7.056460   5.878269   8.986945   8.990202   7.962982
    39  H    7.416451   6.173625   9.879857   9.846131   8.734123
    40  H    7.793906   6.617416   9.170977   9.063774   8.073509
    41  C    5.625318   4.435449   7.732455   7.685185   6.575483
    42  H    5.499967   4.456685   6.826891   6.817946   5.820912
    43  H    4.922512   3.753092   7.700445   7.795336   6.688254
    44  C    5.608375   4.321132   7.912427   7.588944   6.301761
    45  O    4.675967   3.410064   7.286584   6.877906   5.490162
    46  N    6.859329   5.554566   8.987998   8.527906   7.228293
    47  H    7.151951   5.861790   9.312208   8.703986   7.342914
    48  H    7.650627   6.346092   9.614367   9.213601   7.984642
    49  Zn   3.039873   2.031089   6.043658   5.664543   4.241436
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207800   0.000000
    13  C    2.213585   1.363349   0.000000
    14  N    1.411320   2.214424   1.348815   0.000000
    15  H    6.904904   9.090204   8.608917   7.262617   0.000000
    16  H    8.364155  10.517547   9.986363   8.650508   1.772984
    17  H    7.086188   9.227765   8.834901   7.532428   1.777566
    18  H    7.477786   9.466067   8.664433   7.367342   2.547778
    19  H    7.619971   9.571972   8.860922   7.605277   3.099441
    20  H    5.504444   7.250081   6.271599   5.048861   3.973955
    21  H    5.446761   7.354964   6.918068   5.737657   3.695230
    22  H    3.247038   4.900215   4.450183   3.399753   5.343368
    23  H    3.059179   4.157028   4.899168   4.411175   7.312051
    24  H    3.021162   4.192314   4.922350   4.401283   7.233009
    25  H    4.147341   4.709522   5.740560   5.506436   8.587161
    26  H    3.311440   2.873462   4.082681   4.314252   9.399346
    27  H    3.347180   2.823729   4.056494   4.325731   9.460599
    28  H    1.077304   3.263722   3.237569   2.185321   5.930839
    29  H    3.190230   1.014942   2.118253   3.188468  10.089565
    30  H    3.263617   2.162149   1.078331   2.169086   9.329135
    31  O    4.623349   5.052254   3.733571   3.331817   7.802029
    32  H    5.376479   5.678899   4.321769   4.033083   8.321546
    33  H    5.011752   5.331674   4.090496   3.794189   8.161986
    34  C    7.442224   8.950272   8.275374   7.295202   6.081214
    35  H    7.009826   8.532954   8.009336   7.043755   6.031220
    36  H    7.504289   9.190116   8.481406   7.387268   5.180311
    37  H    8.495860   9.939219   9.268342   8.334374   6.894459
    38  C    6.915238   8.184941   7.367345   6.506575   6.676070
    39  H    7.634129   8.870256   7.935960   7.085185   6.989136
    40  H    7.165380   8.203893   7.445750   6.743015   7.650118
    41  C    5.463111   6.799821   5.941119   5.008819   5.978497
    42  H    4.792645   6.162210   5.479224   4.554937   5.960248
    43  H    5.446778   7.028120   6.147210   5.053657   4.993768
    44  C    5.256138   6.221824   5.173045   4.441652   6.927238
    45  O    4.408081   5.332532   4.171726   3.413807   6.797563
    46  N    6.316524   6.956100   5.879413   5.389641   8.157727
    47  H    6.517029   6.881857   5.734182   5.432978   8.886299
    48  H    7.092702   7.768602   6.762985   6.265424   8.490028
    49  Zn   3.053085   4.204351   3.063822   2.027803   6.300856
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765861   0.000000
    18  H    2.496890   3.103902   0.000000
    19  H    2.504041   2.550584   1.756550   0.000000
    20  H    4.917889   4.772102   2.805541   3.822890   0.000000
    21  H    4.103064   2.669303   3.863911   2.889458   4.220396
    22  H    6.284484   4.909101   5.413511   4.964801   4.250029
    23  H    8.631271   7.034404   8.600889   8.349533   7.474670
    24  H    8.774528   7.371854   8.702761   8.799004   7.387273
    25  H    9.995122   8.451448  10.090188   9.958257   8.899919
    26  H   10.944013   9.541178  10.485102  10.589706   8.676659
    27  H   10.832122   9.287448  10.403144  10.225579   8.751645
    28  H    7.419525   6.122996   6.729484   6.875248   5.021240
    29  H   11.514775  10.196679  10.473321  10.550533   8.236657
    30  H   10.654357   9.586396   9.139068   9.372584   6.617427
    31  O    8.772815   8.072093   6.764641   7.044917   4.278148
    32  H    9.277807   8.723654   7.130167   7.565512   4.569419
    33  H    8.999525   8.233740   7.029450   7.085244   4.782709
    34  C    7.473240   7.752163   6.408651   7.986422   5.117972
    35  H    7.561644   7.662576   6.755744   8.220294   5.476320
    36  H    6.472788   6.888808   5.448983   7.069572   4.511948
    37  H    8.187803   8.615823   7.188106   8.828603   6.067880
    38  C    8.066379   8.207011   6.589492   8.108224   4.717367
    39  H    8.208799   8.515923   6.528669   8.114034   4.729987
    40  H    9.100017   9.163808   7.661596   9.144300   5.668540
    41  C    7.443893   7.314608   5.871730   7.197399   3.621219
    42  H    7.568137   7.243577   6.268408   7.469604   4.096432
    43  H    6.393353   6.326221   4.773446   6.124103   2.640514
    44  C    8.297681   8.052653   6.442486   7.607737   3.805536
    45  O    8.115715   7.669572   6.210936   7.122579   3.421393
    46  N    9.475039   9.331399   7.523272   8.750179   4.929920
    47  H   10.152983   9.948538   8.097852   9.218797   5.420665
    48  H    9.811412   9.796401   7.928491   9.282637   5.507853
    49  Zn   7.549700   6.743546   5.847429   6.291340   3.275437
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557169   0.000000
    23  H    5.684307   4.236275   0.000000
    24  H    6.463183   5.080086   1.784565   0.000000
    25  H    7.371788   5.963051   1.768190   1.767068   0.000000
    26  H    8.165743   6.162284   3.093284   2.535028   2.489457
    27  H    7.573749   5.498372   2.535527   3.093790   2.489882
    28  H    4.709625   2.869398   2.767604   2.667431   4.020838
    29  H    8.280642   5.804447   4.712136   4.767324   4.999117
    30  H    7.603316   5.141332   5.951812   5.985779   6.765940
    31  O    6.149267   4.349858   7.371859   7.590933   8.712864
    32  H    6.949424   5.278972   8.230820   8.326555   9.506486
    33  H    6.107633   4.316844   7.548068   7.980614   8.963185
    34  C    8.355764   8.164925   9.275472   8.166327   9.930526
    35  H    8.275583   8.002522   8.624761   7.393255   9.141401
    36  H    7.683938   7.790039   9.212005   8.250963  10.008728
    37  H    9.371636   9.253320  10.301783   9.127965  10.883777
    38  C    8.341343   7.785277   9.168539   8.143587   9.892012
    39  H    8.658766   8.213450   9.995486   9.078188  10.820373
    40  H    9.201703   8.431263   9.472985   8.321228  10.038648
    41  C    7.081152   6.300468   7.844553   6.975681   8.698274
    42  H    6.981234   6.052672   7.029727   6.019754   7.752762
    43  H    6.200005   5.720516   7.665748   6.967707   8.684397
    44  C    7.344198   6.175454   8.015762   7.315102   8.933831
    45  O    6.569928   5.147063   7.289504   6.836053   8.350667
    46  N    8.624359   7.393427   9.167278   8.404637   9.989376
    47  H    9.013109   7.605909   9.485052   8.826333  10.325037
    48  H    9.321408   8.232275   9.846188   8.952784  10.580778
    49  Zn   5.113974   3.296019   5.840069   5.809507   7.137494
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760845   0.000000
    28  H    3.781531   3.853250   0.000000
    29  H    2.932419   2.843990   4.221415   0.000000
    30  H    4.968556   4.929462   4.250040   2.556612   0.000000
    31  O    7.598906   7.384547   5.025162   5.768521   3.433981
    32  H    8.255784   8.162018   5.794455   6.336581   3.858643
    33  H    7.944986   7.517837   5.429271   5.989045   3.762691
    34  C    9.425171  10.389686   6.968638   9.797524   8.661771
    35  H    8.709176   9.763908   6.500251   9.358681   8.496335
    36  H    9.713842  10.532942   6.924180  10.094573   8.907488
    37  H   10.355435  11.391385   8.038073  10.757134   9.613649
    38  C    9.056048   9.977200   6.637791   8.997059   7.599829
    39  H    9.962988  10.795944   7.381723   9.686217   8.063961
    40  H    9.001513  10.063427   7.001961   8.932771   7.623171
    41  C    7.856045   8.628177   5.214963   7.659853   6.225665
    42  H    6.924583   7.808535   4.519955   7.011233   5.903379
    43  H    8.103779   8.704793   5.046960   7.956046   6.498443
    44  C    7.775156   8.430605   5.282815   7.020817   5.226064
    45  O    7.191835   7.620016   4.542095   6.162573   4.204064
    46  N    8.609411   9.347183   6.469387   7.641232   5.726750
    47  H    8.788232   9.442470   6.812355   7.489773   5.399210
    48  H    9.223476  10.083163   7.182871   8.435353   6.641266
    49  Zn   6.228810   6.258475   3.218835   5.129371   3.343248
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976940   0.000000
    33  H    0.976527   1.615125   0.000000
    34  C    7.762184   7.706147   8.646897   0.000000
    35  H    7.986210   8.029090   8.868226   1.097474   0.000000
    36  H    7.687140   7.688141   8.509787   1.097652   1.778734
    37  H    8.707206   8.578912   9.603400   1.094960   1.769325
    38  C    6.645598   6.468463   7.572868   1.543639   2.196467
    39  H    6.705577   6.409092   7.608084   2.166571   3.089781
    40  H    7.060809   6.827414   8.021490   2.162102   2.525758
    41  C    5.276157   5.233410   6.192924   2.553854   2.818638
    42  H    5.527103   5.622907   6.430218   2.806145   2.624237
    43  H    5.125248   5.182439   5.962174   2.753962   3.095295
    44  C    4.154642   3.950513   5.116651   3.952611   4.271019
    45  O    2.916546   2.861034   3.876314   4.998373   5.217342
    46  N    4.756495   4.298726   5.713310   4.424971   4.865272
    47  H    4.435720   3.833930   5.354574   5.438847   5.869796
    48  H    5.758421   5.282722   6.711515   4.021515   4.541599
    49  Zn   2.068320   2.690352   2.778356   6.293399   6.325778
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769390   0.000000
    38  C    2.195370   2.182759   0.000000
    39  H    2.523207   2.500208   1.099785   0.000000
    40  H    3.085874   2.488491   1.100463   1.777574   0.000000
    41  C    2.825358   3.505781   1.546773   2.181855   2.185099
    42  H    3.190755   3.802271   2.179783   3.088630   2.512831
    43  H    2.576929   3.769088   2.180311   2.557509   3.089767
    44  C    4.243059   4.780406   2.613956   2.854134   2.907997
    45  O    5.128657   5.916394   3.806347   4.037596   4.163767
    46  N    4.890358   5.018009   2.897020   2.869777   2.834431
    47  H    5.881286   6.010076   3.907718   3.797871   3.787460
    48  H    4.621550   4.424478   2.494763   2.368979   2.210674
    49  Zn   6.223972   7.325585   5.401709   5.739434   5.865466
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101095   0.000000
    43  H    1.098842   1.756046   0.000000
    44  C    1.518825   2.118805   2.118288   0.000000
    45  O    2.453402   2.777360   2.649803   1.293625   0.000000
    46  N    2.471016   3.109533   3.226721   1.340500   2.273166
    47  H    3.407058   3.975222   4.077130   2.053363   2.504460
    48  H    2.653121   3.323431   3.506058   2.058074   3.197999
    49  Zn   3.879069   3.855373   3.687153   3.188337   1.978838
                   46         47         48         49
    46  N    0.000000
    47  H    1.015245   0.000000
    48  H    1.013815   1.739727   0.000000
    49  Zn   4.243286   4.339445   5.168688   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.291041   -4.442837    1.168363
      2          6           0        3.297876   -3.806682   -0.247789
      3          6           0        2.074267   -2.979388   -0.524259
      4          6           0        1.895148   -1.621771   -0.733719
      5          7           0        0.780545   -3.520867   -0.575876
      6          6           0       -0.122854   -2.525956   -0.802003
      7          7           0        0.523533   -1.344700   -0.901334
      8          6           0       -4.275380   -1.578555    2.884174
      9          6           0       -4.899611   -0.482679    1.994298
     10          6           0       -3.951326    0.039292    0.948186
     11          6           0       -2.618536   -0.229149    0.683704
     12          7           0       -4.323277    0.982121   -0.024155
     13          6           0       -3.256498    1.257516   -0.827187
     14          7           0       -2.192388    0.532619   -0.425319
     15          1           0        3.228825   -3.676425    1.949550
     16          1           0        4.214173   -5.010777    1.323401
     17          1           0        2.453110   -5.139248    1.302899
     18          1           0        4.179075   -3.165722   -0.358561
     19          1           0        3.392552   -4.596908   -1.005519
     20          1           0        2.649033   -0.853412   -0.786644
     21          1           0        0.555821   -4.503904   -0.463965
     22          1           0       -1.186396   -2.681362   -0.890742
     23          1           0       -3.971692   -2.451355    2.292849
     24          1           0       -3.403806   -1.202309    3.433927
     25          1           0       -5.008272   -1.918321    3.622461
     26          1           0       -5.236626    0.351701    2.626345
     27          1           0       -5.798209   -0.880955    1.501286
     28          1           0       -1.955577   -0.891080    1.215604
     29          1           0       -5.246746    1.393328   -0.114822
     30          1           0       -3.281722    1.951471   -1.652164
     31          8           0       -0.401929    0.914633   -3.209081
     32          1           0        0.063906    1.699266   -3.558023
     33          1           0       -0.748212    0.353451   -3.929335
     34          6           0        3.984315    2.255933    3.052970
     35          1           0        3.220368    2.058776    3.815836
     36          1           0        4.430175    1.297519    2.757181
     37          1           0        4.771323    2.857199    3.519911
     38          6           0        3.388469    2.996785    1.836859
     39          1           0        4.191038    3.195256    1.111587
     40          1           0        2.994783    3.966751    2.176265
     41          6           0        2.264968    2.171667    1.166461
     42          1           0        1.445238    2.010317    1.883691
     43          1           0        2.640217    1.171840    0.907637
     44          6           0        1.641698    2.750046   -0.092047
     45          8           0        0.839286    2.049889   -0.826472
     46          7           0        1.924334    4.011171   -0.447886
     47          1           0        1.504129    4.422357   -1.275579
     48          1           0        2.559725    4.582194    0.098036
     49         30           0       -0.314192    0.483214   -1.188159
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978387      0.1572924      0.1206902
 Standard basis: LANL2DZ (5D, 7F)
 There are   263 symmetry adapted cartesian basis functions of A   symmetry.
 There are   261 symmetry adapted basis functions of A   symmetry.
   261 basis functions,   672 primitive gaussians,   263 cartesian basis functions
    86 alpha electrons       86 beta electrons
       nuclear repulsion energy      1914.5749386662 Hartrees.
 NAtoms=   49 NActive=   49 NUniq=   49 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47301.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 NBasis=   261 RedAO= T EigKep=  1.88D-03  NBF=   261
 NBsUse=   261 1.00D-06 EigRej= -1.00D+00 NBFU=   261
 Initial guess from the checkpoint file:  "crystal_H2Qmutation_Zn_high_de2_minus_glu.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000028   -0.000007    0.000088 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 SCF Done:  E(RB3LYP) =  -1039.09219524     A.U. after    7 cycles
            NFock=  7  Conv=0.27D-08     -V/T= 1.9595
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   13695 NPrTT=   94637 LenC2=   12331 LenP2D=   47301.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 Calling FoFJK, ICntrl=      2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000000000    0.000000000    0.000000000
      2        6           0.000000258    0.000003587    0.000003638
      3        6           0.000000077   -0.000002218   -0.000000686
      4        6          -0.000000908   -0.000000143    0.000000392
      5        7           0.000001029    0.000001730   -0.000000101
      6        6          -0.000000833   -0.000000682    0.000007641
      7        7          -0.000003434    0.000002532   -0.000012989
      8        6           0.000000000    0.000000000    0.000000000
      9        6          -0.000000788   -0.000000917    0.000000892
     10        6           0.000005139    0.000000692   -0.000003154
     11        6          -0.000004545    0.000005884   -0.000001184
     12        7          -0.000003389    0.000002690    0.000001249
     13        6           0.000000808   -0.000001523    0.000002380
     14        7           0.000007507   -0.000009106   -0.000004427
     15        1           0.000000645   -0.000000414    0.000000919
     16        1           0.000000147    0.000000175    0.000000568
     17        1           0.000000395    0.000000818    0.000001112
     18        1          -0.000001152   -0.000001519    0.000000036
     19        1          -0.000000076   -0.000001100   -0.000001274
     20        1          -0.000000304   -0.000000821   -0.000001477
     21        1           0.000000372    0.000000409    0.000001814
     22        1          -0.000000365    0.000000923   -0.000002760
     23        1          -0.000000563    0.000000697   -0.000000453
     24        1           0.000000280   -0.000000599   -0.000000069
     25        1           0.000000196    0.000000414    0.000000877
     26        1           0.000001187   -0.000000640    0.000001263
     27        1           0.000000032    0.000000411   -0.000000266
     28        1           0.000000025   -0.000000335    0.000001628
     29        1           0.000000212   -0.000000814   -0.000000332
     30        1           0.000000407    0.000000092   -0.000000755
     31        8          -0.000000077    0.000033507   -0.000002302
     32        1           0.000000331   -0.000008041    0.000012203
     33        1          -0.000004490   -0.000010379   -0.000010443
     34        6           0.000000000    0.000000000    0.000000000
     35        1           0.000001248   -0.000000952    0.000002658
     36        1           0.000000677   -0.000001666    0.000000440
     37        1           0.000000817    0.000000402    0.000002963
     38        6           0.000016189    0.000007857    0.000004236
     39        1          -0.000001906   -0.000001177   -0.000000057
     40        1          -0.000003116    0.000002153   -0.000004093
     41        6          -0.000011595   -0.000007642    0.000004059
     42        1          -0.000001309   -0.000000687    0.000000489
     43        1           0.000005759   -0.000004793   -0.000000302
     44        6          -0.000005718   -0.000000783    0.000003318
     45        8           0.000001915    0.000002685   -0.000014388
     46        7           0.000002592    0.000005691    0.000000122
     47        1          -0.000000124   -0.000000874    0.000000543
     48        1           0.000000098   -0.000000830   -0.000000541
     49       30           0.000006008   -0.000016573    0.000013406
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000033507 RMS     0.000004979

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000027336 RMS     0.000003191
 Search for a local minimum.
 Step number 112 out of a maximum of  280
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points   99  100  101  102  103
                                                    104  105  106  107  108
                                                    109  110  111  112
 DE= -1.16D-07 DEPred=-6.52D-08 R= 1.78D+00
 Trust test= 1.78D+00 RLast= 7.19D-03 DXMaxT set to 6.31D-01
 ITU=  0  0  0  1  1  1  1  1  1  1  1  1  1  1 -1  1  0  0  0  0
 ITU=  0  0  0  0  0  0  0  0 -1  0  0  0  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0  0  0  0 -1  1  0 -1  1  0  0  0  0  0  0  0  0
 ITU=  0  0  0  0 -1  0  1  1  0  0 -1 -1  1  1  1  1  1  1  1  1
 ITU=  1  1  1  1  1 -1  1  1 -1  0  1  1  1  1  1  1  1  1  1  1
     Eigenvalues ---    0.00046   0.00073   0.00129   0.00149   0.00178
     Eigenvalues ---    0.00229   0.00240   0.00254   0.00415   0.00470
     Eigenvalues ---    0.00602   0.00747   0.00887   0.01036   0.01308
     Eigenvalues ---    0.01509   0.01900   0.01931   0.01974   0.02039
     Eigenvalues ---    0.02191   0.02275   0.02296   0.02435   0.02932
     Eigenvalues ---    0.02955   0.03269   0.03739   0.03795   0.03894
     Eigenvalues ---    0.03994   0.04143   0.04221   0.04395   0.04527
     Eigenvalues ---    0.04755   0.04895   0.05297   0.05325   0.05354
     Eigenvalues ---    0.05383   0.05477   0.05507   0.05551   0.05590
     Eigenvalues ---    0.05883   0.06421   0.08454   0.09492   0.09522
     Eigenvalues ---    0.09596   0.09682   0.11198   0.11603   0.12777
     Eigenvalues ---    0.12817   0.13022   0.13138   0.13583   0.14129
     Eigenvalues ---    0.15324   0.15616   0.15767   0.15795   0.15917
     Eigenvalues ---    0.15949   0.15994   0.15998   0.16014   0.16020
     Eigenvalues ---    0.16034   0.16041   0.16066   0.16080   0.16108
     Eigenvalues ---    0.16146   0.16244   0.16369   0.16508   0.16632
     Eigenvalues ---    0.20421   0.21178   0.22032   0.22202   0.23043
     Eigenvalues ---    0.23285   0.23645   0.24030   0.24900   0.25152
     Eigenvalues ---    0.25515   0.26492   0.27183   0.27679   0.27997
     Eigenvalues ---    0.29070   0.31367   0.32212   0.32445   0.32610
     Eigenvalues ---    0.32984   0.33679   0.33822   0.33859   0.33941
     Eigenvalues ---    0.33987   0.34065   0.34077   0.34139   0.34151
     Eigenvalues ---    0.34185   0.34211   0.34324   0.34470   0.35465
     Eigenvalues ---    0.36232   0.36318   0.36443   0.36736   0.38963
     Eigenvalues ---    0.39421   0.40251   0.42719   0.43143   0.44919
     Eigenvalues ---    0.45147   0.45154   0.45303   0.45604   0.46813
     Eigenvalues ---    0.50725   0.50997   0.51524   0.51917   0.53442
     Eigenvalues ---    0.53887   0.56551   0.701271000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
     Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
 En-DIIS/RFO-DIIS IScMMF=        0 using points:   112  111  110  109  108
 RFO step:  Lambda=-6.73582241D-09.
 DidBck=F Rises=F RFO-DIIS coefs:    1.12115   -0.04027   -0.15282    0.06551    0.00643
 Iteration  1 RMS(Cart)=  0.00018957 RMS(Int)=  0.00000005
 Iteration  2 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    X1       -7.67624   0.00000   0.00000   0.00000   0.00000  -7.67624
    Y1        6.25070   0.00000   0.00000   0.00000   0.00000   6.25070
    Z1        3.45363   0.00000   0.00000   0.00000   0.00000   3.45363
    X8        7.77057   0.00000   0.00000   0.00000   0.00000   7.77057
    Y8        4.32164   0.00000   0.00000   0.00000   0.00000   4.32164
    Z8        4.84353   0.00000   0.00000   0.00000   0.00000   4.84353
   X34       -5.43842   0.00001   0.00000   0.00000   0.00000  -5.43842
   Y34       -6.71208   0.00000   0.00000   0.00000   0.00000  -6.71208
   Z34        4.72043   0.00000   0.00000   0.00000   0.00000   4.72043
    R1        2.93378   0.00000  -0.00001   0.00000  -0.00001   2.93377
    R2        2.07140   0.00000   0.00000   0.00000   0.00000   2.07140
    R3        2.06903   0.00000   0.00000   0.00000   0.00000   2.06902
    R4        2.07458   0.00000   0.00000   0.00000   0.00001   2.07459
    R5        2.83967   0.00000   0.00000   0.00001   0.00001   2.83967
    R6        2.06976   0.00000   0.00000   0.00000   0.00001   2.06976
    R7        2.07662   0.00000   0.00000   0.00000   0.00000   2.07662
    R8        2.61785   0.00000   0.00000   0.00001   0.00001   2.61786
    R9        2.65208   0.00000  -0.00001   0.00000   0.00000   2.65207
   R10        2.66323   0.00000   0.00000   0.00000   0.00000   2.66324
   R11        2.03663   0.00000   0.00000   0.00000   0.00000   2.03663
   R12        2.57524   0.00000   0.00000   0.00000   0.00000   2.57524
   R13        1.91729   0.00000   0.00000   0.00000   0.00000   1.91729
   R14        2.55151   0.00000   0.00000   0.00001   0.00001   2.55152
   R15        2.03806   0.00000   0.00000   0.00000   0.00000   2.03806
   R16        3.83820   0.00000  -0.00001   0.00002   0.00001   3.83822
   R17        2.91685   0.00000   0.00000   0.00001   0.00001   2.91686
   R18        2.07326   0.00000   0.00000   0.00000   0.00001   2.07326
   R19        2.07305   0.00000   0.00001   0.00000   0.00000   2.07305
   R20        2.06805   0.00000   0.00000   0.00000   0.00000   2.06806
   R21        2.84468   0.00000   0.00000   0.00001   0.00001   2.84469
   R22        2.07806   0.00000   0.00000   0.00000   0.00000   2.07806
   R23        2.07798   0.00000   0.00000   0.00000   0.00000   2.07798
   R24        2.61735   0.00000   0.00000   0.00000   0.00000   2.61735
   R25        2.65419   0.00000   0.00000   0.00000   0.00000   2.65419
   R26        2.66701   0.00000   0.00000   0.00001   0.00001   2.66702
   R27        2.03581   0.00000   0.00000   0.00000   0.00000   2.03581
   R28        2.57636   0.00000   0.00000   0.00000   0.00000   2.57636
   R29        1.91796   0.00000   0.00000   0.00000   0.00000   1.91796
   R30        2.54889   0.00000   0.00000   0.00000   0.00000   2.54889
   R31        2.03775   0.00000   0.00000   0.00000   0.00000   2.03775
   R32        3.83199   0.00001  -0.00001   0.00003   0.00002   3.83201
   R33        1.84615   0.00000   0.00000   0.00000   0.00000   1.84615
   R34        1.84537   0.00000   0.00000   0.00000   0.00000   1.84537
   R35        3.90856   0.00000   0.00002   0.00001   0.00003   3.90858
   R36        2.07393   0.00000   0.00000   0.00001   0.00002   2.07394
   R37        2.07426   0.00000   0.00000   0.00000   0.00000   2.07426
   R38        2.06917   0.00000  -0.00001   0.00001   0.00000   2.06917
   R39        2.91705   0.00000   0.00002   0.00001   0.00003   2.91708
   R40        2.07829   0.00000   0.00000   0.00001   0.00001   2.07831
   R41        2.07957   0.00000  -0.00001  -0.00001  -0.00001   2.07956
   R42        2.92298  -0.00001  -0.00001  -0.00003  -0.00003   2.92294
   R43        2.08077   0.00000   0.00000   0.00000   0.00000   2.08077
   R44        2.07651  -0.00001  -0.00001  -0.00001  -0.00002   2.07649
   R45        2.87016   0.00001   0.00002   0.00000   0.00002   2.87018
   R46        2.44460   0.00001  -0.00001   0.00001   0.00000   2.44460
   R47        2.53318   0.00000   0.00000  -0.00001   0.00000   2.53318
   R48        3.73946   0.00000   0.00002   0.00001   0.00003   3.73949
   R49        1.91854   0.00000   0.00000   0.00000   0.00000   1.91854
   R50        1.91583   0.00000   0.00000   0.00000   0.00000   1.91583
    A1        1.94317   0.00000   0.00000   0.00000   0.00000   1.94318
    A2        1.91560   0.00000   0.00000   0.00001   0.00001   1.91561
    A3        1.95528   0.00000   0.00001   0.00000   0.00001   1.95529
    A4        1.88560   0.00000   0.00000   0.00000  -0.00001   1.88559
    A5        1.88902   0.00000  -0.00001   0.00000  -0.00001   1.88901
    A6        1.87248   0.00000   0.00000  -0.00001  -0.00001   1.87247
    A7        1.97125   0.00000   0.00001   0.00000   0.00002   1.97126
    A8        1.91303   0.00000   0.00000   0.00001   0.00000   1.91304
    A9        1.91208   0.00000   0.00001   0.00000   0.00001   1.91209
   A10        1.89056   0.00000   0.00000   0.00000   0.00001   1.89056
   A11        1.91685   0.00000  -0.00002  -0.00001  -0.00002   1.91683
   A12        1.85644   0.00000  -0.00001   0.00000  -0.00002   1.85642
   A13        2.30857   0.00000   0.00000   0.00001   0.00001   2.30858
   A14        2.14717   0.00000  -0.00001  -0.00001  -0.00002   2.14715
   A15        1.82695   0.00000   0.00000   0.00000   0.00001   1.82696
   A16        1.91398   0.00000   0.00000   0.00000   0.00000   1.91398
   A17        2.23403   0.00000   0.00001   0.00000   0.00001   2.23404
   A18        2.13505   0.00000  -0.00001   0.00000  -0.00001   2.13504
   A19        1.91296   0.00000   0.00000  -0.00001  -0.00001   1.91295
   A20        2.18212   0.00000  -0.00001   0.00000   0.00000   2.18212
   A21        2.18810   0.00000   0.00000   0.00001   0.00001   2.18811
   A22        1.91088   0.00000   0.00000   0.00001   0.00001   1.91089
   A23        2.16782   0.00000   0.00000   0.00000   0.00000   2.16781
   A24        2.20447   0.00000   0.00000  -0.00001   0.00000   2.20447
   A25        1.85999   0.00000   0.00000  -0.00001   0.00000   1.85998
   A26        2.20824   0.00000  -0.00004   0.00005   0.00001   2.20825
   A27        2.21466   0.00000   0.00003  -0.00004  -0.00001   2.21465
   A28        1.94553   0.00000   0.00000   0.00000   0.00000   1.94553
   A29        1.94628   0.00000   0.00000  -0.00001  -0.00001   1.94627
   A30        1.91614   0.00000   0.00000   0.00001   0.00001   1.91615
   A31        1.89973   0.00000   0.00000   0.00000   0.00000   1.89972
   A32        1.87758   0.00000   0.00000   0.00000   0.00000   1.87758
   A33        1.87599   0.00000   0.00000   0.00000   0.00001   1.87599
   A34        1.97367   0.00000   0.00000   0.00001   0.00000   1.97367
   A35        1.90846   0.00000   0.00000   0.00000   0.00000   1.90846
   A36        1.90903   0.00000   0.00000   0.00000   0.00000   1.90902
   A37        1.90645   0.00000   0.00001   0.00001   0.00001   1.90647
   A38        1.90583   0.00000   0.00000  -0.00001  -0.00001   1.90582
   A39        1.85675   0.00000   0.00000   0.00000   0.00000   1.85675
   A40        2.30727   0.00000  -0.00001   0.00000  -0.00001   2.30726
   A41        2.14961   0.00000   0.00001   0.00001   0.00002   2.14963
   A42        1.82630   0.00000   0.00000  -0.00001  -0.00001   1.82630
   A43        1.91346   0.00000   0.00000   0.00000   0.00000   1.91346
   A44        2.23569   0.00000   0.00000  -0.00001  -0.00001   2.23568
   A45        2.13389   0.00000   0.00000   0.00000   0.00001   2.13390
   A46        1.91362   0.00000   0.00000   0.00001   0.00001   1.91363
   A47        2.18311   0.00000   0.00000   0.00000   0.00000   2.18311
   A48        2.18645   0.00000   0.00000  -0.00001  -0.00001   2.18644
   A49        1.91055   0.00000   0.00000  -0.00001  -0.00001   1.91054
   A50        2.16798   0.00000   0.00000   0.00000   0.00000   2.16798
   A51        2.20465   0.00000   0.00000   0.00001   0.00001   2.20466
   A52        1.86084   0.00000   0.00000   0.00000   0.00000   1.86084
   A53        2.16776  -0.00001   0.00001  -0.00004  -0.00002   2.16774
   A54        2.25458   0.00001  -0.00001   0.00003   0.00002   2.25460
   A55        1.94679   0.00000   0.00000   0.00000   0.00001   1.94680
   A56        2.09012  -0.00003  -0.00002  -0.00015  -0.00017   2.08995
   A57        2.23425   0.00003   0.00002   0.00015   0.00016   2.23441
   A58        1.88936   0.00000   0.00000   0.00000   0.00000   1.88936
   A59        1.87816   0.00000  -0.00001  -0.00003  -0.00004   1.87812
   A60        1.94459   0.00000   0.00002   0.00001   0.00003   1.94461
   A61        1.87803   0.00000   0.00001   0.00000   0.00002   1.87805
   A62        1.94287   0.00000  -0.00001   0.00001  -0.00001   1.94287
   A63        1.92822   0.00000  -0.00001   0.00001   0.00000   1.92822
   A64        1.90125   0.00000  -0.00004  -0.00002  -0.00006   1.90118
   A65        1.89456   0.00000   0.00000   0.00002   0.00002   1.89458
   A66        1.94530   0.00000   0.00002   0.00001   0.00003   1.94533
   A67        1.88115   0.00000  -0.00002  -0.00002  -0.00003   1.88112
   A68        1.91824   0.00000   0.00002  -0.00001   0.00001   1.91825
   A69        1.92198   0.00000   0.00002   0.00000   0.00003   1.92201
   A70        1.91410   0.00000   0.00000   0.00000  -0.00001   1.91409
   A71        1.91710   0.00000   0.00005   0.00000   0.00005   1.91715
   A72        2.04211   0.00001   0.00002   0.00003   0.00005   2.04216
   A73        1.84869   0.00000  -0.00002  -0.00001  -0.00003   1.84865
   A74        1.86506   0.00000  -0.00002  -0.00001  -0.00003   1.86503
   A75        1.86655   0.00000  -0.00002  -0.00002  -0.00004   1.86650
   A76        2.11631   0.00001  -0.00001   0.00001   0.00001   2.11631
   A77        2.08483   0.00000   0.00000   0.00000  -0.00001   2.08482
   A78        2.08205  -0.00001   0.00001  -0.00001   0.00000   2.08205
   A79        2.10619   0.00000   0.00001   0.00000   0.00001   2.10619
   A80        2.11658   0.00000  -0.00001   0.00001   0.00000   2.11658
   A81        2.06041   0.00000   0.00000  -0.00001  -0.00001   2.06041
   A82        1.92925   0.00000   0.00003   0.00002   0.00006   1.92930
   A83        1.92111  -0.00001  -0.00003  -0.00011  -0.00013   1.92098
   A84        2.03341   0.00000  -0.00002   0.00001   0.00000   2.03340
   A85        1.89990   0.00001  -0.00001   0.00010   0.00010   1.90000
   A86        2.03964   0.00000   0.00002   0.00001   0.00003   2.03967
   A87        1.60898   0.00000  -0.00002  -0.00006  -0.00008   1.60890
   A88        2.86731   0.00000  -0.00015   0.00004  -0.00010   2.86721
   A89        3.61617   0.00000  -0.00003   0.00005   0.00002   3.61618
    D1       -1.02963   0.00000  -0.00008   0.00005  -0.00002  -1.02965
    D2        1.08004   0.00000  -0.00006   0.00006   0.00000   1.08004
    D3        3.11086   0.00000  -0.00007   0.00006  -0.00001   3.11085
    D4       -3.11651   0.00000  -0.00007   0.00005  -0.00002  -3.11654
    D5       -1.00684   0.00000  -0.00006   0.00006   0.00000  -1.00684
    D6        1.02397   0.00000  -0.00007   0.00006  -0.00001   1.02396
    D7        1.08849   0.00000  -0.00008   0.00006  -0.00003   1.08846
    D8       -3.08502   0.00000  -0.00007   0.00006  -0.00001  -3.08503
    D9       -1.05421   0.00000  -0.00008   0.00006  -0.00002  -1.05423
   D10        1.98895   0.00000  -0.00010   0.00029   0.00018   1.98913
   D11       -1.11328   0.00000  -0.00016   0.00030   0.00013  -1.11314
   D12       -0.13346   0.00000  -0.00011   0.00028   0.00016  -0.13329
   D13        3.04750   0.00000  -0.00017   0.00029   0.00011   3.04762
   D14       -2.15420   0.00000  -0.00009   0.00028   0.00019  -2.15401
   D15        1.02676   0.00000  -0.00015   0.00029   0.00014   1.02690
   D16       -3.10204   0.00000  -0.00005  -0.00001  -0.00006  -3.10210
   D17        0.05623   0.00000  -0.00010   0.00003  -0.00006   0.05617
   D18        0.00543   0.00000   0.00000  -0.00001  -0.00001   0.00542
   D19       -3.11948   0.00000  -0.00004   0.00002  -0.00002  -3.11950
   D20        3.10855   0.00000   0.00003   0.00001   0.00004   3.10859
   D21       -0.03565   0.00000   0.00004   0.00002   0.00006  -0.03559
   D22       -0.00293   0.00000  -0.00002   0.00002   0.00000  -0.00293
   D23        3.13606   0.00000  -0.00001   0.00003   0.00002   3.13608
   D24       -0.00601   0.00000   0.00001   0.00000   0.00002  -0.00599
   D25        3.11079   0.00000  -0.00010  -0.00010  -0.00020   3.11059
   D26        3.12003   0.00000   0.00006  -0.00003   0.00003   3.12005
   D27       -0.04636   0.00000  -0.00006  -0.00013  -0.00019  -0.04655
   D28       -0.00074   0.00000   0.00003  -0.00002   0.00001  -0.00073
   D29        3.13474   0.00000  -0.00004  -0.00003  -0.00007   3.13468
   D30       -3.13972   0.00000   0.00002  -0.00003  -0.00001  -3.13973
   D31       -0.00423   0.00000  -0.00005  -0.00004  -0.00009  -0.00432
   D32        0.00407   0.00000  -0.00002   0.00001  -0.00002   0.00405
   D33       -3.11261   0.00000   0.00009   0.00011   0.00020  -3.11241
   D34       -3.13126   0.00000   0.00004   0.00002   0.00006  -3.13120
   D35        0.03524   0.00000   0.00016   0.00012   0.00028   0.03552
   D36       -2.62060   0.00000   0.00008  -0.00010  -0.00001  -2.62061
   D37        1.56318   0.00000   0.00009  -0.00017  -0.00008   1.56309
   D38       -0.23727   0.00000   0.00014  -0.00004   0.00010  -0.23717
   D39        0.49128   0.00000  -0.00005  -0.00022  -0.00027   0.49100
   D40       -1.60813  -0.00001  -0.00005  -0.00029  -0.00034  -1.60848
   D41        2.87460   0.00000   0.00000  -0.00016  -0.00016   2.87444
   D42       -1.06259   0.00000  -0.00003   0.00004   0.00001  -1.06258
   D43        3.09223   0.00000  -0.00003   0.00003  -0.00001   3.09222
   D44        1.06538   0.00000  -0.00004   0.00003   0.00000   1.06538
   D45        1.06463   0.00000  -0.00003   0.00003   0.00000   1.06463
   D46       -1.06373   0.00000  -0.00003   0.00002  -0.00002  -1.06375
   D47       -3.09058   0.00000  -0.00004   0.00003  -0.00001  -3.09059
   D48       -3.14133   0.00000  -0.00003   0.00004   0.00001  -3.14132
   D49        1.01349   0.00000  -0.00003   0.00003  -0.00001   1.01348
   D50       -1.01335   0.00000  -0.00004   0.00003   0.00000  -1.01336
   D51       -0.06662   0.00000  -0.00018   0.00019   0.00001  -0.06661
   D52        3.07405   0.00000  -0.00021   0.00018  -0.00003   3.07401
   D53        2.06287   0.00000  -0.00017   0.00019   0.00002   2.06289
   D54       -1.07965   0.00000  -0.00021   0.00019  -0.00002  -1.07967
   D55       -2.19638   0.00000  -0.00017   0.00019   0.00002  -2.19636
   D56        0.94428   0.00000  -0.00021   0.00018  -0.00002   0.94426
   D57        3.13950   0.00000  -0.00003   0.00002  -0.00001   3.13949
   D58       -0.02004   0.00000  -0.00008  -0.00002  -0.00009  -0.02014
   D59       -0.00129   0.00000   0.00000   0.00002   0.00002  -0.00127
   D60        3.12235   0.00000  -0.00005  -0.00001  -0.00006   3.12230
   D61       -3.14069   0.00000   0.00003  -0.00001   0.00002  -3.14067
   D62       -0.00111   0.00000   0.00006   0.00001   0.00008  -0.00104
   D63        0.00019   0.00000   0.00001  -0.00002  -0.00001   0.00018
   D64        3.13977   0.00000   0.00004   0.00001   0.00004   3.13981
   D65        0.00193   0.00000  -0.00001  -0.00002  -0.00003   0.00191
   D66        3.13889   0.00000   0.00018   0.00001   0.00019   3.13908
   D67       -3.12295   0.00000   0.00004   0.00001   0.00005  -3.12291
   D68        0.01400   0.00000   0.00023   0.00004   0.00027   0.01427
   D69        0.00103   0.00000  -0.00001   0.00001   0.00000   0.00102
   D70       -3.14129   0.00000   0.00001   0.00000   0.00002  -3.14127
   D71       -3.13854   0.00000  -0.00004  -0.00002  -0.00006  -3.13861
   D72        0.00233   0.00000  -0.00001  -0.00002  -0.00004   0.00229
   D73       -0.00179   0.00000   0.00001   0.00001   0.00002  -0.00177
   D74       -3.13843   0.00000  -0.00019  -0.00002  -0.00022  -3.13865
   D75        3.14055   0.00000  -0.00002   0.00001  -0.00001   3.14054
   D76        0.00390   0.00000  -0.00022  -0.00002  -0.00024   0.00366
   D77        0.52699   0.00000  -0.00017   0.00022   0.00005   0.52704
   D78        2.63905   0.00000  -0.00019   0.00017  -0.00002   2.63903
   D79       -1.85336   0.00000  -0.00021   0.00016  -0.00005  -1.85341
   D80       -2.62033   0.00000   0.00006   0.00026   0.00032  -2.62001
   D81       -0.50827   0.00000   0.00005   0.00021   0.00025  -0.50802
   D82        1.28250   0.00000   0.00003   0.00020   0.00022   1.28273
   D83       -2.09233   0.00000  -0.00023  -0.00021  -0.00044  -2.09278
   D84        2.07381   0.00000  -0.00025  -0.00024  -0.00049   2.07332
   D85       -0.01008   0.00000  -0.00027  -0.00025  -0.00051  -0.01059
   D86        0.86834   0.00000  -0.00024  -0.00017  -0.00041   0.86792
   D87       -1.24871   0.00000  -0.00026  -0.00020  -0.00046  -1.24917
   D88        2.95059   0.00000  -0.00027  -0.00021  -0.00049   2.95010
   D89        3.11716   0.00000   0.00008   0.00003   0.00011   3.11727
   D90        1.07324   0.00000   0.00012   0.00005   0.00017   1.07342
   D91       -1.04649   0.00000   0.00008   0.00002   0.00011  -1.04639
   D92       -1.05513   0.00000   0.00008   0.00005   0.00012  -1.05501
   D93       -3.09905   0.00000   0.00012   0.00006   0.00018  -3.09886
   D94        1.06440   0.00000   0.00008   0.00004   0.00012   1.06452
   D95        1.03038   0.00000   0.00008   0.00006   0.00014   1.03052
   D96       -1.01353   0.00000   0.00012   0.00008   0.00020  -1.01333
   D97       -3.13327   0.00000   0.00008   0.00005   0.00014  -3.13314
   D98        1.07197   0.00000   0.00009   0.00002   0.00011   1.07207
   D99       -0.95298   0.00000   0.00009   0.00003   0.00012  -0.95286
   D100      -3.08434   0.00000   0.00007   0.00003   0.00010  -3.08424
   D101      -3.10160   0.00000   0.00006   0.00000   0.00006  -3.10154
   D102       1.15664   0.00000   0.00006   0.00001   0.00007   1.15672
   D103      -0.97472   0.00000   0.00004   0.00001   0.00005  -0.97466
   D104      -1.03175   0.00000   0.00006  -0.00002   0.00004  -1.03171
   D105      -3.05669   0.00000   0.00006  -0.00001   0.00006  -3.05664
   D106       1.09513   0.00000   0.00004  -0.00001   0.00003   1.09517
   D107       2.96441   0.00000   0.00016  -0.00003   0.00014   2.96455
   D108      -0.18061   0.00000   0.00023  -0.00006   0.00017  -0.18044
   D109      -1.16657   0.00000   0.00015  -0.00001   0.00014  -1.16643
   D110       1.97159   0.00000   0.00022  -0.00005   0.00017   1.97176
   D111       0.80703   0.00000   0.00010  -0.00004   0.00007   0.80710
   D112      -2.33800   0.00000   0.00017  -0.00007   0.00010  -2.33790
   D113      -0.65593   0.00000  -0.00027   0.00020  -0.00006  -0.65600
   D114       1.53141   0.00000  -0.00023   0.00026   0.00003   1.53144
   D115      -2.69565   0.00001  -0.00025   0.00036   0.00011  -2.69555
   D116       2.56526   0.00000  -0.00030   0.00028  -0.00002   2.56524
   D117      -1.53058   0.00000  -0.00026   0.00034   0.00007  -1.53051
   D118       0.52554   0.00001  -0.00029   0.00044   0.00015   0.52569
   D119      -3.12092   0.00000  -0.00009   0.00005  -0.00004  -3.12096
   D120       0.01925   0.00000  -0.00003   0.00001  -0.00003   0.01923
   D121       0.01731   0.00000  -0.00003   0.00002  -0.00001   0.01730
   D122      -3.12570   0.00000   0.00003  -0.00002   0.00001  -3.12570
         Item               Value     Threshold  Converged?
 Maximum Force            0.000027     0.000450     YES
 RMS     Force            0.000003     0.000300     YES
 Maximum Displacement     0.001093     0.001800     YES
 RMS     Displacement     0.000190     0.001200     YES
 Predicted change in Energy=-1.385306D-08
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! X1    R(1,-1)                -4.0621         -DE/DX =    0.0                 !
 ! Y1    R(1,-2)                 3.3077         -DE/DX =    0.0                 !
 ! Z1    R(1,-3)                 1.8276         -DE/DX =    0.0                 !
 ! X8    R(8,-1)                 4.112          -DE/DX =    0.0                 !
 ! Y8    R(8,-2)                 2.2869         -DE/DX =    0.0                 !
 ! Z8    R(8,-3)                 2.5631         -DE/DX =    0.0                 !
 ! X34   R(34,-1)               -2.8779         -DE/DX =    0.0                 !
 ! Y34   R(34,-2)               -3.5519         -DE/DX =    0.0                 !
 ! Z34   R(34,-3)                2.4979         -DE/DX =    0.0                 !
 ! R1    R(1,2)                  1.5525         -DE/DX =    0.0                 !
 ! R2    R(1,15)                 1.0961         -DE/DX =    0.0                 !
 ! R3    R(1,16)                 1.0949         -DE/DX =    0.0                 !
 ! R4    R(1,17)                 1.0978         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5027         -DE/DX =    0.0                 !
 ! R6    R(2,18)                 1.0953         -DE/DX =    0.0                 !
 ! R7    R(2,19)                 1.0989         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.3853         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.4034         -DE/DX =    0.0                 !
 ! R10   R(4,7)                  1.4093         -DE/DX =    0.0                 !
 ! R11   R(4,20)                 1.0777         -DE/DX =    0.0                 !
 ! R12   R(5,6)                  1.3628         -DE/DX =    0.0                 !
 ! R13   R(5,21)                 1.0146         -DE/DX =    0.0                 !
 ! R14   R(6,7)                  1.3502         -DE/DX =    0.0                 !
 ! R15   R(6,22)                 1.0785         -DE/DX =    0.0                 !
 ! R16   R(7,49)                 2.0311         -DE/DX =    0.0                 !
 ! R17   R(8,9)                  1.5435         -DE/DX =    0.0                 !
 ! R18   R(8,23)                 1.0971         -DE/DX =    0.0                 !
 ! R19   R(8,24)                 1.097          -DE/DX =    0.0                 !
 ! R20   R(8,25)                 1.0944         -DE/DX =    0.0                 !
 ! R21   R(9,10)                 1.5053         -DE/DX =    0.0                 !
 ! R22   R(9,26)                 1.0997         -DE/DX =    0.0                 !
 ! R23   R(9,27)                 1.0996         -DE/DX =    0.0                 !
 ! R24   R(10,11)                1.385          -DE/DX =    0.0                 !
 ! R25   R(10,12)                1.4045         -DE/DX =    0.0                 !
 ! R26   R(11,14)                1.4113         -DE/DX =    0.0                 !
 ! R27   R(11,28)                1.0773         -DE/DX =    0.0                 !
 ! R28   R(12,13)                1.3633         -DE/DX =    0.0                 !
 ! R29   R(12,29)                1.0149         -DE/DX =    0.0                 !
 ! R30   R(13,14)                1.3488         -DE/DX =    0.0                 !
 ! R31   R(13,30)                1.0783         -DE/DX =    0.0                 !
 ! R32   R(14,49)                2.0278         -DE/DX =    0.0                 !
 ! R33   R(31,32)                0.9769         -DE/DX =    0.0                 !
 ! R34   R(31,33)                0.9765         -DE/DX =    0.0                 !
 ! R35   R(31,49)                2.0683         -DE/DX =    0.0                 !
 ! R36   R(34,35)                1.0975         -DE/DX =    0.0                 !
 ! R37   R(34,36)                1.0977         -DE/DX =    0.0                 !
 ! R38   R(34,37)                1.095          -DE/DX =    0.0                 !
 ! R39   R(34,38)                1.5436         -DE/DX =    0.0                 !
 ! R40   R(38,39)                1.0998         -DE/DX =    0.0                 !
 ! R41   R(38,40)                1.1005         -DE/DX =    0.0                 !
 ! R42   R(38,41)                1.5468         -DE/DX =    0.0                 !
 ! R43   R(41,42)                1.1011         -DE/DX =    0.0                 !
 ! R44   R(41,43)                1.0988         -DE/DX =    0.0                 !
 ! R45   R(41,44)                1.5188         -DE/DX =    0.0                 !
 ! R46   R(44,45)                1.2936         -DE/DX =    0.0                 !
 ! R47   R(44,46)                1.3405         -DE/DX =    0.0                 !
 ! R48   R(45,49)                1.9788         -DE/DX =    0.0                 !
 ! R49   R(46,47)                1.0152         -DE/DX =    0.0                 !
 ! R50   R(46,48)                1.0138         -DE/DX =    0.0                 !
 ! A1    A(2,1,15)             111.3357         -DE/DX =    0.0                 !
 ! A2    A(2,1,16)             109.7556         -DE/DX =    0.0                 !
 ! A3    A(2,1,17)             112.0294         -DE/DX =    0.0                 !
 ! A4    A(15,1,16)            108.0369         -DE/DX =    0.0                 !
 ! A5    A(15,1,17)            108.2328         -DE/DX =    0.0                 !
 ! A6    A(16,1,17)            107.2852         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.9442         -DE/DX =    0.0                 !
 ! A8    A(1,2,18)             109.6087         -DE/DX =    0.0                 !
 ! A9    A(1,2,19)             109.5541         -DE/DX =    0.0                 !
 ! A10   A(3,2,18)             108.321          -DE/DX =    0.0                 !
 ! A11   A(3,2,19)             109.8276         -DE/DX =    0.0                 !
 ! A12   A(18,2,19)            106.3661         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              132.2713         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              123.0236         -DE/DX =    0.0                 !
 ! A15   A(4,3,5)              104.6766         -DE/DX =    0.0                 !
 ! A16   A(3,4,7)              109.6632         -DE/DX =    0.0                 !
 ! A17   A(3,4,20)             128.0002         -DE/DX =    0.0                 !
 ! A18   A(7,4,20)             122.3296         -DE/DX =    0.0                 !
 ! A19   A(3,5,6)              109.6044         -DE/DX =    0.0                 !
 ! A20   A(3,5,21)             125.0264         -DE/DX =    0.0                 !
 ! A21   A(6,5,21)             125.369          -DE/DX =    0.0                 !
 ! A22   A(5,6,7)              109.4853         -DE/DX =    0.0                 !
 ! A23   A(5,6,22)             124.2068         -DE/DX =    0.0                 !
 ! A24   A(7,6,22)             126.3068         -DE/DX =    0.0                 !
 ! A25   A(4,7,6)              106.5694         -DE/DX =    0.0                 !
 ! A26   A(4,7,49)             126.5228         -DE/DX =    0.0                 !
 ! A27   A(6,7,49)             126.8908         -DE/DX =    0.0                 !
 ! A28   A(9,8,23)             111.4708         -DE/DX =    0.0                 !
 ! A29   A(9,8,24)             111.5135         -DE/DX =    0.0                 !
 ! A30   A(9,8,25)             109.787          -DE/DX =    0.0                 !
 ! A31   A(23,8,24)            108.8462         -DE/DX =    0.0                 !
 ! A32   A(23,8,25)            107.5774         -DE/DX =    0.0                 !
 ! A33   A(24,8,25)            107.4862         -DE/DX =    0.0                 !
 ! A34   A(8,9,10)             113.083          -DE/DX =    0.0                 !
 ! A35   A(8,9,26)             109.3467         -DE/DX =    0.0                 !
 ! A36   A(8,9,27)             109.3791         -DE/DX =    0.0                 !
 ! A37   A(10,9,26)            109.2316         -DE/DX =    0.0                 !
 ! A38   A(10,9,27)            109.1962         -DE/DX =    0.0                 !
 ! A39   A(26,9,27)            106.3837         -DE/DX =    0.0                 !
 ! A40   A(9,10,11)            132.1968         -DE/DX =    0.0                 !
 ! A41   A(9,10,12)            123.1636         -DE/DX =    0.0                 !
 ! A42   A(11,10,12)           104.6395         -DE/DX =    0.0                 !
 ! A43   A(10,11,14)           109.6334         -DE/DX =    0.0                 !
 ! A44   A(10,11,28)           128.0956         -DE/DX =    0.0                 !
 ! A45   A(14,11,28)           122.2629         -DE/DX =    0.0                 !
 ! A46   A(10,12,13)           109.6424         -DE/DX =    0.0                 !
 ! A47   A(10,12,29)           125.0833         -DE/DX =    0.0                 !
 ! A48   A(13,12,29)           125.2742         -DE/DX =    0.0                 !
 ! A49   A(12,13,14)           109.4665         -DE/DX =    0.0                 !
 ! A50   A(12,13,30)           124.2162         -DE/DX =    0.0                 !
 ! A51   A(14,13,30)           126.3173         -DE/DX =    0.0                 !
 ! A52   A(11,14,13)           106.6181         -DE/DX =    0.0                 !
 ! A53   A(11,14,49)           124.2035         -DE/DX =    0.0                 !
 ! A54   A(13,14,49)           129.1777         -DE/DX =    0.0                 !
 ! A55   A(32,31,33)           111.5427         -DE/DX =    0.0                 !
 ! A56   A(32,31,49)           119.755          -DE/DX =    0.0                 !
 ! A57   A(33,31,49)           128.013          -DE/DX =    0.0                 !
 ! A58   A(35,34,36)           108.2526         -DE/DX =    0.0                 !
 ! A59   A(35,34,37)           107.6104         -DE/DX =    0.0                 !
 ! A60   A(35,34,38)           111.4167         -DE/DX =    0.0                 !
 ! A61   A(36,34,37)           107.6034         -DE/DX =    0.0                 !
 ! A62   A(36,34,38)           111.3185         -DE/DX =    0.0                 !
 ! A63   A(37,34,38)           110.4787         -DE/DX =    0.0                 !
 ! A64   A(34,38,39)           108.9334         -DE/DX =    0.0                 !
 ! A65   A(34,38,40)           108.5502         -DE/DX =    0.0                 !
 ! A66   A(34,38,41)           111.4573         -DE/DX =    0.0                 !
 ! A67   A(39,38,40)           107.7819         -DE/DX =    0.0                 !
 ! A68   A(39,38,41)           109.9073         -DE/DX =    0.0                 !
 ! A69   A(40,38,41)           110.1215         -DE/DX =    0.0                 !
 ! A70   A(38,41,42)           109.6696         -DE/DX =    0.0                 !
 ! A71   A(38,41,43)           109.8415         -DE/DX =    0.0                 !
 ! A72   A(38,41,44)           117.0045         -DE/DX =    0.0                 !
 ! A73   A(42,41,43)           105.9219         -DE/DX =    0.0                 !
 ! A74   A(42,41,44)           106.8601         -DE/DX =    0.0                 !
 ! A75   A(43,41,44)           106.9453         -DE/DX =    0.0                 !
 ! A76   A(41,44,45)           121.2555         -DE/DX =    0.0                 !
 ! A77   A(41,44,46)           119.4518         -DE/DX =    0.0                 !
 ! A78   A(45,44,46)           119.2924         -DE/DX =    0.0                 !
 ! A79   A(44,46,47)           120.6756         -DE/DX =    0.0                 !
 ! A80   A(44,46,48)           121.2714         -DE/DX =    0.0                 !
 ! A81   A(47,46,48)           118.053          -DE/DX =    0.0                 !
 ! A82   A(7,49,14)            110.5377         -DE/DX =    0.0                 !
 ! A83   A(7,49,31)            110.0717         -DE/DX =    0.0                 !
 ! A84   A(7,49,45)            116.5056         -DE/DX =    0.0                 !
 ! A85   A(14,49,31)           108.8564         -DE/DX =    0.0                 !
 ! A86   A(14,49,45)           116.8627         -DE/DX =    0.0                 !
 ! A87   A(31,49,45)            92.1879         -DE/DX =    0.0                 !
 ! A88   L(44,45,49,9,-1)      164.2849         -DE/DX =    0.0                 !
 ! A89   L(44,45,49,9,-2)      207.1911         -DE/DX =    0.0                 !
 ! D1    D(15,1,2,3)           -58.9934         -DE/DX =    0.0                 !
 ! D2    D(15,1,2,18)           61.8819         -DE/DX =    0.0                 !
 ! D3    D(15,1,2,19)          178.239          -DE/DX =    0.0                 !
 ! D4    D(16,1,2,3)          -178.5632         -DE/DX =    0.0                 !
 ! D5    D(16,1,2,18)          -57.6878         -DE/DX =    0.0                 !
 ! D6    D(16,1,2,19)           58.6692         -DE/DX =    0.0                 !
 ! D7    D(17,1,2,3)            62.3658         -DE/DX =    0.0                 !
 ! D8    D(17,1,2,18)         -176.7589         -DE/DX =    0.0                 !
 ! D9    D(17,1,2,19)          -60.4018         -DE/DX =    0.0                 !
 ! D10   D(1,2,3,4)            113.9583         -DE/DX =    0.0                 !
 ! D11   D(1,2,3,5)            -63.786          -DE/DX =    0.0                 !
 ! D12   D(18,2,3,4)            -7.6465         -DE/DX =    0.0                 !
 ! D13   D(18,2,3,5)           174.6091         -DE/DX =    0.0                 !
 ! D14   D(19,2,3,4)          -123.4266         -DE/DX =    0.0                 !
 ! D15   D(19,2,3,5)            58.829          -DE/DX =    0.0                 !
 ! D16   D(2,3,4,7)           -177.734          -DE/DX =    0.0                 !
 ! D17   D(2,3,4,20)             3.2219         -DE/DX =    0.0                 !
 ! D18   D(5,3,4,7)              0.3111         -DE/DX =    0.0                 !
 ! D19   D(5,3,4,20)          -178.733          -DE/DX =    0.0                 !
 ! D20   D(2,3,5,6)            178.1068         -DE/DX =    0.0                 !
 ! D21   D(2,3,5,21)            -2.0424         -DE/DX =    0.0                 !
 ! D22   D(4,3,5,6)             -0.168          -DE/DX =    0.0                 !
 ! D23   D(4,3,5,21)           179.6828         -DE/DX =    0.0                 !
 ! D24   D(3,4,7,6)             -0.3442         -DE/DX =    0.0                 !
 ! D25   D(3,4,7,49)           178.2351         -DE/DX =    0.0                 !
 ! D26   D(20,4,7,6)           178.7644         -DE/DX =    0.0                 !
 ! D27   D(20,4,7,49)           -2.6563         -DE/DX =    0.0                 !
 ! D28   D(3,5,6,7)             -0.0426         -DE/DX =    0.0                 !
 ! D29   D(3,5,6,22)           179.6076         -DE/DX =    0.0                 !
 ! D30   D(21,5,6,7)          -179.8928         -DE/DX =    0.0                 !
 ! D31   D(21,5,6,22)           -0.2426         -DE/DX =    0.0                 !
 ! D32   D(5,6,7,4)              0.2329         -DE/DX =    0.0                 !
 ! D33   D(5,6,7,49)          -178.3396         -DE/DX =    0.0                 !
 ! D34   D(22,6,7,4)          -179.4081         -DE/DX =    0.0                 !
 ! D35   D(22,6,7,49)            2.0194         -DE/DX =    0.0                 !
 ! D36   D(4,7,49,14)         -150.1491         -DE/DX =    0.0                 !
 ! D37   D(4,7,49,31)           89.5634         -DE/DX =    0.0                 !
 ! D38   D(4,7,49,45)          -13.5947         -DE/DX =    0.0                 !
 ! D39   D(6,7,49,14)           28.1482         -DE/DX =    0.0                 !
 ! D40   D(6,7,49,31)          -92.1392         -DE/DX =    0.0                 !
 ! D41   D(6,7,49,45)          164.7027         -DE/DX =    0.0                 !
 ! D42   D(23,8,9,10)          -60.8821         -DE/DX =    0.0                 !
 ! D43   D(23,8,9,26)          177.1718         -DE/DX =    0.0                 !
 ! D44   D(23,8,9,27)           61.042          -DE/DX =    0.0                 !
 ! D45   D(24,8,9,10)           60.9987         -DE/DX =    0.0                 !
 ! D46   D(24,8,9,26)          -60.9473         -DE/DX =    0.0                 !
 ! D47   D(24,8,9,27)         -177.0772         -DE/DX =    0.0                 !
 ! D48   D(25,8,9,10)         -179.9851         -DE/DX =    0.0                 !
 ! D49   D(25,8,9,26)           58.0689         -DE/DX =    0.0                 !
 ! D50   D(25,8,9,27)          -58.061          -DE/DX =    0.0                 !
 ! D51   D(8,9,10,11)           -3.8169         -DE/DX =    0.0                 !
 ! D52   D(8,9,10,12)          176.13           -DE/DX =    0.0                 !
 ! D53   D(26,9,10,11)         118.1937         -DE/DX =    0.0                 !
 ! D54   D(26,9,10,12)         -61.8594         -DE/DX =    0.0                 !
 ! D55   D(27,9,10,11)        -125.8435         -DE/DX =    0.0                 !
 ! D56   D(27,9,10,12)          54.1034         -DE/DX =    0.0                 !
 ! D57   D(9,10,11,14)         179.8802         -DE/DX =    0.0                 !
 ! D58   D(9,10,11,28)          -1.1484         -DE/DX =    0.0                 !
 ! D59   D(12,10,11,14)         -0.0739         -DE/DX =    0.0                 !
 ! D60   D(12,10,11,28)        178.8975         -DE/DX =    0.0                 !
 ! D61   D(9,10,12,13)        -179.9484         -DE/DX =    0.0                 !
 ! D62   D(9,10,12,29)          -0.0639         -DE/DX =    0.0                 !
 ! D63   D(11,10,12,13)          0.0109         -DE/DX =    0.0                 !
 ! D64   D(11,10,12,29)        179.8955         -DE/DX =    0.0                 !
 ! D65   D(10,11,14,13)          0.1108         -DE/DX =    0.0                 !
 ! D66   D(10,11,14,49)        179.8451         -DE/DX =    0.0                 !
 ! D67   D(28,11,14,13)       -178.932          -DE/DX =    0.0                 !
 ! D68   D(28,11,14,49)          0.8024         -DE/DX =    0.0                 !
 ! D69   D(10,12,13,14)          0.059          -DE/DX =    0.0                 !
 ! D70   D(10,12,13,30)       -179.9824         -DE/DX =    0.0                 !
 ! D71   D(29,12,13,14)       -179.8254         -DE/DX =    0.0                 !
 ! D72   D(29,12,13,30)          0.1333         -DE/DX =    0.0                 !
 ! D73   D(12,13,14,11)         -0.1025         -DE/DX =    0.0                 !
 ! D74   D(12,13,14,49)       -179.819          -DE/DX =    0.0                 !
 ! D75   D(30,13,14,11)        179.94           -DE/DX =    0.0                 !
 ! D76   D(30,13,14,49)          0.2234         -DE/DX =    0.0                 !
 ! D77   D(11,14,49,7)          30.1943         -DE/DX =    0.0                 !
 ! D78   D(11,14,49,31)        151.2066         -DE/DX =    0.0                 !
 ! D79   D(11,14,49,45)       -106.1896         -DE/DX =    0.0                 !
 ! D80   D(13,14,49,7)        -150.1341         -DE/DX =    0.0                 !
 ! D81   D(13,14,49,31)        -29.1218         -DE/DX =    0.0                 !
 ! D82   D(13,14,49,45)         73.482          -DE/DX =    0.0                 !
 ! D83   D(32,31,49,7)        -119.8819         -DE/DX =    0.0                 !
 ! D84   D(32,31,49,14)        118.8206         -DE/DX =    0.0                 !
 ! D85   D(32,31,49,45)         -0.5775         -DE/DX =    0.0                 !
 ! D86   D(33,31,49,7)          49.7519         -DE/DX =    0.0                 !
 ! D87   D(33,31,49,14)        -71.5455         -DE/DX =    0.0                 !
 ! D88   D(33,31,49,45)        169.0564         -DE/DX =    0.0                 !
 ! D89   D(35,34,38,39)        178.6001         -DE/DX =    0.0                 !
 ! D90   D(35,34,38,40)         61.4924         -DE/DX =    0.0                 !
 ! D91   D(35,34,38,41)        -59.9596         -DE/DX =    0.0                 !
 ! D92   D(36,34,38,39)        -60.4545         -DE/DX =    0.0                 !
 ! D93   D(36,34,38,40)       -177.5622         -DE/DX =    0.0                 !
 ! D94   D(36,34,38,41)         60.9858         -DE/DX =    0.0                 !
 ! D95   D(37,34,38,39)         59.0365         -DE/DX =    0.0                 !
 ! D96   D(37,34,38,40)        -58.0713         -DE/DX =    0.0                 !
 ! D97   D(37,34,38,41)       -179.5232         -DE/DX =    0.0                 !
 ! D98   D(34,38,41,42)         61.4191         -DE/DX =    0.0                 !
 ! D99   D(34,38,41,43)        -54.6016         -DE/DX =    0.0                 !
 ! D100  D(34,38,41,44)       -176.7195         -DE/DX =    0.0                 !
 ! D101  D(39,38,41,42)       -177.7086         -DE/DX =    0.0                 !
 ! D102  D(39,38,41,43)         66.2707         -DE/DX =    0.0                 !
 ! D103  D(39,38,41,44)        -55.8472         -DE/DX =    0.0                 !
 ! D104  D(40,38,41,42)        -59.1149         -DE/DX =    0.0                 !
 ! D105  D(40,38,41,43)       -175.1356         -DE/DX =    0.0                 !
 ! D106  D(40,38,41,44)         62.7465         -DE/DX =    0.0                 !
 ! D107  D(38,41,44,45)        169.8483         -DE/DX =    0.0                 !
 ! D108  D(38,41,44,46)        -10.3484         -DE/DX =    0.0                 !
 ! D109  D(42,41,44,45)        -66.8395         -DE/DX =    0.0                 !
 ! D110  D(42,41,44,46)        112.9638         -DE/DX =    0.0                 !
 ! D111  D(43,41,44,45)         46.2394         -DE/DX =    0.0                 !
 ! D112  D(43,41,44,46)       -133.9573         -DE/DX =    0.0                 !
 ! D113  D(41,44,49,7)         -37.5822         -DE/DX =    0.0                 !
 ! D114  D(41,44,49,14)         87.7436         -DE/DX =    0.0                 !
 ! D115  D(41,44,49,31)       -154.4496         -DE/DX =    0.0                 !
 ! D116  D(46,44,49,7)         146.9784         -DE/DX =    0.0                 !
 ! D117  D(46,44,49,14)        -87.6958         -DE/DX =    0.0                 !
 ! D118  D(46,44,49,31)         30.1109         -DE/DX =    0.0                 !
 ! D119  D(41,44,46,47)       -178.8154         -DE/DX =    0.0                 !
 ! D120  D(41,44,46,48)          1.1032         -DE/DX =    0.0                 !
 ! D121  D(45,44,46,47)          0.9918         -DE/DX =    0.0                 !
 ! D122  D(45,44,46,48)       -179.0896         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -4.062089    3.307727    1.827584
      2          6           0       -4.054585    2.929031    0.322006
      3          6           0       -2.698617    2.506849   -0.169097
      4          6           0       -2.210668    1.295724   -0.631876
      5          7           0       -1.591679    3.369191   -0.194369
      6          6           0       -0.497549    2.695544   -0.648451
      7          7           0       -0.837491    1.418298   -0.924366
      8          6           0        4.112006    2.286912    2.563085
      9          6           0        4.894880    1.551149    1.454821
     10          6           0        4.004569    0.974885    0.386498
     11          6           0        2.627107    0.923962    0.251042
     12          7           0        4.498071    0.331987   -0.760611
     13          6           0        3.457115   -0.079889   -1.538743
     14          7           0        2.292925    0.266400   -0.952187
     15          1           0       -3.732874    2.468754    2.451486
     16          1           0       -5.076573    3.581396    2.135303
     17          1           0       -3.413816    4.168108    2.039009
     18          1           0       -4.755883    2.106248    0.146445
     19          1           0       -4.418597    3.778380   -0.272701
     20          1           0       -2.751850    0.375728   -0.781028
     21          1           0       -1.607564    4.345377    0.081662
     22          1           0        0.479583    3.136237   -0.767404
     23          1           0        3.543025    3.133260    2.158572
     24          1           0        3.421345    1.611997    3.083570
     25          1           0        4.808751    2.683050    3.308243
     26          1           0        5.490573    0.743518    1.904415
     27          1           0        5.611871    2.244952    0.992518
     28          1           0        1.878208    1.294411    0.931116
     29          1           0        5.480548    0.197160   -0.976639
     30          1           0        3.569802   -0.600540   -2.476304
     31          8           0        0.380263   -0.116957   -3.653255
     32          1           0        0.090612   -0.929263   -4.112244
     33          1           0        0.501685    0.623878   -4.277775
     34          6           0       -2.877889   -3.551878    2.497945
     35          1           0       -2.113370   -3.287271    3.239528
     36          1           0       -3.575095   -2.708965    2.407170
     37          1           0       -3.439681   -4.405406    2.891412
     38          6           0       -2.243482   -3.904639    1.135628
     39          1           0       -3.041072   -4.186675    0.432895
     40          1           0       -1.589255   -4.779243    1.270068
     41          6           0       -1.433639   -2.717177    0.564144
     42          1           0       -0.611127   -2.464673    1.251258
     43          1           0       -2.069333   -1.822330    0.513201
     44          6           0       -0.817397   -2.901321   -0.811780
     45          8           0       -0.292416   -1.906518   -1.450707
     46          7           0       -0.813098   -4.117938   -1.374598
     47          1           0       -0.390255   -4.265656   -2.285700
     48          1           0       -1.228303   -4.915725   -0.906665
     49         30           0        0.393754   -0.055384   -1.585896
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.552491   0.000000
     3  C    2.546997   1.502687   0.000000
     4  C    3.677615   2.641516   1.385309   0.000000
     5  N    3.192960   2.554660   1.403418   2.207673   0.000000
     6  C    4.383088   3.694429   2.260550   2.212362   1.362759
     7  N    4.641250   3.766358   2.284550   1.409323   2.215328
     8  C    8.270360   8.492818   7.341510   7.153072   6.427045
     9  C    9.135196   9.125500   7.823788   7.410018   6.935457
    10  C    8.519967   8.292937   6.898427   6.306282   6.114581
    11  C    7.274143   6.976413   5.571839   4.931716   4.896498
    12  N    9.424973   9.003589   7.541368   6.778831   6.828638
    13  C    8.907666   8.303109   6.816170   5.902414   6.260496
    14  N    7.573836   7.000289   5.527054   4.630816   5.029090
    15  H    1.096135   2.202280   2.817551   3.633212   3.520803
    16  H    1.094881   2.181304   3.481319   4.592927   4.197248
    17  H    1.097823   2.212238   2.854299   4.102655   2.991058
    18  H    2.179708   1.095269   2.119527   2.782239   3.423940
    19  H    2.181699   1.098897   2.141462   3.341786   2.857453
    20  H    4.137415   3.071345   2.217876   1.077737   3.263584
    21  H    3.185852   2.837554   2.152548   3.189554   1.014587
    22  H    5.233560   4.667807   3.294701   3.262408   2.161658
    23  H    7.614313   7.819102   6.690929   6.653430   5.653069
    24  H    7.775267   8.077768   6.988171   6.754564   6.242037
    25  H    9.015231   9.356113   8.275477   8.168321   7.328342
    26  H    9.891128   9.919199   8.629694   8.126919   7.839474
    27  H    9.767923   9.713800   8.395364   8.045608   7.386728
    28  H    6.335947   6.183933   4.860844   4.377426   4.196611
    29  H   10.421190  10.003417   8.537302   7.776922   7.790386
    30  H    9.593944   8.855489   7.366964   6.357010   6.899774
    31  O    7.842355   6.689441   5.338841   4.223426   5.292038
    32  H    8.395151   7.192473   5.927485   4.728576   6.054466
    33  H    8.081243   6.872504   5.537937   4.593563   5.347254
    34  C    6.993275   6.936967   6.622192   5.808632   7.536848
    35  H    7.020333   7.136011   6.747819   6.000090   7.508148
    36  H    6.064129   6.030325   5.883033   5.209126   6.902602
    37  H    7.810988   7.795763   7.595733   6.813730   8.566301
    38  C    7.470231   7.116257   6.558707   5.492625   7.423095
    39  H    7.691143   7.188378   6.729259   5.646238   7.719151
    40  H    8.474952   8.148261   7.509262   6.395997   8.278982
    41  C    6.693616   6.229579   5.424782   4.258828   6.135486
    42  H    6.749955   6.466294   5.575935   4.499479   6.089769
    43  H    5.658282   5.152981   4.427563   3.324671   5.261244
    44  C    7.486424   6.764456   5.761973   4.425919   6.348230
    45  O    7.221216   6.378006   5.187498   3.821588   5.576699
    46  N    8.714953   7.940118   6.992583   5.640264   7.619463
    47  H    9.367902   8.484749   7.461593   6.080953   8.006745
    48  H    9.117654   8.428386   7.602660   6.294653   8.323414
    49  Zn   6.543462   5.686347   4.258535   3.085233   4.195951
                    6          7          8          9         10
     6  C    0.000000
     7  N    1.350203   0.000000
     8  C    5.632845   6.116725   0.000000
     9  C    5.900143   6.207919   1.543531   0.000000
    10  C    4.929590   5.035923   2.543716   1.505340   0.000000
    11  C    3.702846   3.691801   3.067263   2.642961   1.385042
    12  N    5.527676   5.447486   3.875272   2.559678   1.404536
    13  C    4.912740   4.589734   4.780755   3.699848   2.262478
    14  N    3.712107   3.335737   4.443947   3.770204   2.285553
    15  H    4.486466   4.569801   7.847781   8.733469   8.146401
    16  H    5.431527   5.657773   9.289170  10.198766   9.608296
    17  H    4.230307   4.793799   7.775060   8.730646   8.243780
    18  H    4.371789   4.119917   9.193055   9.754856   8.836466
    19  H    4.085136   4.338085   9.112484   9.730660   8.901902
    20  H    3.237436   2.184552   7.870720   8.053143   6.882681
    21  H    2.118289   3.189499   6.565685   7.209372   6.553562
    22  H    1.078493   2.170400   5.000801   5.190919   4.292838
    23  H    4.939355   5.624458   1.097121   2.196783   2.830522
    24  H    5.519039   5.851389   1.097010   2.197233   2.832006
    25  H    6.619095   7.169005   1.094367   2.173429   3.478668
    26  H    6.795965   6.964317   2.171718   1.099660   2.136776
    27  H    6.341989   6.778795   2.172104   1.099619   2.136294
    28  H    3.178432   3.291380   2.939088   3.072538   2.218134
    29  H    6.487470   6.435178   4.332392   2.843992   2.154417
    30  H    5.545139   5.090034   5.833250   4.673258   3.296456
    31  O    4.208272   3.359578   7.638545   7.018317   5.536001
    32  H    5.048071   4.066323   8.430624   7.760519   6.259674
    33  H    4.296773   3.697275   7.911856   7.281666   5.843702
    34  C    7.388918   6.370093   9.107928   9.356545   8.504000
    35  H    7.315827   6.411572   8.383580   8.701210   7.983416
    36  H    6.929417   5.968912   9.169221   9.528694   8.666324
    37  H    8.462285   7.432838  10.095688  10.344528   9.520451
    38  C    7.056460   5.878269   8.986945   8.990202   7.962982
    39  H    7.416451   6.173625   9.879857   9.846131   8.734123
    40  H    7.793906   6.617416   9.170977   9.063774   8.073509
    41  C    5.625318   4.435449   7.732455   7.685185   6.575483
    42  H    5.499967   4.456685   6.826891   6.817946   5.820912
    43  H    4.922512   3.753092   7.700445   7.795336   6.688254
    44  C    5.608375   4.321132   7.912427   7.588944   6.301761
    45  O    4.675967   3.410064   7.286584   6.877906   5.490162
    46  N    6.859329   5.554566   8.987998   8.527906   7.228293
    47  H    7.151951   5.861790   9.312208   8.703986   7.342914
    48  H    7.650627   6.346092   9.614367   9.213601   7.984642
    49  Zn   3.039873   2.031089   6.043658   5.664543   4.241436
                   11         12         13         14         15
    11  C    0.000000
    12  N    2.207800   0.000000
    13  C    2.213585   1.363349   0.000000
    14  N    1.411320   2.214424   1.348815   0.000000
    15  H    6.904904   9.090204   8.608917   7.262617   0.000000
    16  H    8.364155  10.517547   9.986363   8.650508   1.772984
    17  H    7.086188   9.227765   8.834901   7.532428   1.777566
    18  H    7.477786   9.466067   8.664433   7.367342   2.547778
    19  H    7.619971   9.571972   8.860922   7.605277   3.099441
    20  H    5.504444   7.250081   6.271599   5.048861   3.973955
    21  H    5.446761   7.354964   6.918068   5.737657   3.695230
    22  H    3.247038   4.900215   4.450183   3.399753   5.343368
    23  H    3.059179   4.157028   4.899168   4.411175   7.312051
    24  H    3.021162   4.192314   4.922350   4.401283   7.233009
    25  H    4.147341   4.709522   5.740560   5.506436   8.587161
    26  H    3.311440   2.873462   4.082681   4.314252   9.399346
    27  H    3.347180   2.823729   4.056494   4.325731   9.460599
    28  H    1.077304   3.263722   3.237569   2.185321   5.930839
    29  H    3.190230   1.014942   2.118253   3.188468  10.089565
    30  H    3.263617   2.162149   1.078331   2.169086   9.329135
    31  O    4.623349   5.052254   3.733571   3.331817   7.802029
    32  H    5.376479   5.678899   4.321769   4.033083   8.321546
    33  H    5.011752   5.331674   4.090496   3.794189   8.161986
    34  C    7.442224   8.950272   8.275374   7.295202   6.081214
    35  H    7.009826   8.532954   8.009336   7.043755   6.031220
    36  H    7.504289   9.190116   8.481406   7.387268   5.180311
    37  H    8.495860   9.939219   9.268342   8.334374   6.894459
    38  C    6.915238   8.184941   7.367345   6.506575   6.676070
    39  H    7.634129   8.870256   7.935960   7.085185   6.989136
    40  H    7.165380   8.203893   7.445750   6.743015   7.650118
    41  C    5.463111   6.799821   5.941119   5.008819   5.978497
    42  H    4.792645   6.162210   5.479224   4.554937   5.960248
    43  H    5.446778   7.028120   6.147210   5.053657   4.993768
    44  C    5.256138   6.221824   5.173045   4.441652   6.927238
    45  O    4.408081   5.332532   4.171726   3.413807   6.797563
    46  N    6.316524   6.956100   5.879413   5.389641   8.157727
    47  H    6.517029   6.881857   5.734182   5.432978   8.886299
    48  H    7.092702   7.768602   6.762985   6.265424   8.490028
    49  Zn   3.053085   4.204351   3.063822   2.027803   6.300856
                   16         17         18         19         20
    16  H    0.000000
    17  H    1.765861   0.000000
    18  H    2.496890   3.103902   0.000000
    19  H    2.504041   2.550584   1.756550   0.000000
    20  H    4.917889   4.772102   2.805541   3.822890   0.000000
    21  H    4.103064   2.669303   3.863911   2.889458   4.220396
    22  H    6.284484   4.909101   5.413511   4.964801   4.250029
    23  H    8.631271   7.034404   8.600889   8.349533   7.474670
    24  H    8.774528   7.371854   8.702761   8.799004   7.387273
    25  H    9.995122   8.451448  10.090188   9.958257   8.899919
    26  H   10.944013   9.541178  10.485102  10.589706   8.676659
    27  H   10.832122   9.287448  10.403144  10.225579   8.751645
    28  H    7.419525   6.122996   6.729484   6.875248   5.021240
    29  H   11.514775  10.196679  10.473321  10.550533   8.236657
    30  H   10.654357   9.586396   9.139068   9.372584   6.617427
    31  O    8.772815   8.072093   6.764641   7.044917   4.278148
    32  H    9.277807   8.723654   7.130167   7.565512   4.569419
    33  H    8.999525   8.233740   7.029450   7.085244   4.782709
    34  C    7.473240   7.752163   6.408651   7.986422   5.117972
    35  H    7.561644   7.662576   6.755744   8.220294   5.476320
    36  H    6.472788   6.888808   5.448983   7.069572   4.511948
    37  H    8.187803   8.615823   7.188106   8.828603   6.067880
    38  C    8.066379   8.207011   6.589492   8.108224   4.717367
    39  H    8.208799   8.515923   6.528669   8.114034   4.729987
    40  H    9.100017   9.163808   7.661596   9.144300   5.668540
    41  C    7.443893   7.314608   5.871730   7.197399   3.621219
    42  H    7.568137   7.243577   6.268408   7.469604   4.096432
    43  H    6.393353   6.326221   4.773446   6.124103   2.640514
    44  C    8.297681   8.052653   6.442486   7.607737   3.805536
    45  O    8.115715   7.669572   6.210936   7.122579   3.421393
    46  N    9.475039   9.331399   7.523272   8.750179   4.929920
    47  H   10.152983   9.948538   8.097852   9.218797   5.420665
    48  H    9.811412   9.796401   7.928491   9.282637   5.507853
    49  Zn   7.549700   6.743546   5.847429   6.291340   3.275437
                   21         22         23         24         25
    21  H    0.000000
    22  H    2.557169   0.000000
    23  H    5.684307   4.236275   0.000000
    24  H    6.463183   5.080086   1.784565   0.000000
    25  H    7.371788   5.963051   1.768190   1.767068   0.000000
    26  H    8.165743   6.162284   3.093284   2.535028   2.489457
    27  H    7.573749   5.498372   2.535527   3.093790   2.489882
    28  H    4.709625   2.869398   2.767604   2.667431   4.020838
    29  H    8.280642   5.804447   4.712136   4.767324   4.999117
    30  H    7.603316   5.141332   5.951812   5.985779   6.765940
    31  O    6.149267   4.349858   7.371859   7.590933   8.712864
    32  H    6.949424   5.278972   8.230820   8.326555   9.506486
    33  H    6.107633   4.316844   7.548068   7.980614   8.963185
    34  C    8.355764   8.164925   9.275472   8.166327   9.930526
    35  H    8.275583   8.002522   8.624761   7.393255   9.141401
    36  H    7.683938   7.790039   9.212005   8.250963  10.008728
    37  H    9.371636   9.253320  10.301783   9.127965  10.883777
    38  C    8.341343   7.785277   9.168539   8.143587   9.892012
    39  H    8.658766   8.213450   9.995486   9.078188  10.820373
    40  H    9.201703   8.431263   9.472985   8.321228  10.038648
    41  C    7.081152   6.300468   7.844553   6.975681   8.698274
    42  H    6.981234   6.052672   7.029727   6.019754   7.752762
    43  H    6.200005   5.720516   7.665748   6.967707   8.684397
    44  C    7.344198   6.175454   8.015762   7.315102   8.933831
    45  O    6.569928   5.147063   7.289504   6.836053   8.350667
    46  N    8.624359   7.393427   9.167278   8.404637   9.989376
    47  H    9.013109   7.605909   9.485052   8.826333  10.325037
    48  H    9.321408   8.232275   9.846188   8.952784  10.580778
    49  Zn   5.113974   3.296019   5.840069   5.809507   7.137494
                   26         27         28         29         30
    26  H    0.000000
    27  H    1.760845   0.000000
    28  H    3.781531   3.853250   0.000000
    29  H    2.932419   2.843990   4.221415   0.000000
    30  H    4.968556   4.929462   4.250040   2.556612   0.000000
    31  O    7.598906   7.384547   5.025162   5.768521   3.433981
    32  H    8.255784   8.162018   5.794455   6.336581   3.858643
    33  H    7.944986   7.517837   5.429271   5.989045   3.762691
    34  C    9.425171  10.389686   6.968638   9.797524   8.661771
    35  H    8.709176   9.763908   6.500251   9.358681   8.496335
    36  H    9.713842  10.532942   6.924180  10.094573   8.907488
    37  H   10.355435  11.391385   8.038073  10.757134   9.613649
    38  C    9.056048   9.977200   6.637791   8.997059   7.599829
    39  H    9.962988  10.795944   7.381723   9.686217   8.063961
    40  H    9.001513  10.063427   7.001961   8.932771   7.623171
    41  C    7.856045   8.628177   5.214963   7.659853   6.225665
    42  H    6.924583   7.808535   4.519955   7.011233   5.903379
    43  H    8.103779   8.704793   5.046960   7.956046   6.498443
    44  C    7.775156   8.430605   5.282815   7.020817   5.226064
    45  O    7.191835   7.620016   4.542095   6.162573   4.204064
    46  N    8.609411   9.347183   6.469387   7.641232   5.726750
    47  H    8.788232   9.442470   6.812355   7.489773   5.399210
    48  H    9.223476  10.083163   7.182871   8.435353   6.641266
    49  Zn   6.228810   6.258475   3.218835   5.129371   3.343248
                   31         32         33         34         35
    31  O    0.000000
    32  H    0.976940   0.000000
    33  H    0.976527   1.615125   0.000000
    34  C    7.762184   7.706147   8.646897   0.000000
    35  H    7.986210   8.029090   8.868226   1.097474   0.000000
    36  H    7.687140   7.688141   8.509787   1.097652   1.778734
    37  H    8.707206   8.578912   9.603400   1.094960   1.769325
    38  C    6.645598   6.468463   7.572868   1.543639   2.196467
    39  H    6.705577   6.409092   7.608084   2.166571   3.089781
    40  H    7.060809   6.827414   8.021490   2.162102   2.525758
    41  C    5.276157   5.233410   6.192924   2.553854   2.818638
    42  H    5.527103   5.622907   6.430218   2.806145   2.624237
    43  H    5.125248   5.182439   5.962174   2.753962   3.095295
    44  C    4.154642   3.950513   5.116651   3.952611   4.271019
    45  O    2.916546   2.861034   3.876314   4.998373   5.217342
    46  N    4.756495   4.298726   5.713310   4.424971   4.865272
    47  H    4.435720   3.833930   5.354574   5.438847   5.869796
    48  H    5.758421   5.282722   6.711515   4.021515   4.541599
    49  Zn   2.068320   2.690352   2.778356   6.293399   6.325778
                   36         37         38         39         40
    36  H    0.000000
    37  H    1.769390   0.000000
    38  C    2.195370   2.182759   0.000000
    39  H    2.523207   2.500208   1.099785   0.000000
    40  H    3.085874   2.488491   1.100463   1.777574   0.000000
    41  C    2.825358   3.505781   1.546773   2.181855   2.185099
    42  H    3.190755   3.802271   2.179783   3.088630   2.512831
    43  H    2.576929   3.769088   2.180311   2.557509   3.089767
    44  C    4.243059   4.780406   2.613956   2.854134   2.907997
    45  O    5.128657   5.916394   3.806347   4.037596   4.163767
    46  N    4.890358   5.018009   2.897020   2.869777   2.834431
    47  H    5.881286   6.010076   3.907718   3.797871   3.787460
    48  H    4.621550   4.424478   2.494763   2.368979   2.210674
    49  Zn   6.223972   7.325585   5.401709   5.739434   5.865466
                   41         42         43         44         45
    41  C    0.000000
    42  H    1.101095   0.000000
    43  H    1.098842   1.756046   0.000000
    44  C    1.518825   2.118805   2.118288   0.000000
    45  O    2.453402   2.777360   2.649803   1.293625   0.000000
    46  N    2.471016   3.109533   3.226721   1.340500   2.273166
    47  H    3.407058   3.975222   4.077130   2.053363   2.504460
    48  H    2.653121   3.323431   3.506058   2.058074   3.197999
    49  Zn   3.879069   3.855373   3.687153   3.188337   1.978838
                   46         47         48         49
    46  N    0.000000
    47  H    1.015245   0.000000
    48  H    1.013815   1.739727   0.000000
    49  Zn   4.243286   4.339445   5.168688   0.000000
 Stoichiometry    C14H27N5O2Zn(2+)
 Framework group  C1[X(C14H27N5O2Zn)]
 Deg. of freedom   141
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        3.291041   -4.442837    1.168363
      2          6           0        3.297876   -3.806682   -0.247789
      3          6           0        2.074267   -2.979388   -0.524259
      4          6           0        1.895148   -1.621771   -0.733719
      5          7           0        0.780545   -3.520867   -0.575876
      6          6           0       -0.122854   -2.525956   -0.802003
      7          7           0        0.523533   -1.344700   -0.901334
      8          6           0       -4.275380   -1.578555    2.884174
      9          6           0       -4.899611   -0.482679    1.994298
     10          6           0       -3.951326    0.039292    0.948186
     11          6           0       -2.618536   -0.229149    0.683704
     12          7           0       -4.323277    0.982121   -0.024155
     13          6           0       -3.256498    1.257516   -0.827187
     14          7           0       -2.192388    0.532619   -0.425319
     15          1           0        3.228825   -3.676425    1.949550
     16          1           0        4.214173   -5.010777    1.323401
     17          1           0        2.453110   -5.139248    1.302899
     18          1           0        4.179075   -3.165722   -0.358561
     19          1           0        3.392552   -4.596908   -1.005519
     20          1           0        2.649033   -0.853412   -0.786644
     21          1           0        0.555821   -4.503904   -0.463965
     22          1           0       -1.186396   -2.681362   -0.890742
     23          1           0       -3.971692   -2.451355    2.292849
     24          1           0       -3.403806   -1.202309    3.433927
     25          1           0       -5.008272   -1.918321    3.622461
     26          1           0       -5.236626    0.351701    2.626345
     27          1           0       -5.798209   -0.880955    1.501286
     28          1           0       -1.955577   -0.891080    1.215604
     29          1           0       -5.246746    1.393328   -0.114822
     30          1           0       -3.281722    1.951471   -1.652164
     31          8           0       -0.401929    0.914633   -3.209081
     32          1           0        0.063906    1.699266   -3.558023
     33          1           0       -0.748212    0.353451   -3.929335
     34          6           0        3.984315    2.255933    3.052970
     35          1           0        3.220368    2.058776    3.815836
     36          1           0        4.430175    1.297519    2.757181
     37          1           0        4.771323    2.857199    3.519911
     38          6           0        3.388469    2.996785    1.836859
     39          1           0        4.191038    3.195256    1.111587
     40          1           0        2.994783    3.966751    2.176265
     41          6           0        2.264968    2.171667    1.166461
     42          1           0        1.445238    2.010317    1.883691
     43          1           0        2.640217    1.171840    0.907637
     44          6           0        1.641698    2.750046   -0.092047
     45          8           0        0.839286    2.049889   -0.826472
     46          7           0        1.924334    4.011171   -0.447886
     47          1           0        1.504129    4.422357   -1.275579
     48          1           0        2.559725    4.582194    0.098036
     49         30           0       -0.314192    0.483214   -1.188159
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.1978387      0.1572924      0.1206902

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.43449 -19.37728 -14.62072 -14.61970 -14.60167
 Alpha  occ. eigenvalues --  -14.58999 -14.58904 -10.56813 -10.49899 -10.49850
 Alpha  occ. eigenvalues --  -10.46172 -10.46144 -10.44197 -10.44073 -10.41853
 Alpha  occ. eigenvalues --  -10.39333 -10.39158 -10.38747 -10.35634 -10.35573
 Alpha  occ. eigenvalues --  -10.34950  -1.30388  -1.29220  -1.26301  -1.26170
 Alpha  occ. eigenvalues --   -1.16114  -1.12217  -1.12018  -1.01058  -1.00984
 Alpha  occ. eigenvalues --   -1.00515  -0.94136  -0.94043  -0.91697  -0.86921
 Alpha  occ. eigenvalues --   -0.86638  -0.86294  -0.85326  -0.84782  -0.84527
 Alpha  occ. eigenvalues --   -0.83976  -0.83811  -0.83242  -0.82881  -0.82398
 Alpha  occ. eigenvalues --   -0.82301  -0.81188  -0.79802  -0.78273  -0.76494
 Alpha  occ. eigenvalues --   -0.76398  -0.73670  -0.69907  -0.69477  -0.68902
 Alpha  occ. eigenvalues --   -0.68708  -0.67821  -0.67612  -0.66582  -0.66233
 Alpha  occ. eigenvalues --   -0.66127  -0.64380  -0.64082  -0.63869  -0.63164
 Alpha  occ. eigenvalues --   -0.62630  -0.60643  -0.60399  -0.60149  -0.58283
 Alpha  occ. eigenvalues --   -0.57706  -0.56638  -0.56279  -0.55817  -0.54710
 Alpha  occ. eigenvalues --   -0.54418  -0.54259  -0.53742  -0.53530  -0.53146
 Alpha  occ. eigenvalues --   -0.52866  -0.52707  -0.52279  -0.51833  -0.46239
 Alpha  occ. eigenvalues --   -0.46025
 Alpha virt. eigenvalues --   -0.24600  -0.23249  -0.22945  -0.22732  -0.18841
 Alpha virt. eigenvalues --   -0.18486  -0.18230  -0.17694  -0.16115  -0.12362
 Alpha virt. eigenvalues --   -0.12067  -0.11696  -0.10845  -0.10129  -0.09688
 Alpha virt. eigenvalues --   -0.08830  -0.08617  -0.08137  -0.07134  -0.06541
 Alpha virt. eigenvalues --   -0.05783  -0.04793  -0.04160  -0.03855  -0.03513
 Alpha virt. eigenvalues --   -0.03149  -0.02522  -0.02336  -0.01883  -0.01221
 Alpha virt. eigenvalues --   -0.00733  -0.00411   0.00155   0.01113   0.01312
 Alpha virt. eigenvalues --    0.01697   0.02252   0.02395   0.02676   0.02944
 Alpha virt. eigenvalues --    0.03208   0.03355   0.03973   0.04315   0.04573
 Alpha virt. eigenvalues --    0.05146   0.05332   0.05883   0.06524   0.06926
 Alpha virt. eigenvalues --    0.08064   0.08411   0.08648   0.09166   0.10038
 Alpha virt. eigenvalues --    0.10435   0.10732   0.11145   0.11483   0.11771
 Alpha virt. eigenvalues --    0.12482   0.12808   0.12903   0.13525   0.13831
 Alpha virt. eigenvalues --    0.14836   0.15205   0.15564   0.16698   0.17318
 Alpha virt. eigenvalues --    0.17794   0.18098   0.19555   0.19660   0.20150
 Alpha virt. eigenvalues --    0.20738   0.21474   0.21855   0.23155   0.23457
 Alpha virt. eigenvalues --    0.24706   0.25528   0.26019   0.26156   0.26423
 Alpha virt. eigenvalues --    0.27095   0.27791   0.28386   0.28714   0.29427
 Alpha virt. eigenvalues --    0.30390   0.31236   0.31760   0.32090   0.32558
 Alpha virt. eigenvalues --    0.32856   0.33522   0.33791   0.35319   0.37126
 Alpha virt. eigenvalues --    0.39377   0.41398   0.42782   0.43967   0.45366
 Alpha virt. eigenvalues --    0.46924   0.48627   0.50086   0.51129   0.53605
 Alpha virt. eigenvalues --    0.54595   0.56667   0.57815   0.61352   0.62647
 Alpha virt. eigenvalues --    0.62847   0.64585   0.66309   0.67617   0.67751
 Alpha virt. eigenvalues --    0.69970   0.70756   0.72421   0.75041   0.76396
 Alpha virt. eigenvalues --    0.78332   0.80937   0.82354   0.82779   0.84563
 Alpha virt. eigenvalues --    0.86750   0.87116   0.89242   0.89536   0.89676
 Alpha virt. eigenvalues --    0.92343   0.92491   0.93380   0.93596   0.93703
 Alpha virt. eigenvalues --    0.94703   0.95897   0.96338   0.96426   0.97041
 Alpha virt. eigenvalues --    0.97404   0.97777   0.97998   0.98399   0.99530
 Alpha virt. eigenvalues --    1.00082   1.00945   1.03385   1.06037   1.08740
 Alpha virt. eigenvalues --    1.09728   1.18603   1.20177   1.21026   1.22075
 Alpha virt. eigenvalues --    1.26913   1.28541   1.29592   1.32334   1.34403
 Alpha virt. eigenvalues --    1.36137   1.39446   1.41544   1.49595   1.51321
 Alpha virt. eigenvalues --    1.56470   1.62053   1.62771   1.79565   8.81862
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    5.305437   0.326070  -0.072589  -0.008596  -0.000111   0.000895
     2  C    0.326070   5.242894   0.325371  -0.042590  -0.037936   0.002838
     3  C   -0.072589   0.325371   4.737161   0.493004   0.370204  -0.093826
     4  C   -0.008596  -0.042590   0.493004   5.418314  -0.056321  -0.205976
     5  N   -0.000111  -0.037936   0.370204  -0.056321   6.493403   0.431262
     6  C    0.000895   0.002838  -0.093826  -0.205976   0.431262   5.182367
     7  N   -0.000442   0.001006  -0.090217   0.384288  -0.087176   0.464862
     8  C    0.000000   0.000000   0.000000   0.000000  -0.000001  -0.000015
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000048
    10  C    0.000000   0.000000  -0.000009  -0.000014  -0.000001   0.000358
    11  C    0.000000   0.000001  -0.000134  -0.000180  -0.000199   0.003951
    12  N    0.000000   0.000000   0.000000   0.000001   0.000000  -0.000064
    13  C    0.000000   0.000000   0.000001   0.000017  -0.000001   0.000090
    14  N    0.000000   0.000000   0.000007   0.000576   0.000046   0.000060
    15  H    0.375654  -0.038544  -0.001632   0.001828  -0.000526  -0.000102
    16  H    0.374188  -0.027354   0.004921  -0.000094   0.000087  -0.000004
    17  H    0.372514  -0.033449  -0.006246   0.000146   0.002789   0.000204
    18  H   -0.035489   0.377547  -0.031087  -0.001232   0.003264   0.000149
    19  H   -0.038589   0.363417  -0.020561   0.002080  -0.006080   0.000359
    20  H    0.000403  -0.001981  -0.010354   0.335834   0.001969   0.005891
    21  H    0.000908  -0.004243  -0.014729   0.009209   0.296086  -0.026975
    22  H   -0.000007  -0.000375  -0.003373   0.005758  -0.022271   0.326124
    23  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000027
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000003
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000027   0.000091   0.000020   0.000916
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000007
    31  O    0.000000  -0.000001  -0.000168  -0.000466   0.000011  -0.000359
    32  H    0.000000   0.000000   0.000001  -0.000018   0.000000   0.000002
    33  H    0.000000   0.000000   0.000001  -0.000005   0.000000   0.000023
    34  C    0.000000   0.000000  -0.000001   0.000007   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000001  -0.000002   0.000009   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000000  -0.000001  -0.000002  -0.000081   0.000000   0.000001
    39  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    41  C    0.000002   0.000004   0.000062   0.000194  -0.000006  -0.000001
    42  H    0.000000   0.000000  -0.000007  -0.000066   0.000000  -0.000004
    43  H    0.000002  -0.000002   0.000183   0.002774  -0.000001   0.000004
    44  C    0.000000  -0.000001   0.000009   0.000370   0.000001   0.000059
    45  O    0.000000  -0.000002  -0.000109  -0.000278   0.000004   0.000155
    46  N    0.000000   0.000000  -0.000001  -0.000033   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    49  Zn  -0.000119  -0.001277   0.000572  -0.002040  -0.000024  -0.015614
               7          8          9         10         11         12
     1  C   -0.000442   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.001006   0.000000   0.000000   0.000000   0.000001   0.000000
     3  C   -0.090217   0.000000   0.000000  -0.000009  -0.000134   0.000000
     4  C    0.384288   0.000000   0.000000  -0.000014  -0.000180   0.000001
     5  N   -0.087176  -0.000001   0.000000  -0.000001  -0.000199   0.000000
     6  C    0.464862  -0.000015   0.000048   0.000358   0.003951  -0.000064
     7  N    6.576261  -0.000002   0.000000   0.000013  -0.000339   0.000008
     8  C   -0.000002   5.287091   0.331375  -0.064620   0.005601   0.003555
     9  C    0.000000   0.331375   5.215261   0.329111  -0.079292  -0.027068
    10  C    0.000013  -0.064620   0.329111   4.781036   0.509507   0.356302
    11  C   -0.000339   0.005601  -0.079292   0.509507   5.420391  -0.060574
    12  N    0.000008   0.003555  -0.027068   0.356302  -0.060574   6.479992
    13  C    0.000412  -0.000514   0.003540  -0.086966  -0.202611   0.437195
    14  N   -0.011007  -0.000465   0.004186  -0.091677   0.355712  -0.087154
    15  H   -0.000049   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000005   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000224   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H   -0.000149   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H   -0.018357   0.000000   0.000000   0.000000   0.000002   0.000000
    21  H    0.004518   0.000000   0.000000   0.000000   0.000016   0.000000
    22  H   -0.013233  -0.000009   0.000000  -0.000004   0.000867   0.000005
    23  H    0.000000   0.374247  -0.034190  -0.006487   0.004753  -0.000006
    24  H    0.000000   0.374427  -0.033581  -0.006832   0.005401   0.000001
    25  H    0.000000   0.367953  -0.022704   0.004163  -0.000190  -0.000068
    26  H    0.000000  -0.035321   0.370028  -0.025450  -0.000724  -0.003591
    27  H    0.000000  -0.036427   0.368021  -0.022681   0.001099  -0.003687
    28  H    0.000185   0.001645  -0.001534  -0.015235   0.339573   0.001848
    29  H    0.000000   0.000095  -0.002980  -0.014093   0.009492   0.297540
    30  H   -0.000006   0.000001  -0.000245  -0.002628   0.004757  -0.020805
    31  O   -0.005701   0.000000   0.000000  -0.000060   0.000058   0.000044
    32  H    0.000156   0.000000   0.000000   0.000000  -0.000004   0.000000
    33  H    0.000165   0.000000   0.000000   0.000003  -0.000013   0.000000
    34  C    0.000001   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000009   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  C    0.000418   0.000000   0.000000  -0.000003  -0.000028   0.000000
    42  H   -0.000038   0.000000   0.000000  -0.000001   0.000004   0.000000
    43  H   -0.000110   0.000000   0.000000   0.000000  -0.000007   0.000000
    44  C   -0.000427   0.000000   0.000000   0.000008   0.000052   0.000001
    45  O   -0.004767   0.000000   0.000000  -0.000081  -0.000061   0.000003
    46  N   -0.000002   0.000000   0.000000   0.000000   0.000001   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Zn   0.176015   0.000477  -0.001808  -0.000907  -0.001190  -0.000928
              13         14         15         16         17         18
     1  C    0.000000   0.000000   0.375654   0.374188   0.372514  -0.035489
     2  C    0.000000   0.000000  -0.038544  -0.027354  -0.033449   0.377547
     3  C    0.000001   0.000007  -0.001632   0.004921  -0.006246  -0.031087
     4  C    0.000017   0.000576   0.001828  -0.000094   0.000146  -0.001232
     5  N   -0.000001   0.000046  -0.000526   0.000087   0.002789   0.003264
     6  C    0.000090   0.000060  -0.000102  -0.000004   0.000204   0.000149
     7  N    0.000412  -0.011007  -0.000049   0.000001   0.000005   0.000224
     8  C   -0.000514  -0.000465   0.000000   0.000000   0.000000   0.000000
     9  C    0.003540   0.004186   0.000000   0.000000   0.000000   0.000000
    10  C   -0.086966  -0.091677   0.000000   0.000000   0.000000   0.000000
    11  C   -0.202611   0.355712   0.000000   0.000000   0.000000   0.000000
    12  N    0.437195  -0.087154   0.000000   0.000000   0.000000   0.000000
    13  C    5.156064   0.471940   0.000000   0.000000   0.000000   0.000000
    14  N    0.471940   6.608696   0.000000   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.491589  -0.017580  -0.022731  -0.003115
    16  H    0.000000   0.000000  -0.017580   0.434602  -0.017830  -0.001883
    17  H    0.000000   0.000000  -0.022731  -0.017830   0.511123   0.002931
    18  H    0.000000   0.000000  -0.003115  -0.001883   0.002931   0.479616
    19  H    0.000000   0.000000   0.003177  -0.002230  -0.003062  -0.023540
    20  H    0.000000  -0.000004   0.000015   0.000000  -0.000001   0.000622
    21  H    0.000000   0.000000   0.000005  -0.000040   0.001319   0.000071
    22  H   -0.000017   0.000184   0.000000   0.000000   0.000002   0.000001
    23  H    0.000012  -0.000011   0.000000   0.000000   0.000000   0.000000
    24  H    0.000013   0.000010   0.000000   0.000000   0.000000   0.000000
    25  H    0.000004  -0.000004   0.000000   0.000000   0.000000   0.000000
    26  H    0.000617  -0.000067   0.000000   0.000000   0.000000   0.000000
    27  H    0.000608  -0.000086   0.000000   0.000000   0.000000   0.000000
    28  H    0.005704  -0.020959   0.000000   0.000000   0.000000   0.000000
    29  H   -0.027745   0.004646   0.000000   0.000000   0.000000   0.000000
    30  H    0.330251  -0.013332   0.000000   0.000000   0.000000   0.000000
    31  O   -0.000124  -0.005174   0.000000   0.000000   0.000000   0.000000
    32  H   -0.000043   0.000133   0.000000   0.000000   0.000000   0.000000
    33  H   -0.000004   0.000012   0.000000   0.000000   0.000000   0.000000
    34  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  C   -0.000005  -0.000149  -0.000001   0.000000   0.000000   0.000000
    42  H   -0.000003  -0.000005   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000  -0.000004   0.000000   0.000000   0.000000   0.000002
    44  C   -0.000035   0.000024   0.000000   0.000000   0.000000   0.000000
    45  O   -0.000498  -0.004422   0.000000   0.000000   0.000000   0.000000
    46  N   -0.000003   0.000007   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Zn  -0.016435   0.181808   0.000192  -0.000008   0.000025   0.000173
              19         20         21         22         23         24
     1  C   -0.038589   0.000403   0.000908  -0.000007   0.000000   0.000000
     2  C    0.363417  -0.001981  -0.004243  -0.000375   0.000000   0.000000
     3  C   -0.020561  -0.010354  -0.014729  -0.003373   0.000000   0.000000
     4  C    0.002080   0.335834   0.009209   0.005758   0.000000   0.000000
     5  N   -0.006080   0.001969   0.296086  -0.022271  -0.000001   0.000000
     6  C    0.000359   0.005891  -0.026975   0.326124   0.000027   0.000003
     7  N   -0.000149  -0.018357   0.004518  -0.013233   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000  -0.000009   0.374247   0.374427
     9  C    0.000000   0.000000   0.000000   0.000000  -0.034190  -0.033581
    10  C    0.000000   0.000000   0.000000  -0.000004  -0.006487  -0.006832
    11  C    0.000000   0.000002   0.000016   0.000867   0.004753   0.005401
    12  N    0.000000   0.000000   0.000000   0.000005  -0.000006   0.000001
    13  C    0.000000   0.000000   0.000000  -0.000017   0.000012   0.000013
    14  N    0.000000  -0.000004   0.000000   0.000184  -0.000011   0.000010
    15  H    0.003177   0.000015   0.000005   0.000000   0.000000   0.000000
    16  H   -0.002230   0.000000  -0.000040   0.000000   0.000000   0.000000
    17  H   -0.003062  -0.000001   0.001319   0.000002   0.000000   0.000000
    18  H   -0.023540   0.000622   0.000071   0.000001   0.000000   0.000000
    19  H    0.488877   0.000076   0.000237   0.000000   0.000000   0.000000
    20  H    0.000076   0.411422  -0.000053  -0.000058   0.000000   0.000000
    21  H    0.000237  -0.000053   0.363337   0.000981   0.000000   0.000000
    22  H    0.000000  -0.000058   0.000981   0.410510  -0.000002   0.000000
    23  H    0.000000   0.000000   0.000000  -0.000002   0.504960  -0.024130
    24  H    0.000000   0.000000   0.000000   0.000000  -0.024130   0.498183
    25  H    0.000000   0.000000   0.000000   0.000000  -0.018500  -0.018634
    26  H    0.000000   0.000000   0.000000   0.000000   0.003069  -0.003400
    27  H    0.000000   0.000000   0.000000   0.000000  -0.003447   0.003024
    28  H    0.000000   0.000001  -0.000002  -0.000684  -0.000179   0.000173
    29  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000001
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  O    0.000000   0.000021   0.000000  -0.000006   0.000000   0.000000
    32  H    0.000000  -0.000003   0.000000   0.000000   0.000000   0.000000
    33  H    0.000000   0.000000   0.000000  -0.000005   0.000000   0.000000
    34  C    0.000000   0.000003   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000000   0.000010   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000  -0.000001   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  C    0.000000  -0.000826   0.000000   0.000000   0.000000   0.000000
    42  H    0.000000   0.000001   0.000000   0.000000   0.000000   0.000000
    43  H    0.000000   0.000411   0.000000   0.000000   0.000000   0.000000
    44  C    0.000000   0.000318   0.000000   0.000000   0.000000   0.000000
    45  O    0.000000   0.000376   0.000000  -0.000001   0.000000   0.000000
    46  N    0.000000   0.000005   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Zn   0.000182   0.001191   0.000668   0.004277   0.000240   0.000234
              25         26         27         28         29         30
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     3  C    0.000000   0.000000   0.000000   0.000027   0.000000   0.000000
     4  C    0.000000   0.000000   0.000000   0.000091   0.000000   0.000000
     5  N    0.000000   0.000000   0.000000   0.000020   0.000000   0.000000
     6  C    0.000000   0.000000   0.000000   0.000916   0.000000  -0.000007
     7  N    0.000000   0.000000   0.000000   0.000185   0.000000  -0.000006
     8  C    0.367953  -0.035321  -0.036427   0.001645   0.000095   0.000001
     9  C   -0.022704   0.370028   0.368021  -0.001534  -0.002980  -0.000245
    10  C    0.004163  -0.025450  -0.022681  -0.015235  -0.014093  -0.002628
    11  C   -0.000190  -0.000724   0.001099   0.339573   0.009492   0.004757
    12  N   -0.000068  -0.003591  -0.003687   0.001848   0.297540  -0.020805
    13  C    0.000004   0.000617   0.000608   0.005704  -0.027745   0.330251
    14  N   -0.000004  -0.000067  -0.000086  -0.020959   0.004646  -0.013332
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000000   0.000000   0.000001   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000  -0.000684   0.000000   0.000000
    23  H   -0.018500   0.003069  -0.003447  -0.000179   0.000001   0.000000
    24  H   -0.018634  -0.003400   0.003024   0.000173   0.000001   0.000000
    25  H    0.442429  -0.001659  -0.001727   0.000011  -0.000002   0.000000
    26  H   -0.001659   0.482159  -0.029257   0.000076   0.000113   0.000000
    27  H   -0.001727  -0.029257   0.487179   0.000092   0.000333  -0.000001
    28  H    0.000011   0.000076   0.000092   0.404388  -0.000047  -0.000062
    29  H   -0.000002   0.000113   0.000333  -0.000047   0.360411   0.000866
    30  H    0.000000   0.000000  -0.000001  -0.000062   0.000866   0.411817
    31  O    0.000000   0.000000   0.000000   0.000000   0.000000   0.000337
    32  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000020
    33  H    0.000000   0.000000   0.000000   0.000000   0.000000  -0.000032
    34  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    35  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    36  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    37  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    38  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    39  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    40  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    41  C    0.000000   0.000000   0.000000  -0.000004   0.000000   0.000000
    42  H    0.000000   0.000000   0.000000  -0.000002   0.000000   0.000000
    43  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    44  C    0.000000   0.000000   0.000000  -0.000005   0.000000  -0.000016
    45  O    0.000000   0.000000   0.000000   0.000014   0.000000   0.000002
    46  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    47  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    49  Zn  -0.000015   0.000087   0.000122   0.000583   0.000710   0.005803
              31         32         33         34         35         36
     1  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C   -0.000001   0.000000   0.000000   0.000000   0.000000   0.000001
     3  C   -0.000168   0.000001   0.000001  -0.000001   0.000000  -0.000002
     4  C   -0.000466  -0.000018  -0.000005   0.000007   0.000000   0.000009
     5  N    0.000011   0.000000   0.000000   0.000000   0.000000   0.000000
     6  C   -0.000359   0.000002   0.000023   0.000000   0.000000   0.000000
     7  N   -0.005701   0.000156   0.000165   0.000001   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C   -0.000060   0.000000   0.000003   0.000000   0.000000   0.000000
    11  C    0.000058  -0.000004  -0.000013   0.000000   0.000000   0.000000
    12  N    0.000044   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C   -0.000124  -0.000043  -0.000004   0.000000   0.000000   0.000000
    14  N   -0.005174   0.000133   0.000012   0.000000   0.000000   0.000000
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000021  -0.000003   0.000000   0.000003   0.000000  -0.000001
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H   -0.000006   0.000000  -0.000005   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000337  -0.000020  -0.000032   0.000000   0.000000   0.000000
    31  O    8.154417   0.264908   0.267907   0.000000   0.000000   0.000000
    32  H    0.264908   0.295582  -0.020238   0.000000   0.000000   0.000000
    33  H    0.267907  -0.020238   0.296475   0.000000   0.000000   0.000000
    34  C    0.000000   0.000000   0.000000   5.289940   0.376865   0.375035
    35  H    0.000000   0.000000   0.000000   0.376865   0.498301  -0.023168
    36  H    0.000000   0.000000   0.000000   0.375035  -0.023168   0.505626
    37  H    0.000000   0.000000   0.000000   0.371300  -0.017645  -0.017792
    38  C    0.000000   0.000000   0.000000   0.328980  -0.037187  -0.035262
    39  H    0.000000   0.000000   0.000000  -0.036594   0.003476  -0.003814
    40  H    0.000000   0.000000   0.000000  -0.037240  -0.003815   0.003575
    41  C   -0.000029   0.000005   0.000001  -0.051201  -0.004190  -0.005924
    42  H    0.000000   0.000000   0.000000   0.000092   0.003351  -0.000263
    43  H   -0.000002   0.000000   0.000000   0.001093  -0.000427   0.004179
    44  C   -0.000693   0.000091   0.000008   0.002418   0.000244   0.000197
    45  O   -0.006586   0.001366   0.000144  -0.000200   0.000000   0.000000
    46  N    0.000011  -0.000017   0.000000   0.000490   0.000001   0.000006
    47  H   -0.000007   0.000013   0.000000  -0.000022   0.000000   0.000000
    48  H    0.000000   0.000000   0.000000  -0.000321   0.000009   0.000014
    49  Zn   0.109887  -0.002496  -0.002597  -0.000106   0.000147   0.000152
              37         38         39         40         41         42
     1  C    0.000000   0.000000   0.000000   0.000000   0.000002   0.000000
     2  C    0.000000  -0.000001   0.000000   0.000000   0.000004   0.000000
     3  C    0.000000  -0.000002   0.000000   0.000000   0.000062  -0.000007
     4  C    0.000000  -0.000081  -0.000002   0.000001   0.000194  -0.000066
     5  N    0.000000   0.000000   0.000000   0.000000  -0.000006   0.000000
     6  C    0.000000   0.000001   0.000000   0.000000  -0.000001  -0.000004
     7  N    0.000000   0.000009   0.000000   0.000000   0.000418  -0.000038
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000000   0.000000   0.000000  -0.000003  -0.000001
    11  C    0.000000   0.000000   0.000000   0.000000  -0.000028   0.000004
    12  N    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    13  C    0.000000   0.000000   0.000000   0.000000  -0.000005  -0.000003
    14  N    0.000000  -0.000001   0.000000   0.000000  -0.000149  -0.000005
    15  H    0.000000   0.000000   0.000000   0.000000  -0.000001   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000000   0.000010  -0.000001   0.000000  -0.000826   0.000001
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000   0.000000   0.000000   0.000000  -0.000004  -0.000002
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    31  O    0.000000   0.000000   0.000000   0.000000  -0.000029   0.000000
    32  H    0.000000   0.000000   0.000000   0.000000   0.000005   0.000000
    33  H    0.000000   0.000000   0.000000   0.000000   0.000001   0.000000
    34  C    0.371300   0.328980  -0.036594  -0.037240  -0.051201   0.000092
    35  H   -0.017645  -0.037187   0.003476  -0.003815  -0.004190   0.003351
    36  H   -0.017792  -0.035262  -0.003814   0.003575  -0.005924  -0.000263
    37  H    0.447525  -0.026784  -0.001604  -0.001857   0.003294   0.000043
    38  C   -0.026784   5.147188   0.380495   0.372924   0.279121  -0.034438
    39  H   -0.001604   0.380495   0.528892  -0.032820  -0.041867   0.003344
    40  H   -0.001857   0.372924  -0.032820   0.537423  -0.033680  -0.004475
    41  C    0.003294   0.279121  -0.041867  -0.033680   5.350182   0.365215
    42  H    0.000043  -0.034438   0.003344  -0.004475   0.365215   0.466442
    43  H    0.000060  -0.039248  -0.004113   0.003582   0.364563  -0.024099
    44  C   -0.000128  -0.040263  -0.001366  -0.004510   0.278336  -0.028216
    45  O    0.000000   0.002796  -0.000003  -0.000027  -0.046280  -0.001230
    46  N    0.000006   0.014781  -0.001257  -0.001756  -0.061254  -0.002102
    47  H    0.000000  -0.000431  -0.000002   0.000050   0.005219  -0.000094
    48  H    0.000000   0.012689   0.000853   0.005549  -0.005205   0.000279
    49  Zn   0.000008  -0.001610   0.000490   0.000192   0.008052   0.003667
              43         44         45         46         47         48
     1  C    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
     2  C   -0.000002  -0.000001  -0.000002   0.000000   0.000000   0.000000
     3  C    0.000183   0.000009  -0.000109  -0.000001   0.000000   0.000000
     4  C    0.002774   0.000370  -0.000278  -0.000033   0.000000   0.000001
     5  N   -0.000001   0.000001   0.000004   0.000000   0.000000   0.000000
     6  C    0.000004   0.000059   0.000155   0.000000   0.000000   0.000000
     7  N   -0.000110  -0.000427  -0.004767  -0.000002   0.000000   0.000000
     8  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
     9  C    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    10  C    0.000000   0.000008  -0.000081   0.000000   0.000000   0.000000
    11  C   -0.000007   0.000052  -0.000061   0.000001   0.000000   0.000000
    12  N    0.000000   0.000001   0.000003   0.000000   0.000000   0.000000
    13  C    0.000000  -0.000035  -0.000498  -0.000003   0.000000   0.000000
    14  N   -0.000004   0.000024  -0.004422   0.000007  -0.000001   0.000000
    15  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    16  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    17  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    18  H    0.000002   0.000000   0.000000   0.000000   0.000000   0.000000
    19  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    20  H    0.000411   0.000318   0.000376   0.000005   0.000000   0.000000
    21  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    22  H    0.000000   0.000000  -0.000001   0.000000   0.000000   0.000000
    23  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    24  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    25  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    26  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    27  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    28  H    0.000000  -0.000005   0.000014   0.000000   0.000000   0.000000
    29  H    0.000000   0.000000   0.000000   0.000000   0.000000   0.000000
    30  H    0.000000  -0.000016   0.000002   0.000000   0.000000   0.000000
    31  O   -0.000002  -0.000693  -0.006586   0.000011  -0.000007   0.000000
    32  H    0.000000   0.000091   0.001366  -0.000017   0.000013   0.000000
    33  H    0.000000   0.000008   0.000144   0.000000   0.000000   0.000000
    34  C    0.001093   0.002418  -0.000200   0.000490  -0.000022  -0.000321
    35  H   -0.000427   0.000244   0.000000   0.000001   0.000000   0.000009
    36  H    0.004179   0.000197   0.000000   0.000006   0.000000   0.000014
    37  H    0.000060  -0.000128   0.000000   0.000006   0.000000   0.000000
    38  C   -0.039248  -0.040263   0.002796   0.014781  -0.000431   0.012689
    39  H   -0.004113  -0.001366  -0.000003  -0.001257  -0.000002   0.000853
    40  H    0.003582  -0.004510  -0.000027  -0.001756   0.000050   0.005549
    41  C    0.364563   0.278336  -0.046280  -0.061254   0.005219  -0.005205
    42  H   -0.024099  -0.028216  -0.001230  -0.002102  -0.000094   0.000279
    43  H    0.493669  -0.032996  -0.001669   0.000290  -0.000079   0.000375
    44  C   -0.032996   4.685974   0.436740   0.396040  -0.024211  -0.024430
    45  O   -0.001669   0.436740   8.075753  -0.083270   0.001671   0.002338
    46  N    0.000290   0.396040  -0.083270   6.695365   0.310843   0.299478
    47  H   -0.000079  -0.024211   0.001671   0.310843   0.353015  -0.013554
    48  H    0.000375  -0.024430   0.002338   0.299478  -0.013554   0.328912
    49  Zn   0.002428  -0.021055   0.158003  -0.000281   0.000487   0.000576
              49
     1  C   -0.000119
     2  C   -0.001277
     3  C    0.000572
     4  C   -0.002040
     5  N   -0.000024
     6  C   -0.015614
     7  N    0.176015
     8  C    0.000477
     9  C   -0.001808
    10  C   -0.000907
    11  C   -0.001190
    12  N   -0.000928
    13  C   -0.016435
    14  N    0.181808
    15  H    0.000192
    16  H   -0.000008
    17  H    0.000025
    18  H    0.000173
    19  H    0.000182
    20  H    0.001191
    21  H    0.000668
    22  H    0.004277
    23  H    0.000240
    24  H    0.000234
    25  H   -0.000015
    26  H    0.000087
    27  H    0.000122
    28  H    0.000583
    29  H    0.000710
    30  H    0.005803
    31  O    0.109887
    32  H   -0.002496
    33  H   -0.002597
    34  C   -0.000106
    35  H    0.000147
    36  H    0.000152
    37  H    0.000008
    38  C   -0.001610
    39  H    0.000490
    40  H    0.000192
    41  C    0.008052
    42  H    0.003667
    43  H    0.002428
    44  C   -0.021055
    45  O    0.158003
    46  N   -0.000281
    47  H    0.000487
    48  H    0.000576
    49  Zn  10.261355
 Mulliken charges:
               1
     1  C   -0.600133
     2  C   -0.451393
     3  C    0.413524
     4  C   -0.336508
     5  N   -0.388491
     6  C   -0.077700
     7  N   -0.376525
     8  C   -0.609093
     9  C   -0.418166
    10  C    0.357246
    11  C   -0.315690
    12  N   -0.372547
    13  C   -0.071463
    14  N   -0.393523
    15  H    0.211818
    16  H    0.253226
    17  H    0.192262
    18  H    0.231747
    19  H    0.235808
    20  H    0.273070
    21  H    0.368687
    22  H    0.291339
    23  H    0.199645
    24  H    0.205106
    25  H    0.248944
    26  H    0.243318
    27  H    0.236833
    28  H    0.283367
    29  H    0.370660
    30  H    0.283317
    31  O   -0.778225
    32  H    0.460582
    33  H    0.458154
    34  C   -0.620540
    35  H    0.204039
    36  H    0.197433
    37  H    0.243573
    38  C   -0.323685
    39  H    0.205892
    40  H    0.196885
    41  C   -0.404013
    42  H    0.252603
    43  H    0.229142
    44  C    0.377463
    45  O   -0.529882
    46  N   -0.567349
    47  H    0.367103
    48  H    0.392437
    49  Zn   1.149705
 Sum of Mulliken charges =   2.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.057172
     2  C    0.016162
     3  C    0.413524
     4  C   -0.063438
     5  N   -0.019805
     6  C    0.213639
     7  N   -0.376525
     8  C    0.044602
     9  C    0.061985
    10  C    0.357246
    11  C   -0.032323
    12  N   -0.001887
    13  C    0.211854
    14  N   -0.393523
    31  O    0.140512
    34  C    0.024504
    38  C    0.079091
    41  C    0.077732
    44  C    0.377463
    45  O   -0.529882
    46  N    0.192191
    49  Zn   1.149705
 Electronic spatial extent (au):  <R**2>=          10109.6191
 Charge=              2.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3914    Y=              2.9609    Z=             -4.9883  Tot=              6.2745
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -38.7832   YY=            -43.2063   ZZ=            -90.0484
   XY=              1.9907   XZ=              2.7707   YZ=             -7.7061
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             18.5627   YY=             14.1397   ZZ=            -32.7024
   XY=              1.9907   XZ=              2.7707   YZ=             -7.7061
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -209.4191  YYY=             34.6195  ZZZ=           -163.9359  XYY=            133.2621
  XXY=             64.2921  XXZ=             48.5485  XZZ=            -32.4579  YZZ=             60.0283
  YYZ=            -51.3751  XYZ=             32.2776
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -4454.5273 YYYY=          -2926.8460 ZZZZ=          -1409.8509 XXXY=           -210.3638
 XXXZ=            -97.6116 YYYX=            109.1788 YYYZ=           -109.8161 ZZZX=             56.7946
 ZZZY=           -171.5531 XXYY=          -1252.2272 XXZZ=          -1163.7725 YYZZ=           -961.2533
 XXYZ=            -40.5222 YYXZ=             62.3828 ZZXY=             90.2497
 N-N= 1.914574938666D+03 E-N=-6.290549502289D+03  KE= 1.082920853807D+03
 1\1\GINC-LONG-70A4001LUX\FOpt\RB3LYP\LANL2DZ\C14H27N5O2Zn1(2+)\LONG\21
 -Apr-2020\0\\# opt b3lyp/lanl2dz geom=connectivity\\Title Card Require
 d\\2,1\C,-4.0620889158,3.3077266378,1.8275836951\C,-4.0545846729,2.929
 031176,0.3220064402\C,-2.6986168351,2.5068491183,-0.169096519\C,-2.210
 6683672,1.2957243917,-0.6318756209\N,-1.5916794504,3.3691905202,-0.194
 3690565\C,-0.4975494116,2.6955438955,-0.6484513763\N,-0.8374906557,1.4
 182976461,-0.924366339\C,4.1120063472,2.2869124961,2.5630846553\C,4.89
 4880133,1.5511490892,1.4548207583\C,4.0045688023,0.9748847019,0.386498
 042\C,2.6271072049,0.9239619617,0.2510422922\N,4.4980709808,0.33198705
 ,-0.7606113813\C,3.4571147754,-0.0798892549,-1.5387426761\N,2.29292488
 07,0.2663999842,-0.9521866779\H,-3.7328743947,2.4687535378,2.451486000
 1\H,-5.0765731009,3.5813958974,2.1353032265\H,-3.4138159223,4.16810806
 57,2.0390094081\H,-4.7558833173,2.1062483193,0.1464452111\H,-4.4185974
 358,3.7783798821,-0.2727010128\H,-2.7518496381,0.3757278199,-0.7810283
 554\H,-1.6075636834,4.3453772152,0.0816622737\H,0.4795826867,3.1362367
 519,-0.7674041851\H,3.5430253806,3.1332604276,2.1585724164\H,3.4213446
 781,1.6119965064,3.0835699183\H,4.8087514047,2.6830496643,3.3082431731
 \H,5.4905728087,0.7435182886,1.9044149723\H,5.6118707392,2.2449522505,
 0.9925178811\H,1.8782079593,1.2944108175,0.9311161312\H,5.480547702,0.
 1971604175,-0.9766394907\H,3.569802489,-0.6005397535,-2.4763040811\O,0
 .3802634472,-0.1169566065,-3.6532546863\H,0.0906120894,-0.9292633808,-
 4.1122444418\H,0.5016846067,0.6238776041,-4.2777752171\C,-2.8778886314
 ,-3.5518779139,2.4979450096\H,-2.1133703944,-3.2872706725,3.2395278164
 \H,-3.575094922,-2.7089645335,2.4071704623\H,-3.4396814098,-4.40540604
 02,2.8914115083\C,-2.2434821806,-3.9046390638,1.1356276701\H,-3.041071
 6237,-4.1866748716,0.4328947789\H,-1.5892547073,-4.7792429094,1.270067
 7672\C,-1.433638761,-2.717177462,0.564143507\H,-0.6111272695,-2.464673
 1355,1.2512578167\H,-2.0693329091,-1.8223297285,0.5132009119\C,-0.8173
 965018,-2.9013210359,-0.8117804044\O,-0.2924157028,-1.9065175646,-1.45
 07068645\N,-0.8130983797,-4.1179380354,-1.3745979224\H,-0.3902552298,-
 4.2656561995,-2.2856996112\H,-1.2283034477,-4.9157247443,-0.9066651944
 \Zn,0.3937537148,-0.0553844958,-1.5858958206\\Version=ES64L-G09RevD.01
 \State=1-A\HF=-1039.0921952\RMSD=2.700e-09\RMSF=4.979e-06\Dipole=0.996
 2254,-0.5455296,-2.1917554\Quadrupole=11.8086638,8.984969,-20.7936328,
 3.7076561,-6.5920225,10.0917559\PG=C01 [X(C14H27N5O2Zn1)]\\@


    WHAT WE HAVE LEARNED
 IS LIKE A HANDFUL OF EARTH;
  WHAT WE HAVE YET TO LEARN
   IS LIKE THE WHOLE WORLD.

         -- AVVAYIAR
 Job cpu time:       0 days  8 hours 18 minutes  0.5 seconds.
 File lengths (MBytes):  RWF=     44 Int=      0 D2E=      0 Chk=      7 Scr=      1
 Normal termination of Gaussian 09 at Tue Apr 21 05:40:46 2020.
